Starting phenix.real_space_refine on Tue Dec 12 20:39:27 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/12_2023/6uvr_20914.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 84 5.16 5 C 8436 2.51 5 N 2280 2.21 5 O 2196 1.98 5 H 9696 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "K ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "H ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "I ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "J ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "G ARG 165": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 22692 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "K" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "L" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "B" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "H" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "C" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "I" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "D" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "J" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "E" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "F" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Chain: "G" Number of atoms: 1891 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1891 Classifications: {'peptide': 160} Link IDs: {'PTRANS': 6, 'TRANS': 153} Chain breaks: 1 Unresolved non-hydrogen bonds: 217 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 172 Unresolved non-hydrogen chiralities: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 4, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 84 Time building chain proxies: 11.31, per 1000 atoms: 0.50 Number of scatterers: 22692 At special positions: 0 Unit cell: (98.58, 91.16, 140.98, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 84 16.00 O 2196 8.00 N 2280 7.00 C 8436 6.00 H 9696 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=36, symmetry=0 Simple disulfide: pdb=" SG CYS A 53 " - pdb=" SG CYS A 180 " distance=2.03 Simple disulfide: pdb=" SG CYS A 60 " - pdb=" SG CYS A 174 " distance=2.02 Simple disulfide: pdb=" SG CYS A 64 " - pdb=" SG CYS A 169 " distance=2.03 Simple disulfide: pdb=" SG CYS K 53 " - pdb=" SG CYS K 180 " distance=2.03 Simple disulfide: pdb=" SG CYS K 60 " - pdb=" SG CYS K 174 " distance=2.02 Simple disulfide: pdb=" SG CYS K 64 " - pdb=" SG CYS K 169 " distance=2.03 Simple disulfide: pdb=" SG CYS L 53 " - pdb=" SG CYS L 180 " distance=2.03 Simple disulfide: pdb=" SG CYS L 60 " - pdb=" SG CYS L 174 " distance=2.02 Simple disulfide: pdb=" SG CYS L 64 " - pdb=" SG CYS L 169 " distance=2.03 Simple disulfide: pdb=" SG CYS B 53 " - pdb=" SG CYS B 180 " distance=2.03 Simple disulfide: pdb=" SG CYS B 60 " - pdb=" SG CYS B 174 " distance=2.02 Simple disulfide: pdb=" SG CYS B 64 " - pdb=" SG CYS B 169 " distance=2.03 Simple disulfide: pdb=" SG CYS H 53 " - pdb=" SG CYS H 180 " distance=2.03 Simple disulfide: pdb=" SG CYS H 60 " - pdb=" SG CYS H 174 " distance=2.02 Simple disulfide: pdb=" SG CYS H 64 " - pdb=" SG CYS H 169 " distance=2.03 Simple disulfide: pdb=" SG CYS C 53 " - pdb=" SG CYS C 180 " distance=2.03 Simple disulfide: pdb=" SG CYS C 60 " - pdb=" SG CYS C 174 " distance=2.02 Simple disulfide: pdb=" SG CYS C 64 " - pdb=" SG CYS C 169 " distance=2.03 Simple disulfide: pdb=" SG CYS I 53 " - pdb=" SG CYS I 180 " distance=2.03 Simple disulfide: pdb=" SG CYS I 60 " - pdb=" SG CYS I 174 " distance=2.02 Simple disulfide: pdb=" SG CYS I 64 " - pdb=" SG CYS I 169 " distance=2.03 Simple disulfide: pdb=" SG CYS D 53 " - pdb=" SG CYS D 180 " distance=2.03 Simple disulfide: pdb=" SG CYS D 60 " - pdb=" SG CYS D 174 " distance=2.02 Simple disulfide: pdb=" SG CYS D 64 " - pdb=" SG CYS D 169 " distance=2.03 Simple disulfide: pdb=" SG CYS J 53 " - pdb=" SG CYS J 180 " distance=2.03 Simple disulfide: pdb=" SG CYS J 60 " - pdb=" SG CYS J 174 " distance=2.02 Simple disulfide: pdb=" SG CYS J 64 " - pdb=" SG CYS J 169 " distance=2.03 Simple disulfide: pdb=" SG CYS E 53 " - pdb=" SG CYS E 180 " distance=2.03 Simple disulfide: pdb=" SG CYS E 60 " - pdb=" SG CYS E 174 " distance=2.02 Simple disulfide: pdb=" SG CYS E 64 " - pdb=" SG CYS E 169 " distance=2.03 Simple disulfide: pdb=" SG CYS F 53 " - pdb=" SG CYS F 180 " distance=2.03 Simple disulfide: pdb=" SG CYS F 60 " - pdb=" SG CYS F 174 " distance=2.02 Simple disulfide: pdb=" SG CYS F 64 " - pdb=" SG CYS F 169 " distance=2.03 Simple disulfide: pdb=" SG CYS G 53 " - pdb=" SG CYS G 180 " distance=2.03 Simple disulfide: pdb=" SG CYS G 60 " - pdb=" SG CYS G 174 " distance=2.02 Simple disulfide: pdb=" SG CYS G 64 " - pdb=" SG CYS G 169 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 17.23 Conformation dependent library (CDL) restraints added in 3.2 seconds 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3720 Finding SS restraints... Secondary structure from input PDB file: 71 helices and 12 sheets defined 70.4% alpha, 3.