Starting phenix.real_space_refine on Fri Jul 26 11:44:54 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdl_41166/07_2024/8tdl_41166.cif" } resolution = 3.6 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= 0.007 sd= 0.080 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 70 5.16 5 C 11200 2.51 5 N 3052 2.21 5 O 3213 1.98 5 H 15197 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 720": "OD1" <-> "OD2" Residue "A ASP 727": "OD1" <-> "OD2" Residue "B PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 720": "OD1" <-> "OD2" Residue "B ASP 727": "OD1" <-> "OD2" Residue "C PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 720": "OD1" <-> "OD2" Residue "C ASP 727": "OD1" <-> "OD2" Residue "D PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 720": "OD1" <-> "OD2" Residue "D ASP 727": "OD1" <-> "OD2" Residue "E PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 720": "OD1" <-> "OD2" Residue "E ASP 727": "OD1" <-> "OD2" Residue "F PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 720": "OD1" <-> "OD2" Residue "F ASP 727": "OD1" <-> "OD2" Residue "G PHE 544": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ASP 720": "OD1" <-> "OD2" Residue "G ASP 727": "OD1" <-> "OD2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 32732 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "B" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "C" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "D" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "E" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "F" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Chain: "G" Number of atoms: 4676 Number of conformers: 1 Conformer: "" Number of residues, atoms: 364, 4676 Classifications: {'peptide': 364} Link IDs: {'PTRANS': 9, 'TRANS': 354} Chain breaks: 2 Unresolved non-hydrogen bonds: 484 Unresolved non-hydrogen angles: 632 Unresolved non-hydrogen dihedrals: 409 Unresolved non-hydrogen chiralities: 68 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 5, 'TRP:plan': 6, 'HIS:plan': 4, 'PHE:plan': 10, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 216 Time building chain proxies: 15.25, per 1000 atoms: 0.47 Number of scatterers: 32732 At special positions: 0 Unit cell: (135.3, 136.4, 140.8, 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 70 16.00 O 3213 8.00 N 3052 7.00 C 11200 6.00 H 15197 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: 24.91 Conformation dependent library (CDL) restraints added in 3.8 seconds 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4984 Finding SS restraints... Secondary structure from input PDB file: 70 helices and 9 sheets defined 64.6% alpha, 15.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.63 Creating SS restraints... Processing helix chain 'A' and resid 166 through 179 Processing helix chain 'A' and resid 189 through 193 Processing helix chain 'A' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU A 216 " --> pdb=" O PHE A 212 " (cutoff:3.500A) Processing helix chain 'A' and resid 236 through 270 removed outlier: 4.748A pdb=" N LYS A 248 " --> pdb=" O HIS A 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER A 249 " --> pdb=" O GLY A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS A 279 " --> pdb=" O PRO A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 534 Processing helix chain 'A' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE A 553 " --> pdb=" O VAL A 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE A 554 " --> pdb=" O ALA A 550 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR A 558 " --> pdb=" O ILE A 554 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN A 561 " --> pdb=" O SER A 557 " (cutoff:3.500A) Processing helix chain 'A' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR A 617 " --> pdb=" O ALA A 613 " (cutoff:3.500A) Processing helix chain 'A' and resid 642 through 660 Processing helix chain 'A' and resid 695 through 717 Processing helix chain 'B' and resid 167 through 179 Processing helix chain 'B' and resid 189 through 193 Processing helix chain 'B' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU B 216 " --> pdb=" O PHE B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 270 removed outlier: 4.749A pdb=" N LYS B 248 " --> pdb=" O HIS B 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER B 249 " --> pdb=" O GLY B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS B 279 " --> pdb=" O PRO B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 508 through 534 Processing helix chain 'B' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE B 553 " --> pdb=" O VAL B 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE B 554 " --> pdb=" O ALA B 550 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR B 558 " --> pdb=" O ILE B 554 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN B 561 " --> pdb=" O SER B 557 " (cutoff:3.500A) Processing helix chain 'B' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR B 617 " --> pdb=" O ALA B 613 " (cutoff:3.500A) Processing helix chain 'B' and resid 642 through 660 Processing helix chain 'B' and resid 695 through 717 Processing helix chain 'C' and resid 167 through 179 Processing helix chain 'C' and resid 189 through 193 Processing helix chain 'C' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU C 216 " --> pdb=" O PHE C 212 " (cutoff:3.500A) Processing helix chain 'C' and resid 236 through 270 removed outlier: 4.749A pdb=" N LYS C 248 " --> pdb=" O HIS C 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER C 249 " --> pdb=" O GLY C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS C 279 " --> pdb=" O PRO C 275 " (cutoff:3.500A) Processing helix chain 'C' and resid 508 through 534 Processing helix chain 'C' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE C 553 " --> pdb=" O VAL C 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE C 554 " --> pdb=" O ALA C 550 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR C 558 " --> pdb=" O ILE C 554 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ASN C 561 " --> pdb=" O SER C 557 " (cutoff:3.500A) Processing helix chain 'C' and resid 612 through 617 removed outlier: 3.632A pdb=" N THR C 617 " --> pdb=" O ALA C 613 " (cutoff:3.500A) Processing helix chain 'C' and resid 642 through 660 Processing helix chain 'C' and resid 695 through 717 Processing helix chain 'D' and resid 167 through 179 Processing helix chain 'D' and resid 189 through 193 Processing helix chain 'D' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU D 216 " --> pdb=" O PHE D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 236 through 270 removed outlier: 4.748A pdb=" N LYS D 248 " --> pdb=" O HIS D 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER D 249 " --> pdb=" O GLY D 245 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS D 279 " --> pdb=" O PRO D 275 " (cutoff:3.500A) Processing helix chain 'D' and resid 508 through 534 Processing helix chain 'D' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE D 553 " --> pdb=" O VAL D 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE D 554 " --> pdb=" O ALA D 550 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR D 558 " --> pdb=" O ILE D 554 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ASN D 561 " --> pdb=" O SER D 557 " (cutoff:3.500A) Processing helix chain 'D' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR D 617 " --> pdb=" O ALA D 613 " (cutoff:3.500A) Processing helix chain 'D' and resid 642 through 660 Processing helix chain 'D' and resid 695 through 717 Processing helix chain 'E' and resid 167 through 179 Processing helix chain 'E' and resid 189 through 193 Processing helix chain 'E' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU E 216 " --> pdb=" O PHE E 212 " (cutoff:3.500A) Processing helix chain 'E' and resid 236 through 270 removed outlier: 4.749A pdb=" N LYS E 248 " --> pdb=" O HIS E 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER E 249 " --> pdb=" O GLY E 245 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS E 279 " --> pdb=" O PRO E 275 " (cutoff:3.500A) Processing helix chain 'E' and resid 508 through 534 Processing helix chain 'E' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE E 553 " --> pdb=" O VAL E 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE E 554 " --> pdb=" O ALA E 550 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR E 558 " --> pdb=" O ILE E 554 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN E 561 " --> pdb=" O SER E 557 " (cutoff:3.500A) Processing helix chain 'E' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR E 617 " --> pdb=" O ALA E 613 " (cutoff:3.500A) Processing helix chain 'E' and resid 642 through 660 Processing helix chain 'E' and resid 695 through 717 Processing helix chain 'F' and resid 167 through 179 Processing helix chain 'F' and resid 189 through 193 Processing helix chain 'F' and resid 200 through 232 removed outlier: 4.732A pdb=" N MET F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LEU F 216 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing helix chain 'F' and resid 236 through 270 removed outlier: 4.749A pdb=" N LYS F 248 " --> pdb=" O HIS F 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER F 249 " --> pdb=" O GLY F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS F 279 " --> pdb=" O PRO F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 508 through 534 Processing helix chain 'F' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE F 553 " --> pdb=" O VAL F 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE F 554 " --> pdb=" O ALA F 550 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N THR F 558 " --> pdb=" O ILE F 554 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN F 561 " --> pdb=" O SER F 557 " (cutoff:3.500A) Processing helix chain 'F' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR F 617 " --> pdb=" O ALA F 613 " (cutoff:3.500A) Processing helix chain 'F' and resid 642 through 660 Processing helix chain 'F' and resid 695 through 717 Processing helix chain 'G' and resid 167 through 179 Processing helix chain 'G' and resid 189 through 193 Processing helix chain 'G' and resid 200 through 232 removed outlier: 4.731A pdb=" N MET G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU G 216 " --> pdb=" O PHE G 212 " (cutoff:3.500A) Processing helix chain 'G' and resid 236 through 270 removed outlier: 4.748A pdb=" N LYS G 248 " --> pdb=" O HIS G 244 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N SER G 249 " --> pdb=" O GLY G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 312 removed outlier: 3.546A pdb=" N LYS G 279 " --> pdb=" O PRO G 275 " (cutoff:3.500A) Processing helix chain 'G' and resid 508 through 534 Processing helix chain 'G' and resid 537 through 571 removed outlier: 3.602A pdb=" N PHE G 553 " --> pdb=" O VAL G 549 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE G 554 " --> pdb=" O ALA G 550 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR G 558 " --> pdb=" O ILE G 554 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASN G 561 " --> pdb=" O SER G 557 " (cutoff:3.500A) Processing helix chain 'G' and resid 612 through 617 removed outlier: 3.631A pdb=" N THR G 617 " --> pdb=" O ALA G 613 " (cutoff:3.500A) Processing helix chain 'G' and resid 642 through 660 Processing helix chain 'G' and resid 695 through 717 Processing sheet with id=AA1, first strand: chain 'A' and resid 580 through 583 removed outlier: 3.591A pdb=" N GLU A 591 " --> pdb=" O VAL A 599 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N VAL A 599 " --> pdb=" O GLU A 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET A 593 " --> pdb=" O THR A 597 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N THR A 597 " --> pdb=" O MET A 593 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS A 607 " --> pdb=" O ASN G 622 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE G 620 " --> pdb=" O TYR A 609 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU G 591 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL G 599 " --> pdb=" O GLU G 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET G 593 " --> pdb=" O THR G 597 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N THR G 597 " --> pdb=" O MET G 593 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS G 607 " --> pdb=" O ASN F 622 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE F 620 " --> pdb=" O TYR G 609 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU F 591 " --> pdb=" O VAL F 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL F 599 " --> pdb=" O GLU F 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET F 593 " --> pdb=" O THR F 597 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N THR F 597 " --> pdb=" O MET F 593 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS F 607 " --> pdb=" O ASN E 622 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE E 620 " --> pdb=" O TYR F 609 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU E 591 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL E 599 " --> pdb=" O GLU E 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET E 593 " --> pdb=" O THR E 597 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N