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.66 Creating SS restraints... Processing helix chain 'A' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE A 23 " --> pdb=" O SER A 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA A 39 " --> pdb=" O ILE A 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS A 41 " --> pdb=" O VAL A 37 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP A 46 " --> pdb=" O VAL A 43 " (cutoff:3.500A) Processing helix chain 'A' and resid 59 through 69 Processing helix chain 'A' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU A 76 " --> pdb=" O SER A 72 " (cutoff:3.500A) Proline residue: A 87 - end of helix removed outlier: 3.706A pdb=" N MET A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU A 147 " --> pdb=" O ARG A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 184 through 211 Processing helix chain 'K' and resid 19 through 41 removed outlier: 4.218A pdb=" N ILE K 23 " --> pdb=" O SER K 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA K 39 " --> pdb=" O ILE K 35 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS K 41 " --> pdb=" O VAL K 37 " (cutoff:3.500A) Processing helix chain 'K' and resid 43 through 47 removed outlier: 4.053A pdb=" N ASP K 46 " --> pdb=" O VAL K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 59 through 69 Processing helix chain 'K' and resid 72 through 93 removed outlier: 3.551A pdb=" N LEU K 76 " --> pdb=" O SER K 72 " (cutoff:3.500A) Proline residue: K 87 - end of helix removed outlier: 3.706A pdb=" N MET K 93 " --> pdb=" O LEU K 89 " (cutoff:3.500A) Processing helix chain 'K' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU K 147 " --> pdb=" O ARG K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 184 through 211 Processing helix chain 'L' and resid 19 through 41 removed outlier: 4.218A pdb=" N ILE L 23 " --> pdb=" O SER L 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA L 39 " --> pdb=" O ILE L 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS L 41 " --> pdb=" O VAL L 37 " (cutoff:3.500A) Processing helix chain 'L' and resid 43 through 47 removed outlier: 4.053A pdb=" N ASP L 46 " --> pdb=" O VAL L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 59 through 69 Processing helix chain 'L' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU L 76 " --> pdb=" O SER L 72 " (cutoff:3.500A) Proline residue: L 87 - end of helix removed outlier: 3.706A pdb=" N MET L 93 " --> pdb=" O LEU L 89 " (cutoff:3.500A) Processing helix chain 'L' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU L 147 " --> pdb=" O ARG L 143 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 211 Processing helix chain 'B' and resid 19 through 41 removed outlier: 4.218A pdb=" N ILE B 23 " --> pdb=" O SER B 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA B 39 " --> pdb=" O ILE B 35 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS B 41 " --> pdb=" O VAL B 37 " (cutoff:3.500A) Processing helix chain 'B' and resid 43 through 47 removed outlier: 4.053A pdb=" N ASP B 46 " --> pdb=" O VAL B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 59 through 69 Processing helix chain 'B' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU B 76 " --> pdb=" O SER B 72 " (cutoff:3.500A) Proline residue: B 87 - end of helix removed outlier: 3.706A pdb=" N MET B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) Processing helix chain 'B' and resid 135 through 158 removed outlier: 4.028A pdb=" N GLU B 147 " --> pdb=" O ARG B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 211 Processing helix chain 'H' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE H 23 " --> pdb=" O SER H 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA H 39 " --> pdb=" O ILE H 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS H 41 " --> pdb=" O VAL H 37 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP H 46 " --> pdb=" O VAL H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 59 through 69 Processing helix chain 'H' and resid 72 through 93 removed outlier: 3.551A pdb=" N LEU H 76 " --> pdb=" O SER H 72 " (cutoff:3.500A) Proline residue: H 87 - end of helix removed outlier: 3.706A pdb=" N MET H 93 " --> pdb=" O LEU H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU H 147 " --> pdb=" O ARG H 143 " (cutoff:3.500A) Processing helix chain 'H' and resid 184 through 211 Processing helix chain 'C' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE C 23 " --> pdb=" O SER C 19 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA C 39 " --> pdb=" O ILE C 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS C 41 " --> pdb=" O VAL C 37 " (cutoff:3.500A) Processing helix chain 'C' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP C 46 " --> pdb=" O VAL C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 59 through 69 Processing helix chain 'C' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU C 76 " --> pdb=" O SER C 72 " (cutoff:3.500A) Proline residue: C 87 - end of helix removed outlier: 3.707A