THR E 597 " --> pdb=" O MET E 593 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS E 607 " --> pdb=" O ASN D 622 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE D 620 " --> pdb=" O TYR E 609 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU D 591 " --> pdb=" O VAL D 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL D 599 " --> pdb=" O GLU D 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET D 593 " --> pdb=" O THR D 597 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N THR D 597 " --> pdb=" O MET D 593 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS D 607 " --> pdb=" O ASN C 622 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE C 620 " --> pdb=" O TYR D 609 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU C 591 " --> pdb=" O VAL C 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL C 599 " --> pdb=" O GLU C 591 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N MET C 593 " --> pdb=" O THR C 597 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N THR C 597 " --> pdb=" O MET C 593 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS C 607 " --> pdb=" O ASN B 622 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE B 620 " --> pdb=" O TYR C 609 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU B 591 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL B 599 " --> pdb=" O GLU B 591 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N MET B 593 " --> pdb=" O THR B 597 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N THR B 597 " --> pdb=" O MET B 593 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LYS B 607 " --> pdb=" O ASN A 622 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ILE A 620 " --> pdb=" O TYR B 609 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 630 through 638 removed outlier: 6.403A pdb=" N LYS A 680 " --> pdb=" O ILE A 675 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE A 675 " --> pdb=" O LYS A 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS A 682 " --> pdb=" O LYS A 673 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ASP A 688 " --> pdb=" O VAL A 667 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N VAL A 667 " --> pdb=" O ASP A 688 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 726 through 731 removed outlier: 6.566A pdb=" N ASP A 727 " --> pdb=" O GLN B 726 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ILE B 728 " --> pdb=" O ASP A 727 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ASN A 729 " --> pdb=" O ILE B 728 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N LEU B 730 " --> pdb=" O ASN A 729 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR A 731 " --> pdb=" O LEU B 730 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ASP B 727 " --> pdb=" O GLN C 726 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ILE C 728 " --> pdb=" O ASP B 727 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ASN B 729 " --> pdb=" O ILE C 728 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LEU C 730 " --> pdb=" O ASN B 729 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR B 731 " --> pdb=" O LEU C 730 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ASP C 727 " --> pdb=" O GLN D 726 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N ILE D 728 " --> pdb=" O ASP C 727 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ASN C 729 " --> pdb=" O ILE D 728 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LEU D 730 " --> pdb=" O ASN C 729 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR C 731 " --> pdb=" O LEU D 730 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ASP D 727 " --> pdb=" O GLN E 726 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N ILE E 728 " --> pdb=" O ASP D 727 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ASN D 729 " --> pdb=" O ILE E 728 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LEU E 730 " --> pdb=" O ASN D 729 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR D 731 " --> pdb=" O LEU E 730 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ASP E 727 " --> pdb=" O GLN F 726 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ILE F 728 " --> pdb=" O ASP E 727 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N ASN E 729 " --> pdb=" O ILE F 728 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LEU F 730 " --> pdb=" O ASN E 729 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR E 731 " --> pdb=" O LEU F 730 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ASP F 727 " --> pdb=" O GLN G 726 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N ILE G 728 " --> pdb=" O ASP F 727 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ASN F 729 " --> pdb=" O ILE G 728 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N LEU G 730 " --> pdb=" O ASN F 729 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N THR F 731 " --> pdb=" O LEU G 730 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 630 through 638 removed outlier: 6.404A pdb=" N LYS B 680 " --> pdb=" O ILE B 675 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE B 675 " --> pdb=" O LYS B 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS B 682 " --> pdb=" O LYS B 673 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP B 688 " --> pdb=" O VAL B 667 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N VAL B 667 " --> pdb=" O ASP B 688 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 630 through 638 removed outlier: 6.403A pdb=" N LYS C 680 " --> pdb=" O ILE C 675 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE C 675 " --> pdb=" O LYS C 680 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LYS C 682 " --> pdb=" O LYS C 673 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP C 688 " --> pdb=" O VAL C 667 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL C 667 " --> pdb=" O ASP C 688 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 630 through 638 removed outlier: 6.403A pdb=" N LYS D 680 " --> pdb=" O ILE D 675 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE D 675 " --> pdb=" O LYS D 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS D 682 " --> pdb=" O LYS D 673 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP D 688 " --> pdb=" O VAL D 667 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N VAL D 667 " --> pdb=" O ASP D 688 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 630 through 638 removed outlier: 6.404A pdb=" N LYS E 680 " --> pdb=" O ILE E 675 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE E 675 " --> pdb=" O LYS E 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS E 682 " --> pdb=" O LYS E 673 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP E 688 " --> pdb=" O VAL E 667 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N VAL E 667 " --> pdb=" O ASP E 688 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'F' and resid 630 through 638 removed outlier: 6.404A pdb=" N LYS F 680 " --> pdb=" O ILE F 675 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ILE F 675 " --> pdb=" O LYS F 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS F 682 " --> pdb=" O LYS F 673 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP F 688 " --> pdb=" O VAL F 667 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N VAL F 667 " --> pdb=" O ASP F 688 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 630 through 638 removed outlier: 6.403A pdb=" N LYS G 680 " --> pdb=" O ILE G 675 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE G 675 " --> pdb=" O LYS G 680 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LYS G 682 " --> pdb=" O LYS G 673 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ASP G 688 " --> pdb=" O VAL G 667 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL G 667 " --> pdb=" O ASP G 688 " (cutoff:3.500A) 1490 hydrogen bonds defined for protein. 4446 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: 11.53 Time building geometry restraints manager: 26.20 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: 15176 1.03 - 1.23: 34 1.23 - 1.42: 7190 1.42 - 1.62: 10486 1.62 - 1.82: 119 Bond restraints: 33005 Sorted by residual: bond pdb=" CB MET F 629 " pdb=" CG MET F 629 " ideal model delta sigma weight residual 1.520 1.465 0.055 3.00e-02 1.11e+03 3.40e+00 bond pdb=" CB MET E 629 " pdb=" CG MET E 629 " ideal model delta sigma weight residual 1.520 1.465 0.055 3.00e-02 1.11e+03 3.37e+00 bond pdb=" CB MET A 629 " pdb=" CG MET A 629 " ideal model delta sigma weight residual 1.520 1.465 0.055 3.00e-02 1.11e+03 3.37e+00 bond pdb=" CB MET C 629 " pdb=" CG MET C 629 " ideal model delta sigma weight residual 1.520 1.465 0.055 3.00e-02 1.11e+03 3.36e+00 bond pdb=" CB MET G 629 " pdb=" CG MET G 629 " ideal model delta sigma weight residual 1.520 1.465 0.055 3.00e-02 1.11e+03 3.36e+00 ... (remaining 33000 not shown) Histogram of bond angle deviations from ideal: 60.70 - 78.26: 9 78.26 - 95.82: 33 95.82 - 113.38: 38051 113.38 - 130.94: 21062 130.94 - 148.50: 72 Bond angle restraints: 59227 Sorted by residual: angle pdb=" SD MET B 713 " pdb=" CG MET B 713 " pdb=" HG3 MET B 713 " ideal model delta sigma weight residual 108.00 60.70 47.30 3.00e+00 1.11e-01 2.49e+02 angle pdb=" CB MET B 713 " pdb=" CG MET B 713 " pdb=" HG3 MET B 713 " ideal model delta sigma weight residual 109.00 64.91 44.09 3.00e+00 1.11e-01 2.16e+02 angle pdb=" SD MET B 713 " pdb=" CE MET B 713 " pdb=" HE3 MET B 713 " ideal model delta sigma weight residual 109.00 148.50 -39.50 3.00e+00 1.11e-01 1.73e+02 angle pdb="HD22 LEU A 562 " pdb=" CD2 LEU A 562 " pdb="HD23 LEU A 562 " ideal model delta sigma weight residual 110.00 76.93 33.07 3.00e+00 1.11e-01 1.21e+02 angle pdb="HD21 LEU F 562 " pdb=" CD2 LEU F 562 " pdb="HD23 LEU F 562 " ideal model delta sigma weight residual 110.00 76.98 33.02 3.00e+00 1.11e-01 1.21e+02 ... (remaining 59222 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.41: 14653 13.41 - 26.83: 934 26.83 - 40.24: 232 40.24 - 53.65: 197 53.65 - 67.07: 77 Dihedral angle restraints: 16093 sinusoidal: 7595 harmonic: 8498 Sorted by residual: dihedral pdb=" CA TYR C 610 " pdb=" C TYR C 610 " pdb=" N PRO C 611 " pdb=" CA PRO C 611 " ideal model delta harmonic sigma weight residual 180.00 161.06 18.94 0 5.00e+00 4.00e-02 1.43e+01 dihedral pdb=" CA TYR B 610 " pdb=" C TYR B 610 " pdb=" N PRO B 611 " pdb=" CA PRO B 611 " ideal model delta harmonic sigma weight residual 180.00 161.09 18.91 0 5.00e+00 4.00e-02 1.43e+01 dihedral pdb=" CA TYR G 610 " pdb=" C TYR G 610 " pdb=" N PRO G 611 " pdb=" CA PRO G 611 " ideal model delta harmonic sigma weight residual 180.00 161.10 18.90 0 5.00e+00 4.00e-02 1.43e+01 ... (remaining 16090 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 1820 0.025 - 0.049: 704 0.049 - 0.074: 313 0.074 - 0.099: 137 0.099 - 0.124: 106 Chirality restraints: 3080 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 2.56 -0.12 2.00e-01 2.50e+01 3.82e-01 chirality pdb=" CA VAL A 670 " pdb=" N VAL A 670 " pdb=" C VAL A 670 " pdb=" CB VAL A 670 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.79e-01 chirality pdb=" CA ILE E 675 " pdb=" N ILE E 675 " pdb=" C ILE E 675 " pdb=" CB ILE E 675 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.75e-01 ... (remaining 3077 not shown) Planarity restraints: 5593 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 274 " 0.038 5.00e-02 4.00e+02 5.76e-02 5.30e+00 pdb=" N PRO A 275 " -0.100 5.00e-02 4.00e+02 pdb=" CA PRO A 275 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO A 275 " 0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER F 274 " -0.038 5.00e-02 4.00e+02 5.75e-02 5.30e+00 pdb=" N PRO F 275 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO F 275 " -0.030 5.00e-02 4.00e+02 pdb=" CD PRO F 275 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER D 274 " -0.038 5.00e-02 4.00e+02 5.74e-02 5.28e+00 pdb=" N PRO D 275 " 0.099 5.00e-02 4.00e+02 pdb=" CA PRO D 275 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO D 275 " -0.032 5.00e-02 4.00e+02 ... (remaining 5590 not shown) Histogram of nonbonded interaction distances: 1.38 - 2.02: 329 2.02 - 2.67: 43789 2.67 - 3.31: 91381 3.31 - 3.96: 109587 3.96 - 4.60: 170390 Nonbonded interactions: 415476 Sorted by model distance: nonbonded pdb=" HB2 MET B 713 " pdb=" HG3 MET B 713 " model vdw 1.377 1.952 nonbonded pdb=" HG LEU G 562 " pdb="HD22 LEU G 562 " model vdw 1.671 1.952 nonbonded pdb=" HG LEU B 562 " pdb="HD22 LEU B 562 " model vdw 1.671 1.952 nonbonded pdb=" HG LEU D 562 " pdb="HD22 LEU D 562 " model vdw 1.671 1.952 nonbonded pdb=" HG LEU C 562 " pdb="HD22 LEU C 562 " model vdw 1.672 1.952 ... (remaining 415471 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.280 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: 0.610 Extract box with map and model: 1.300 Check model and map are aligned: 0.260 Set scattering table: 0.320 Process input model: 98.370 Find NCS groups from input model: 0.990 Set up NCS constraints: 0.120 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: 105.