pdb=" N MET C 93 " --> pdb=" O LEU C 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU C 147 " --> pdb=" O ARG C 143 " (cutoff:3.500A) Processing helix chain 'C' and resid 184 through 211 Processing helix chain 'I' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE I 23 " --> pdb=" O SER I 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA I 39 " --> pdb=" O ILE I 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS I 41 " --> pdb=" O VAL I 37 " (cutoff:3.500A) Processing helix chain 'I' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP I 46 " --> pdb=" O VAL I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 59 through 69 Processing helix chain 'I' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU I 76 " --> pdb=" O SER I 72 " (cutoff:3.500A) Proline residue: I 87 - end of helix removed outlier: 3.706A pdb=" N MET I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU I 147 " --> pdb=" O ARG I 143 " (cutoff:3.500A) Processing helix chain 'I' and resid 184 through 211 Processing helix chain 'D' and resid 19 through 41 removed outlier: 4.218A pdb=" N ILE D 23 " --> pdb=" O SER D 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA D 39 " --> pdb=" O ILE D 35 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS D 41 " --> pdb=" O VAL D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP D 46 " --> pdb=" O VAL D 43 " (cutoff:3.500A) Processing helix chain 'D' and resid 59 through 69 Processing helix chain 'D' and resid 72 through 93 removed outlier: 3.551A pdb=" N LEU D 76 " --> pdb=" O SER D 72 " (cutoff:3.500A) Proline residue: D 87 - end of helix removed outlier: 3.706A pdb=" N MET D 93 " --> pdb=" O LEU D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU D 147 " --> pdb=" O ARG D 143 " (cutoff:3.500A) Processing helix chain 'D' and resid 184 through 211 Processing helix chain 'J' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE J 23 " --> pdb=" O SER J 19 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA J 39 " --> pdb=" O ILE J 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS J 41 " --> pdb=" O VAL J 37 " (cutoff:3.500A) Processing helix chain 'J' and resid 43 through 47 removed outlier: 4.052A pdb=" N ASP J 46 " --> pdb=" O VAL J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 69 Processing helix chain 'J' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU J 76 " --> pdb=" O SER J 72 " (cutoff:3.500A) Proline residue: J 87 - end of helix removed outlier: 3.706A pdb=" N MET J 93 " --> pdb=" O LEU J 89 " (cutoff:3.500A) Processing helix chain 'J' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU J 147 " --> pdb=" O ARG J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 184 through 211 Processing helix chain 'E' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE E 23 " --> pdb=" O SER E 19 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA E 39 " --> pdb=" O ILE E 35 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS E 41 " --> pdb=" O VAL E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 59 through 69 Processing helix chain 'E' and resid 72 through 93 removed outlier: 3.551A pdb=" N LEU E 76 " --> pdb=" O SER E 72 " (cutoff:3.500A) Proline residue: E 87 - end of helix removed outlier: 3.706A pdb=" N MET E 93 " --> pdb=" O LEU E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU E 147 " --> pdb=" O ARG E 143 " (cutoff:3.500A) Processing helix chain 'E' and resid 184 through 211 Processing helix chain 'F' and resid 19 through 41 removed outlier: 4.219A pdb=" N ILE F 23 " --> pdb=" O SER F 19 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA F 39 " --> pdb=" O ILE F 35 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS F 41 " --> pdb=" O VAL F 37 " (cutoff:3.500A) Processing helix chain 'F' and resid 43 through 47 removed outlier: 4.053A pdb=" N ASP F 46 " --> pdb=" O VAL F 43 " (cutoff:3.500A) Processing helix chain 'F' and resid 59 through 69 Processing helix chain 'F' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU F 76 " --> pdb=" O SER F 72 " (cutoff:3.500A) Proline residue: F 87 - end of helix removed outlier: 3.706A pdb=" N MET F 93 " --> pdb=" O LEU F 89 " (cutoff:3.500A) Processing helix chain 'F' and resid 135 through 158 removed outlier: 4.028A pdb=" N GLU F 147 " --> pdb=" O ARG F 143 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 211 Processing helix chain 'G' and resid 19 through 41 removed outlier: 4.218A pdb=" N ILE G 23 " --> pdb=" O SER G 19 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA G 39 " --> pdb=" O ILE G 35 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS G 41 " --> pdb=" O VAL G 37 " (cutoff:3.500A) Processing helix chain 'G' and resid 43 through 47 removed outlier: 4.053A pdb=" N ASP G 46 " --> pdb=" O VAL G 43 " (cutoff:3.500A) Processing helix chain 'G' and resid 59 through 69 Processing helix chain 'G' and resid 72 through 93 removed outlier: 3.550A pdb=" N LEU G 76 " --> pdb=" O SER G 72 " (cutoff:3.500A) Proline residue: G 87 - end of helix removed outlier: 3.706A pdb=" N MET G 93 " --> pdb=" O LEU G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 158 removed outlier: 4.029A pdb=" N GLU G 147 " --> pdb=" O ARG G 143 " (cutoff:3.500A) Processing helix chain 'G' and resid 184 through 211 Processing sheet with id=AA1, first strand: chain 'A' and resid 166 through 169 Processing sheet with id=AA2, first strand: chain 'K' and resid 166 through 169 Processing sheet with id=AA3, first strand: chain 'L' and resid 166 through 169 Processing sheet with id=AA4, first strand: chain 'B' and resid 166 through 169 Processing sheet with id=AA5, first strand: chain 'H' and resid 166 through 169 Processing sheet with id=AA6, first strand: chain 'C' and resid 166 through 169 Processing sheet with id=AA7, first strand: chain 'I' and resid 166 through 169 Processing sheet with id=AA8, first strand: chain 'D' and resid 166 through 169 Processing sheet with id=AA9, first strand: chain 'J' and resid 166 through 169 Processing sheet with id=AB1, first strand: chain 'E' and resid 166 through 169 Processing sheet with id=AB2, first strand: chain 'F' and resid 166 through 169 Processing sheet with id=AB3, first strand: chain 'G' and resid 166 through 169 1007 hydrogen bonds defined for protein. 2952 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: 7.53 Time building geometry restraints manager: 17.98 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: 9684 1.03 - 1.23: 39 1.23 - 1.42: 5973 1.42 - 1.61: 7272 1.61 - 1.80: 84 Bond restraints: 23052 Sorted by residual: bond pdb=" CA TRP C 172 " pdb=" C TRP C 172 " ideal model delta sigma weight residual 1.521 1.584 -0.063 1.08e-02 8.57e+03 3.38e+01 bond pdb=" CA TRP K 172 " pdb=" C TRP K 172 " ideal model delta sigma weight residual 1.521 1.583 -0.062 1.08e-02 8.57e+03 3.32e+01 bond pdb=" CA TRP A 172 " pdb=" C TRP A 172 " ideal model delta sigma weight residual 1.521 1.583 -0.062 1.08e-02 8.57e+03 3.29e+01 bond pdb=" CA TRP J 172 " pdb=" C TRP J 172 " ideal model delta sigma weight residual 1.521 1.583 -0.062 1.08e-02 8.57e+03 3.28e+01 bond pdb=" CA TRP E 172 " pdb=" C TRP E 172 " ideal model delta sigma weight residual 1.521 1.583 -0.062 1.08e-02 8.57e+03 3.28e+01 ... (remaining 23047 not shown) Histogram of bond angle deviations from ideal: 98.24 - 105.42: 418 105.42 - 112.60: 21999 112.60 - 119.78: 7387 119.78 - 126.96: 10669 126.96 - 134.14: 255 Bond angle restraints: 40728 Sorted by residual: angle pdb=" N ASP L 159 " pdb=" CA ASP L 159 " pdb=" C ASP L 159 " ideal model delta sigma weight residual 110.64 100.76 9.88 1.48e+00 4.57e-01 4.46e+01 angle pdb=" N ASP J 159 " pdb=" CA ASP J 159 " pdb=" C ASP J 159 " ideal model delta sigma weight residual 110.64 100.77 9.87 1.48e+00 4.57e-01 4.45e+01 angle pdb=" N ASP E 159 " pdb=" CA ASP E 159 " pdb=" C ASP E 159 " ideal model delta sigma weight residual 110.64 100.77 9.87 1.48e+00 4.57e-01 4.45e+01 angle pdb=" N ASP K 159 " pdb=" CA ASP K 159 " pdb=" C ASP K 159 " ideal model delta sigma weight residual 110.64 100.77 9.87 1.48e+00 4.57e-01 4.45e+01 angle pdb=" N ASP D 159 " pdb=" CA ASP D 159 " pdb=" C ASP D 159 " ideal model delta sigma weight residual 110.64 100.78 9.86 1.48e+00 4.57e-01 4.44e+01 ... (remaining 40723 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.33: 11016 14.33 - 28.67: 420 28.67 - 43.00: 156 43.00 - 57.33: 36 57.33 - 71.66: 12 Dihedral angle restraints: 11640 sinusoidal: 4704 harmonic: 6936 Sorted by residual: dihedral pdb=" CA SER J 19 " pdb=" C SER J 19 " pdb=" N ILE J 20 " pdb=" CA ILE J 20 " ideal model delta harmonic sigma weight residual 180.00 158.56 21.44 0 5.00e+00 4.00e-02 1.84e+01 dihedral pdb=" CA SER G 19 " pdb=" C SER G 19 " pdb=" N ILE G 20 " pdb=" CA ILE G 20 " ideal model delta harmonic sigma weight residual 180.00 158.58 21.42 0 5.00e+00 4.00e-02 1.84e+01 dihedral pdb=" CA SER E 19 " pdb=" C SER E 19 " pdb=" N ILE E 20 " pdb=" CA ILE E 20 " ideal model delta harmonic sigma weight residual 180.00 158.60 21.40 0 5.00e+00 4.00e-02 1.83e+01 ... (remaining 11637 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 1432 0.056 - 0.112: 572 0.112 - 0.168: 72 0.168 - 0.224: 24 0.224 - 0.280: 12 Chirality restraints: 2112 Sorted by residual: chirality pdb=" CA TRP H 172 " pdb=" N TRP H 172 " pdb=" C TRP H 172 " pdb=" CB TRP H 172 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.96e+00 chirality pdb=" CA TRP D 172 " pdb=" N TRP D 172 " pdb=" C TRP D 172 " pdb=" CB TRP D 172 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.95e+00 chirality pdb=" CA TRP E 172 " pdb=" N TRP E 172 " pdb=" C TRP E 172 " pdb=" CB TRP E 172 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.93e+00 ... (remaining 2109 not shown) Planarity restraints: 4212 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP C 159 " 0.056 2.00e-02 2.50e+03 1.02e-01 1.05e+02 pdb=" N GLY C 160 " -0.177 2.00e-02 2.50e+03 pdb=" CA GLY C 160 " 0.047 2.00e-02 2.50e+03 pdb=" H GLY C 160 " 0.073 