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8017 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 : 0.003 0.055 17808 Z= 0.197 Angle : 0.487 7.662 24381 Z= 0.269 Chirality : 0.039 0.124 3080 Planarity : 0.004 0.058 3129 Dihedral : 11.612 63.935 5663 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % 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: 3.94 (0.17), residues: 2506 helix: 4.19 (0.12), residues: 1512 sheet: 0.02 (0.30), residues: 322 loop : 0.04 (0.25), residues: 672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP A 529 HIS 0.004 0.001 HIS D 689 PHE 0.032 0.002 PHE A 544 TYR 0.005 0.001 TYR F 575 ARG 0.001 0.000 ARG B 712 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 283 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 283 time to evaluate : 2.913 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9128 (mp) cc_final: 0.8820 (mp) REVERT: A 559 CYS cc_start: 0.8329 (m) cc_final: 0.7870 (m) REVERT: B 720 ASP cc_start: 0.7283 (p0) cc_final: 0.7069 (p0) REVERT: C 629 MET cc_start: 0.7522 (mtt) cc_final: 0.6905 (mtt) REVERT: F 629 MET cc_start: 0.7660 (mtt) cc_final: 0.7337 (mtt) REVERT: G 297 PHE cc_start: 0.9259 (m-80) cc_final: 0.9050 (m-80) REVERT: G 555 ILE cc_start: 0.9116 (mp) cc_final: 0.8872 (mp) REVERT: G 559 CYS cc_start: 0.8526 (m) cc_final: 0.8204 (m) outliers start: 0 outliers final: 0 residues processed: 283 average time/residue: 0.4160 time to fit residues: 199.0255 Evaluate side-chains 240 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 240 time to evaluate : 2.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 212 optimal weight: 5.9990 chunk 191 optimal weight: 10.0000 chunk 105 optimal weight: 4.9990 chunk 65 optimal weight: 3.9990 chunk 128 optimal weight: 0.2980 chunk 102 optimal weight: 2.9990 chunk 197 optimal weight: 20.0000 chunk 76 optimal weight: 50.0000 chunk 120 optimal weight: 10.0000 chunk 147 optimal weight: 50.0000 chunk 228 optimal weight: 1.9990 overall best weight: 2.8588 ------------------------------------------------------------------------------- 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: 0.8103 moved from start: 0.1301 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 17808 Z= 0.295 Angle : 0.538 18.306 24381 Z= 0.296 Chirality : 0.040 0.159 3080 Planarity : 0.004 0.056 3129 Dihedral : 3.639 14.579 2632 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 4.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 1.60 % Allowed : 5.76 % Favored : 92.65 % 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: 3.72 (0.17), residues: 2506 helix: 4.02 (0.12), residues: 1582 sheet: -0.06 (0.29), residues: 322 loop : -0.61 (0.26), residues: 602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP G 664 HIS 0.006 0.001 HIS B 668 PHE 0.041 0.001 PHE B 297 TYR 0.014 0.002 TYR G 610 ARG 0.001 0.000 ARG E 625 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 276 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 253 time to evaluate : 2.731 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9156 (mp) cc_final: 0.8861 (mp) REVERT: A 559 CYS cc_start: 0.8434 (m) cc_final: 0.8005 (m) REVERT: B 542 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8955 (pp) REVERT: D 542 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8910 (pp) REVERT: D 727 ASP cc_start: 0.8752 (p0) cc_final: 0.8491 (p0) REVERT: E 629 MET cc_start: 0.8072 (mtt) cc_final: 0.7621 (mtt) REVERT: F 629 MET cc_start: 0.8262 (mtt) cc_final: 0.7975 (mtt) REVERT: G 542 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8941 (pp) REVERT: G 555 ILE cc_start: 0.9121 (mp) cc_final: 0.8878 (mp) REVERT: G 559 CYS cc_start: 0.8636 (m) cc_final: 0.8329 (m) outliers start: 23 outliers final: 13 residues processed: 261 average time/residue: 0.4221 time to fit residues: 186.9854 Evaluate side-chains 254 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 238 time to evaluate : 2.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 542 LEU Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 562 LEU Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 296 PHE Chi-restraints excluded: chain G residue 542 LEU Chi-restraints excluded: chain G residue 562 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 127 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 190 optimal weight: 0.9980 chunk 155 optimal weight: 9.9990 chunk 63 optimal weight: 1.9990 chunk 229 optimal weight: 6.9990 chunk 247 optimal weight: 4.9990 chunk 204 optimal weight: 0.9990 chunk 227 optimal weight: 20.0000 chunk 78 optimal weight: 4.9990 chunk 183 optimal weight: 50.0000 overall best weight: 2.7988 ------------------------------------------------------------------------------- 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: 0.8125 moved from start: 0.1639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 17808 Z= 0.257 Angle : 0.479 19.985 24381 Z= 0.263 Chirality : 0.039 0.166 3080 Planarity : 0.004 0.048 3129 Dihedral : 3.487 14.607 2632 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 5.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 1.39 % Allowed : 6.52 % Favored : 92.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.01 (0.17), residues: 2506 helix: 4.31 (0.12), residues: 1547 sheet: -0.36 (0.30), residues: 322 loop : -0.16 (0.26), residues: 637 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP G 664 HIS 0.004 0.001 HIS D 689 PHE 0.039 0.001 PHE E 297 TYR 0.013 0.002 TYR G 610 ARG 0.001 0.000 ARG G 625 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 275 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 255 time to evaluate : 2.626 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9150 (mp) cc_final: 0.8868 (mp) REVERT: A 559 CYS cc_start: 0.8449 (m) cc_final: 0.8065 (m) REVERT: B 542 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8989 (pp) REVERT: B 588 MET cc_start: 0.8374 (ptp) cc_final: 0.8108 (ptp) REVERT: D 542 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8925 (pp) REVERT: D 727 ASP cc_start: 0.8754 (p0) cc_final: 0.8483 (p0) REVERT: F 629 MET cc_start: 0.8479 (OUTLIER) cc_final: 0.8258 (mtt) REVERT: G 555 ILE cc_start: 0.9105 (mp) cc_final: 0.8876 (mp) REVERT: G 559 CYS cc_start: 0.8579 (m) cc_final: 0.8313 (m) outliers start: 20 outliers final: 13 residues processed: 262 average time/residue: 0.4673 time to fit residues: 209.5439 Evaluate side-chains 252 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 236 time to evaluate : 3.