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP L 159 " -0.056 2.00e-02 2.50e+03 1.02e-01 1.05e+02 pdb=" N GLY L 160 " 0.177 2.00e-02 2.50e+03 pdb=" CA GLY L 160 " -0.047 2.00e-02 2.50e+03 pdb=" H GLY L 160 " -0.073 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP D 159 " 0.056 2.00e-02 2.50e+03 1.02e-01 1.05e+02 pdb=" N GLY D 160 " -0.176 2.00e-02 2.50e+03 pdb=" CA GLY D 160 " 0.047 2.00e-02 2.50e+03 pdb=" H GLY D 160 " 0.073 2.00e-02 2.50e+03 ... (remaining 4209 not shown) Histogram of nonbonded interaction distances: 1.31 - 1.97: 153 1.97 - 2.62: 23126 2.62 - 3.28: 61604 3.28 - 3.94: 67935 3.94 - 4.60: 109208 Nonbonded interactions: 262026 Sorted by model distance: nonbonded pdb="HD22 LEU A 166 " pdb=" HZ3 TRP I 172 " model vdw 1.307 2.270 nonbonded pdb=" HE ARG H 75 " pdb=" OE1 GLU D 42 " model vdw 1.548 1.850 nonbonded pdb=" HE ARG B 75 " pdb=" OE1 GLU C 42 " model vdw 1.557 1.850 nonbonded pdb="HD22 LEU J 166 " pdb=" HZ3 TRP E 172 " model vdw 1.563 2.270 nonbonded pdb=" HZ3 TRP H 172 " pdb="HD22 LEU D 166 " model vdw 1.563 2.270 ... (remaining 262021 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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: 1.000 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: 0.450 Extract box with map and model: 4.810 Check model and map are aligned: 0.370 Set scattering table: 0.220 Process input model: 72.540 Find NCS groups from input model: 1.340 Set up NCS constraints: 0.150 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:3.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 84.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7689 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 : 0.011 0.070 13356 Z= 0.712 Angle : 1.122 9.879 18372 Z= 0.722 Chirality : 0.062 0.280 2112 Planarity : 0.006 0.031 2388 Dihedral : 8.485 42.830 3840 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 10.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.36 % Favored : 89.64 % Rotamer: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.14 (0.13), residues: 1872 helix: -3.11 (0.10), residues: 1212 sheet: -3.55 (0.32), residues: 132 loop : -3.47 (0.20), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 172 HIS 0.009 0.004 HIS B 73 PHE 0.014 0.002 PHE E 69 TYR 0.012 0.002 TYR B 68 ARG 0.012 0.002 ARG G 75 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 500 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 500 time to evaluate : 2.065 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 500 average time/residue: 0.5662 time to fit residues: 382.5815 Evaluate side-chains 333 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 333 time to evaluate : 1.909 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 2.3249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 1.9990 chunk 145 optimal weight: 5.9990 chunk 80 optimal weight: 1.9990 chunk 49 optimal weight: 4.9990 chunk 98 optimal weight: 3.9990 chunk 77 optimal weight: 1.9990 chunk 150 optimal weight: 4.9990 chunk 58 optimal weight: 0.9980 chunk 91 optimal weight: 2.9990 chunk 112 optimal weight: 0.6980 chunk 174 optimal weight: 0.8980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7780 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 13356 Z= 0.178 Angle : 0.535 5.230 18372 Z= 0.294 Chirality : 0.041 0.123 2112 Planarity : 0.005 0.062 2388 Dihedral : 3.869 17.626 2016 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.04 % Favored : 93.96 % Rotamer: Outliers : 1.33 % Allowed : 13.67 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.18), residues: 1872 helix: 0.27 (0.13), residues: 1260 sheet: -2.80 (0.38), residues: 120 loop : -3.15 (0.22), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP K 172 HIS 0.004 0.001 HIS D 73 PHE 0.011 0.001 PHE C 146 TYR 0.008 0.001 TYR A 155 ARG 0.004 0.000 ARG D 75 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 367 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 355 time to evaluate : 1.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 12 outliers final: 11 residues processed: 361 average time/residue: 0.3768 time to fit residues: 207.5525 Evaluate side-chains 324 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 313 time to evaluate : 2.008 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 0 residues processed: 11 average time/residue: 0.2235 time to fit residues: 6.9165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 96 optimal weight: 10.0000 chunk 54 optimal weight: 9.9990 chunk 145 optimal weight: 5.9990 chunk 118 optimal weight: 6.9990 chunk 48 optimal weight: 8.9990 chunk 174 optimal weight: 0.8980 chunk 188 optimal weight: 0.9980 chunk 155 optimal weight: 1.9990 chunk 173 optimal weight: 0.9980 chunk 59 optimal weight: 0.9990 chunk 140 optimal weight: 1.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- 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: 0.7821 moved from start: 0.4632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 13356 Z= 0.157 Angle : 0.485 4.837 18372 Z= 0.262 Chirality : 0.041 0.125 2112 Planarity : 0.005 0.072 2388 Dihedral : 3.489 15.293 2016 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 4.