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 542 LEU Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain D residue 629 MET Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain F residue 629 MET Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 226 optimal weight: 0.9990 chunk 172 optimal weight: 3.9990 chunk 118 optimal weight: 6.9990 chunk 25 optimal weight: 0.5980 chunk 109 optimal weight: 30.0000 chunk 153 optimal weight: 30.0000 chunk 230 optimal weight: 0.8980 chunk 243 optimal weight: 3.9990 chunk 120 optimal weight: 10.0000 chunk 218 optimal weight: 50.0000 chunk 65 optimal weight: 0.0970 overall best weight: 1.3182 ------------------------------------------------------------------------------- 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: 0.8108 moved from start: 0.1869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 17808 Z= 0.153 Angle : 0.458 19.163 24381 Z= 0.250 Chirality : 0.039 0.167 3080 Planarity : 0.004 0.046 3129 Dihedral : 3.365 14.176 2632 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 4.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.80 % Favored : 99.20 % Rotamer: Outliers : 1.32 % Allowed : 7.42 % Favored : 91.26 % 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: 4.11 (0.17), residues: 2506 helix: 4.30 (0.12), residues: 1589 sheet: -0.35 (0.30), residues: 322 loop : -0.16 (0.26), residues: 595 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP G 664 HIS 0.003 0.001 HIS E 689 PHE 0.041 0.001 PHE B 297 TYR 0.012 0.001 TYR G 610 ARG 0.001 0.000 ARG D 712 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 269 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 250 time to evaluate : 2.624 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9198 (mp) cc_final: 0.8883 (mp) REVERT: A 559 CYS cc_start: 0.8491 (m) cc_final: 0.8111 (m) REVERT: A 629 MET cc_start: 0.8419 (mtt) cc_final: 0.7997 (mtt) REVERT: B 542 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8990 (pp) REVERT: C 297 PHE cc_start: 0.9328 (m-80) cc_final: 0.9064 (m-80) REVERT: C 559 CYS cc_start: 0.8480 (m) cc_final: 0.8225 (m) REVERT: C 593 MET cc_start: 0.8973 (mtp) cc_final: 0.8749 (mtt) REVERT: D 727 ASP cc_start: 0.8712 (p0) cc_final: 0.8439 (p0) REVERT: F 629 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.8146 (mtt) REVERT: G 555 ILE cc_start: 0.9115 (mp) cc_final: 0.8786 (mp) REVERT: G 559 CYS cc_start: 0.8526 (m) cc_final: 0.8206 (m) REVERT: G 629 MET cc_start: 0.8510 (mtt) cc_final: 0.7950 (mtt) outliers start: 19 outliers final: 13 residues processed: 256 average time/residue: 0.4379 time to fit residues: 190.8813 Evaluate side-chains 253 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 238 time to evaluate : 2.813 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 542 LEU Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 566 ILE Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain D residue 629 MET Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 629 MET Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 202 optimal weight: 5.9990 chunk 138 optimal weight: 3.9990 chunk 3 optimal weight: 50.0000 chunk 181 optimal weight: 3.9990 chunk 100 optimal weight: 3.9990 chunk 207 optimal weight: 1.9990 chunk 168 optimal weight: 3.9990 chunk 0 optimal weight: 80.0000 chunk 124 optimal weight: 9.9990 chunk 218 optimal weight: 50.0000 chunk 61 optimal weight: 0.6980 overall best weight: 2.9388 ------------------------------------------------------------------------------- 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: 0.8144 moved from start: 0.2055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 17808 Z= 0.291 Angle : 0.480 19.203 24381 Z= 0.264 Chirality : 0.039 0.140 3080 Planarity : 0.004 0.042 3129 Dihedral : 3.352 13.997 2632 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.11 % Allowed : 7.84 % Favored : 91.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.05 (0.17), residues: 2506 helix: 4.28 (0.12), residues: 1603 sheet: -0.44 (0.30), residues: 322 loop : -0.35 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP F 664 HIS 0.004 0.001 HIS A 668 PHE 0.032 0.001 PHE F 297 TYR 0.021 0.001 TYR C 623 ARG 0.001 0.000 ARG C 625 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 260 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 244 time to evaluate : 2.572 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9139 (mp) cc_final: 0.8823 (mp) REVERT: A 559 CYS cc_start: 0.8438 (m) cc_final: 0.8106 (m) REVERT: A 629 MET cc_start: 0.8552 (mtt) cc_final: 0.8139 (mtt) REVERT: C 559 CYS cc_start: 0.8462 (m) cc_final: 0.8226 (m) REVERT: D 727 ASP cc_start: 0.8743 (p0) cc_final: 0.8469 (p0) REVERT: F 629 MET cc_start: 0.8680 (OUTLIER) cc_final: 0.8410 (mtt) REVERT: G 555 ILE cc_start: 0.9101 (mp) cc_final: 0.8780 (mp) REVERT: G 559 CYS cc_start: 0.8532 (m) cc_final: 0.8234 (m) outliers start: 16 outliers final: 13 residues processed: 250 average time/residue: 0.4128 time to fit residues: 174.5912 Evaluate side-chains 248 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 234 time to evaluate : 2.594 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain C residue 566 ILE Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 629 MET Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 81 optimal weight: 40.0000 chunk 219 optimal weight: 50.0000 chunk 48 optimal weight: 6.9990 chunk 143 optimal weight: 0.1980 chunk 60 optimal weight: 2.9990 chunk 243 optimal weight: 2.9990 chunk 202 optimal weight: 4.9990 chunk 112 optimal weight: 50.0000 chunk 20 optimal weight: 0.4980 chunk 80 optimal weight: 10.0000 chunk 128 optimal weight: 0.2980 overall best weight: 1.3984 ------------------------------------------------------------------------------- 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: 0.8120 moved from start: 0.2215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 17808 Z= 0.154 Angle : 0.444 20.147 24381 Z= 0.242 Chirality : 0.038 0.134 3080 Planarity : 0.003 0.041 3129 Dihedral : 3.264 13.863 2632 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 0.90 % Allowed : 8.53 % Favored : 90.57 % 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: 4.25 (0.17), residues: 2506 helix: 4.40 (0.12), residues: 1603 sheet: -0.29 (0.30), residues: 322 loop : -0.23 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP G 664 HIS 0.002 0.001 HIS B 689 PHE 0.034 0.001 PHE G 297 TYR 0.010 0.001 TYR G 610 ARG 0.001 0.000 ARG F 712 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 255 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 242 time to evaluate : 2.618 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9139 (mp) cc_final: 0.8822 (mp) REVERT: A 559 CYS cc_start: 0.8479 (m) cc_final: 0.8157 (m) REVERT: A 629 MET cc_start: 0.8507 (mtt) cc_final: 0.8101 (mtt) REVERT: C 559 CYS cc_start: 0.8406 (m) cc_final: 0.8205 (m) REVERT: D 727 ASP cc_start: 0.8714 (p0) cc_final: 0.8451 (p0) REVERT: G 555 ILE cc_start: 0.9118 (mp) cc_final: 0.8794 (mp) REVERT: G 559 CYS cc_start: 0.8497 (m) cc_final: 0.8185 (m) outliers start: 13 outliers final: 13 residues processed: 248 average time/residue: 0.4325 time to fit residues: 182.2846 Evaluate side-chains 246 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 233 time to evaluate : 2.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain C residue 551 LEU Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 235 optimal weight: 4.9990 chunk 27 optimal weight: 1.9990 chunk 138 optimal weight: 3.9990 chunk 178 optimal weight: 2.9990 chunk 137 optimal weight: 0.8980 chunk 205 optimal weight: 0.5980 chunk 136 optimal weight: 1.9990 chunk 242 optimal weight: 5.9990 chunk 152 optimal weight: 8.9990 chunk 148 optimal weight: 50.0000 chunk 112 optimal weight: 50.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- 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: 0.8125 moved from start: 0.2257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 17808 Z= 0.182 Angle : 0.446 20.439 24381 Z= 0.243 Chirality : 0.038 0.131 3080 Planarity : 0.003 0.040 3129 Dihedral : 3.198 13.649 2632 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 1.18 % Allowed : 8.60 % Favored : 90.22 % 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: 4.31 (0.17), residues: 2506 helix: 4.45 (0.12), residues: 1603 sheet: -0.28 (0.30), residues: 322 loop : -0.20 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP B 298 HIS 0.002 0.001 HIS B 668 PHE 0.025 0.001 PHE G 297 TYR 0.015 0.001 TYR C 623 ARG 0.001 0.000 ARG A 712 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 254 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 237 time to evaluate : 2.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9172 (mp) cc_final: 0.8831 (mp) REVERT: A 559 CYS cc_start: 0.8341 (m) cc_final: 0.8026 (m) REVERT: A 629 MET cc_start: 0.8480 (mtt) cc_final: 0.8090 (mtt) REVERT: D 727 ASP cc_start: 0.8693 (p0) cc_final: 0.8437 (p0) REVERT: G 555 ILE cc_start: 0.9185 (mp) cc_final: 0.8908 (mp) REVERT: G 559 CYS cc_start: 0.8466 (m) cc_final: 0.8207 (m) outliers start: 17 outliers final: 15 residues processed: 243 average time/residue: 0.4268 time to fit residues: 175.7502 Evaluate side-chains 244 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 229 time to evaluate : 2.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 551 LEU Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain F residue 678 MET Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 150 optimal weight: 10.0000 chunk 96 optimal weight: 3.9990 chunk 145 optimal weight: 50.0000 chunk 73 optimal weight: 50.0000 chunk 47 optimal weight: 10.0000 chunk 154 optimal weight: 3.9990 chunk 165 optimal weight: 0.8980 chunk 120 optimal weight: 6.9990 chunk 22 optimal weight: 5.9990 chunk 190 optimal weight: 1.9990 chunk 220 optimal weight: 50.0000 overall best weight: 3.3788 ------------------------------------------------------------------------------- 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: 0.8156 moved from start: 0.2509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 17808 Z= 0.310 Angle : 0.483 20.220 24381 Z= 0.266 Chirality : 0.039 0.134 3080 Planarity : 0.004 0.039 3129 Dihedral : 3.272 13.671 2632 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 1.04 % Allowed : 9.29 % Favored : 89.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.20 (0.17), residues: 2506 helix: 4.37 (0.12), residues: 1603 sheet: -0.37 (0.30), residues: 322 loop : -0.23 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP F 664 HIS 0.004 0.001 HIS A 668 PHE 0.040 0.001 PHE G 297 TYR 0.012 0.001 TYR C 575 ARG 0.001 0.000 ARG C 625 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 254 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 239 time to evaluate : 2.681 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9148 (mp) cc_final: 0.8801 (mp) REVERT: A 559 CYS cc_start: 0.8388 (m) cc_final: 0.8075 (m) REVERT: A 629 MET cc_start: 0.8540 (mtt) cc_final: 0.8170 (mtt) REVERT: D 727 ASP cc_start: 0.8732 (p0) cc_final: 0.8527 (p0) REVERT: G 555 ILE cc_start: 0.9158 (mp) cc_final: 0.8874 (mp) REVERT: G 559 CYS cc_start: 0.8520 (m) cc_final: 0.8265 (m) outliers start: 15 outliers final: 14 residues processed: 245 average time/residue: 0.4261 time to fit residues: 177.8194 Evaluate side-chains 249 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 235 time to evaluate : 2.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 551 LEU Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 232 optimal weight: 6.9990 chunk 212 optimal weight: 2.9990 chunk 226 optimal weight: 6.9990 chunk 136 optimal weight: 2.9990 chunk 98 optimal weight: 0.9990 chunk 177 optimal weight: 3.9990 chunk 69 optimal weight: 2.9990 chunk 204 optimal weight: 0.8980 chunk 214 optimal weight: 3.9990 chunk 225 optimal weight: 20.0000 chunk 148 optimal weight: 50.0000 overall best weight: 2.1788 ------------------------------------------------------------------------------- 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: 0.8142 moved from start: 0.2513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 17808 Z= 0.211 Angle : 0.455 20.582 24381 Z= 0.250 Chirality : 0.038 0.132 3080 Planarity : 0.003 0.040 3129 Dihedral : 3.227 13.512 2632 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 1.11 % Allowed : 9.36 % Favored : 89.53 % 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 (0.17), residues: 2506 helix: 4.43 (0.12), residues: 1603 sheet: -0.31 (0.30), residues: 322 loop : -0.18 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP G 664 HIS 0.002 0.001 HIS A 668 PHE 0.041 0.001 PHE G 297 TYR 0.011 0.001 TYR G 610 ARG 0.001 0.000 ARG B 712 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 249 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 233 time to evaluate : 2.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9173 (mp) cc_final: 0.8828 (mp) REVERT: A 559 CYS cc_start: 0.8360 (m) cc_final: 0.8036 (m) REVERT: A 629 MET cc_start: 0.8512 (mtt) cc_final: 0.8147 (mtt) REVERT: D 727 ASP cc_start: 0.8726 (p0) cc_final: 0.8511 (p0) REVERT: G 555 ILE cc_start: 0.9144 (mp) cc_final: 0.8852 (mp) REVERT: G 559 CYS cc_start: 0.8487 (m) cc_final: 0.8233 (m) outliers start: 16 outliers final: 16 residues processed: 240 average time/residue: 0.4212 time to fit residues: 170.8956 Evaluate side-chains 246 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 230 time to evaluate : 2.