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 0.44 % Allowed : 13.78 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.20), residues: 1872 helix: 2.34 (0.15), residues: 1272 sheet: -1.77 (0.40), residues: 120 loop : -2.79 (0.25), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP I 172 HIS 0.003 0.001 HIS G 73 PHE 0.024 0.001 PHE C 146 TYR 0.010 0.001 TYR I 155 ARG 0.004 0.000 ARG K 75 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 312 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 308 time to evaluate : 1.840 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 4 outliers final: 4 residues processed: 309 average time/residue: 0.3383 time to fit residues: 168.3657 Evaluate side-chains 297 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 293 time to evaluate : 2.030 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 0.2610 time to fit residues: 4.3260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 172 optimal weight: 3.9990 chunk 131 optimal weight: 4.9990 chunk 90 optimal weight: 0.9980 chunk 19 optimal weight: 8.9990 chunk 83 optimal weight: 8.9990 chunk 117 optimal weight: 5.9990 chunk 175 optimal weight: 8.9990 chunk 185 optimal weight: 8.9990 chunk 91 optimal weight: 2.9990 chunk 166 optimal weight: 7.9990 chunk 50 optimal weight: 0.9980 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 164 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7953 moved from start: 0.5622 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 13356 Z= 0.244 Angle : 0.532 5.044 18372 Z= 0.295 Chirality : 0.042 0.114 2112 Planarity : 0.005 0.035 2388 Dihedral : 3.618 15.159 2016 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 4.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.44 % Favored : 91.56 % Rotamer: Outliers : 1.67 % Allowed : 14.11 % Favored : 84.22 % 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: 1.57 (0.20), residues: 1872 helix: 2.54 (0.14), residues: 1272 sheet: -1.52 (0.44), residues: 120 loop : -2.64 (0.26), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP I 172 HIS 0.003 0.001 HIS B 67 PHE 0.024 0.002 PHE J 146 TYR 0.012 0.002 TYR H 65 ARG 0.007 0.001 ARG J 143 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 323 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 308 time to evaluate : 1.925 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 outliers start: 15 outliers final: 13 residues processed: 310 average time/residue: 0.4205 time to fit residues: 194.7359 Evaluate side-chains 306 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 293 time to evaluate : 2.007 Switching outliers to nearest non-outliers outliers start: 13 outliers final: 0 residues processed: 13 average time/residue: 0.2269 time to fit residues: 7.6632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 154 optimal weight: 5.9990 chunk 105 optimal weight: 10.0000 chunk 2 optimal weight: 2.9990 chunk 138 optimal weight: 5.9990 chunk 76 optimal weight: 5.9990 chunk 158 optimal weight: 7.9990 chunk 128 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 94 optimal weight: 0.9990 chunk 166 optimal weight: 7.9990 chunk 46 optimal weight: 9.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8014 moved from start: 0.6347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 13356 Z= 0.339 Angle : 0.569 5.079 18372 Z= 0.321 Chirality : 0.043 0.115 2112 Planarity : 0.005 0.048 2388 Dihedral : 3.918 14.913 2016 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.49 % Favored : 91.51 % Rotamer: Outliers : 2.44 % Allowed : 15.56 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.38 (0.20), residues: 1872 helix: 2.48 (0.14), residues: 1260 sheet: -1.79 (0.43), residues: 120 loop : -2.76 (0.26), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP E 172 HIS 0.002 0.001 HIS K 67 PHE 0.021 0.002 PHE F 31 TYR 0.014 0.002 TYR A 155 ARG 0.002 0.000 ARG K 32 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 317 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 295 time to evaluate : 2.046 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 22 outliers final: 19 residues processed: 298 average time/residue: 0.3981 time to fit residues: 181.1217 Evaluate side-chains 310 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 291 time to evaluate : 1.989 Switching outliers to nearest non-outliers outliers start: 19 outliers final: 0 residues processed: 19 average time/residue: 0.2257 time to fit residues: 10.4038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 62 optimal weight: 0.9990 chunk 167 optimal weight: 0.0870 chunk 36 optimal weight: 0.4980 chunk 108 optimal weight: 0.9980 chunk 45 optimal weight: 1.9990 chunk 185 optimal weight: 8.9990 chunk 154 optimal weight: 3.9990 chunk 86 optimal weight: 6.9990 chunk 15 optimal weight: 8.9990 chunk 61 optimal weight: 1.9990 chunk 97 optimal weight: 6.9990 overall best weight: 0.9162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7958 moved from start: 0.6483 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 13356 Z= 0.141 Angle : 0.466 4.545 18372 Z= 0.253 Chirality : 0.041 0.128 2112 Planarity : 0.004 0.044 2388 Dihedral : 3.467 14.552 2016 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 0.11 % Allowed : 15.67 % Favored : 84.22 % 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: 2.18 (0.21), residues: 1872 helix: 2.83 (0.15), residues: 1344 sheet: -1.33 (0.45), residues: 120 loop : -2.74 (0.29), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 172 HIS 0.002 0.001 HIS F 73 PHE 0.031 0.002 PHE G 146 TYR 0.007 0.001 TYR J 155 ARG 0.002 0.000 ARG K 75 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 297 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 296 time to evaluate : 2.081 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 outliers start: 1 outliers final: 0 residues processed: 296 average time/residue: 0.3592 time to fit residues: 167.4420 Evaluate side-chains 288 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 288 time to evaluate : 2.070 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 2.2432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 179 optimal weight: 7.9990 chunk 20 optimal weight: 0.9990 chunk 105 optimal weight: 10.0000 chunk 135 optimal weight: 6.9990 chunk 156 optimal weight: 5.9990 chunk 103 optimal weight: 1.9990 chunk 185 optimal weight: 10.0000 chunk 115 optimal weight: 5.9990 chunk 112 optimal weight: 6.9990 chunk 85 optimal weight: 0.0370 chunk 114 optimal weight: 2.9990 overall best weight: 2.4066 ------------------------------------------------------------------------------- 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: 0.7990 moved from start: 0.6663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 13356 Z= 0.212 Angle : 0.492 4.650 18372 Z= 0.270 Chirality : 0.041 0.118 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.432 13.164 2016 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.28 % Favored : 91.72 % Rotamer: Outliers : 0.78 % Allowed : 17.44 % Favored : 81.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.19 (0.21), residues: 1872 helix: 2.81 (0.15), residues: 1344 sheet: -1.18 (0.45), residues: 120 loop : -2.68 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP J 172 HIS 0.002 0.001 HIS K 67 PHE 0.020 0.002 PHE F 31 TYR 0.008 0.001 TYR B 68 ARG 0.001 0.000 ARG E 32 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 296 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 289 time to evaluate : 1.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 7 outliers final: 7 residues processed: 289 average time/residue: 0.3639 time to fit residues: 166.0109 Evaluate side-chains 292 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 285 time to evaluate : 2.125 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 0.2541 time to fit residues: 5.8419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 73 optimal weight: 9.9990 chunk 110 optimal weight: 5.9990 chunk 55 optimal weight: 10.0000 chunk 36 optimal weight: 3.9990 chunk 35 optimal weight: 3.9990 chunk 117 optimal weight: 1.9990 chunk 126 optimal weight: 2.9990 chunk 91 optimal weight: 1.9990 chunk 17 optimal weight: 7.9990 chunk 145 optimal weight: 2.9990 chunk 168 optimal weight: 8.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- 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: 0.8002 moved from start: 0.6851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 13356 Z= 0.231 Angle : 0.497 4.654 18372 Z= 0.273 Chirality : 0.042 0.121 2112 Planarity : 0.004 0.037 2388 Dihedral : 3.515 14.783 2016 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 5.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.43 % Favored : 92.57 % Rotamer: Outliers : 0.44 % Allowed : 16.89 % Favored : 82.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.26 (0.21), residues: 1872 helix: 2.87 (0.15), residues: 1344 sheet: -1.11 (0.45), residues: 120 loop : -2.73 (0.29), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.021 0.002 PHE B 31 TYR 0.009 0.001 TYR B 68 ARG 0.003 0.000 ARG J 143 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 291 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 287 time to evaluate : 1.922 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 outliers start: 4 outliers final: 3 residues processed: 287 average time/residue: 0.3801 time to fit residues: 169.8176 Evaluate side-chains 288 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 285 time to evaluate : 2.044 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.2223 time to fit residues: 3.5157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 177 optimal weight: 5.9990 chunk 161 optimal weight: 6.9990 chunk 172 optimal weight: 3.9990 chunk 103 optimal weight: 10.0000 chunk 75 optimal weight: 2.9990 chunk 135 optimal weight: 8.9990 chunk 52 optimal weight: 3.9990 chunk 155 optimal weight: 0.9990 chunk 163 optimal weight: 1.9990 chunk 171 optimal weight: 0.8980 chunk 113 optimal weight: 0.4980 overall best weight: 1.4786 ------------------------------------------------------------------------------- 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: 0.7982 moved from start: 0.6920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 13356 Z= 0.157 Angle : 0.463 4.442 18372 Z= 0.252 Chirality : 0.041 0.126 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.312 12.627 2016 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 5.