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 551 LEU Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 562 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain F residue 678 MET Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 239 optimal weight: 1.9990 chunk 146 optimal weight: 0.0170 chunk 113 optimal weight: 50.0000 chunk 166 optimal weight: 2.9990 chunk 251 optimal weight: 3.9990 chunk 231 optimal weight: 0.9990 chunk 199 optimal weight: 5.9990 chunk 20 optimal weight: 2.9990 chunk 154 optimal weight: 0.6980 chunk 122 optimal weight: 6.9990 chunk 158 optimal weight: 1.9990 overall best weight: 1.1424 ------------------------------------------------------------------------------- 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: 0.8123 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 17808 Z= 0.145 Angle : 0.449 20.906 24381 Z= 0.245 Chirality : 0.039 0.141 3080 Planarity : 0.003 0.040 3129 Dihedral : 3.141 13.158 2632 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 1.18 % Allowed : 9.92 % Favored : 88.90 % 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: 4.40 (0.17), residues: 2506 helix: 4.49 (0.12), residues: 1603 sheet: -0.27 (0.30), residues: 322 loop : -0.04 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP F 664 HIS 0.002 0.001 HIS B 689 PHE 0.019 0.001 PHE E 297 TYR 0.011 0.001 TYR G 610 ARG 0.001 0.000 ARG B 712 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5012 Ramachandran restraints generated. 2506 Oldfield, 0 Emsley, 2506 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue 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 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 VAL 206 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue VAL 208 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue VAL 239 is missing expected H atoms. Skipping. Residue LEU 240 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue VAL 243 is missing expected H atoms. Skipping. Residue LEU 246 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue SER 249 is missing expected H atoms. Skipping. Residue VAL 250 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue ILE 254 is missing expected H atoms. Skipping. Residue LEU 256 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue ILE 259 is missing expected H atoms. Skipping. Residue LEU 260 is missing expected H atoms. Skipping. Residue VAL 261 is missing expected H atoms. Skipping. Residue ILE 264 is missing expected H atoms. Skipping. Residue LEU 265 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue THR 278 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue THR 285 is missing expected H atoms. Skipping. Residue THR 287 is missing expected H atoms. Skipping. Residue LEU 288 is missing expected H atoms. Skipping. Residue ILE 289 is missing expected H atoms. Skipping. Residue SER 290 is missing expected H atoms. Skipping. Residue ILE 291 is missing expected H atoms. Skipping. Residue THR 293 is missing expected H atoms. Skipping. Residue LEU 299 is missing expected H atoms. Skipping. Residue LEU 303 is missing expected H atoms. Skipping. Residue LEU 305 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LYS 515 is missing expected H atoms. Skipping. Residue MET 522 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue LEU 532 is missing expected H atoms. Skipping. Residue LEU 533 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue THR 537 is missing expected H atoms. Skipping. Residue LYS 539 is missing expected H atoms. Skipping. Residue VAL 540 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Evaluate side-chains 254 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 237 time to evaluate : 2.959 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 555 ILE cc_start: 0.9210 (mp) cc_final: 0.8875 (mp) REVERT: A 559 CYS cc_start: 0.8370 (m) cc_final: 0.8068 (m) REVERT: A 629 MET cc_start: 0.8486 (mtt) cc_final: 0.8146 (mtt) REVERT: D 727 ASP cc_start: 0.8683 (p0) cc_final: 0.8420 (p0) REVERT: G 555 ILE cc_start: 0.9157 (mp) cc_final: 0.8877 (mp) REVERT: G 559 CYS cc_start: 0.8509 (m) cc_final: 0.8264 (m) REVERT: G 720 ASP cc_start: 0.7612 (p0) cc_final: 0.7355 (p0) outliers start: 17 outliers final: 16 residues processed: 243 average time/residue: 0.4299 time to fit residues: 178.0479 Evaluate side-chains 250 residues out of total 2345 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 234 time to evaluate : 2.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 551 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain A residue 727 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain C residue 551 LEU 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 551 LEU Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain G residue 562 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 727 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 212 optimal weight: 3.9990 chunk 61 optimal weight: 0.9980 chunk 184 optimal weight: 20.0000 chunk 29 optimal weight: 0.2980 chunk 55 optimal weight: 3.9990 chunk 200 optimal weight: 2.9990 chunk 83 optimal weight: 20.0000 chunk 205 optimal weight: 0.8980 chunk 25 optimal weight: 2.9990 chunk 36 optimal weight: 80.0000 chunk 175 optimal weight: 4.9990 overall best weight: 1.6384 ------------------------------------------------------------------------------- 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 = 0.3665 r_free = 0.3665 target = 0.086698 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3000 r_free = 0.3000 target = 0.061881 restraints weight = 199269.709| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.063429 restraints weight = 73656.665| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3053 r_free = 0.3053 target = 0.064263 restraints weight = 40038.021| |-----------------------------------------------------------------------------| r_work (final): 0.2973 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.2606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 17808 Z= 0.181 Angle : 0.450 20.946 24381 Z= 0.245 Chirality : 0.038 0.154 3080 Planarity : 0.003 0.039 3129 Dihedral : 3.101 13.056 2632 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 5.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 1.04 % Allowed : 9.71 % Favored : 89.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.41 (0.17), residues: 2506 helix: 4.50 (0.11), residues: 1603 sheet: -0.29 (0.29), residues: 322 loop : -0.04 (0.26), residues: 581 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.000 TRP G 298 HIS 0.002 0.001 HIS A 668 PHE 0.047 0.001 PHE G 297 TYR 0.011 0.001 TYR G 610 ARG 0.001 0.000 ARG F 712 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5028.50 seconds wall clock time: 89 minutes 14.91 seconds (5354.91 seconds total)