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Rotamer: Outliers : 0.11 % Allowed : 17.89 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.52 (0.21), residues: 1872 helix: 3.08 (0.15), residues: 1344 sheet: -0.85 (0.46), residues: 120 loop : -2.72 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP J 172 HIS 0.001 0.000 HIS B 67 PHE 0.030 0.001 PHE C 146 TYR 0.006 0.001 TYR F 155 ARG 0.003 0.000 ARG C 75 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 286 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 285 time to evaluate : 1.962 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 outliers start: 1 outliers final: 1 residues processed: 285 average time/residue: 0.3565 time to fit residues: 162.1493 Evaluate side-chains 284 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 283 time to evaluate : 1.896 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.2825 time to fit residues: 2.7854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 182 optimal weight: 8.9990 chunk 111 optimal weight: 9.9990 chunk 86 optimal weight: 9.9990 chunk 126 optimal weight: 2.9990 chunk 191 optimal weight: 7.9990 chunk 176 optimal weight: 10.0000 chunk 152 optimal weight: 0.8980 chunk 15 optimal weight: 9.9990 chunk 117 optimal weight: 0.3980 chunk 93 optimal weight: 4.9990 chunk 120 optimal weight: 10.0000 overall best weight: 3.4586 ------------------------------------------------------------------------------- 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: 0.8022 moved from start: 0.7076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 13356 Z= 0.277 Angle : 0.518 4.738 18372 Z= 0.289 Chirality : 0.042 0.117 2112 Planarity : 0.004 0.037 2388 Dihedral : 3.527 13.851 2016 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.08 % Favored : 90.92 % Rotamer: Outliers : 0.11 % Allowed : 18.22 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.23 (0.21), residues: 1872 helix: 2.86 (0.15), residues: 1344 sheet: -0.97 (0.46), residues: 120 loop : -2.81 (0.29), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.030 0.002 PHE G 146 TYR 0.010 0.001 TYR B 68 ARG 0.002 0.000 ARG G 143 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Residue SER 17 is missing expected H atoms. Skipping. Residue LYS 22 is missing expected H atoms. Skipping. Residue THR 26 is missing expected H atoms. Skipping. Residue VAL 27 is missing expected H atoms. Skipping. Residue LEU 28 is missing expected H atoms. Skipping. Residue ILE 30 is missing expected H atoms. Skipping. Residue ILE 33 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue ALA 39 is missing expected H atoms. Skipping. Residue ALA 40 is missing expected H atoms. Skipping. Residue LYS 41 is missing expected H atoms. Skipping. Residue ALA 49 is missing expected H atoms. Skipping. Residue VAL 52 is missing expected H atoms. Skipping. Residue LEU 76 is missing expected H atoms. Skipping. Residue ALA 78 is missing expected H atoms. Skipping. Residue LEU 79 is missing expected H atoms. Skipping. Residue LEU 81 is missing expected H atoms. Skipping. Residue VAL 84 is missing expected H atoms. Skipping. Residue THR 86 is missing expected H atoms. Skipping. Residue ALA 88 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 91 is missing expected H atoms. Skipping. Residue ALA 92 is missing expected H atoms. Skipping. Residue MET 93 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue THR 135 is missing expected H atoms. Skipping. Residue TYR 136 is missing expected H atoms. Skipping. Residue THR 137 is missing expected H atoms. Skipping. Residue SER 138 is missing expected H atoms. Skipping. Residue ILE 140 is missing expected H atoms. Skipping. Residue VAL 144 is missing expected H atoms. Skipping. Residue ILE 145 is missing expected H atoms. Skipping. Residue ALA 148 is missing expected H atoms. Skipping. Residue ALA 149 is missing expected H atoms. Skipping. Residue MET 151 is missing expected H atoms. Skipping. Residue VAL 156 is missing expected H atoms. Skipping. Residue MET 157 is missing expected H atoms. Skipping. Residue SER 162 is missing expected H atoms. Skipping. Residue MET 163 is missing expected H atoms. Skipping. Residue ALA 171 is missing expected H atoms. Skipping. Residue THR 177 is missing expected H atoms. Skipping. Residue VAL 182 is missing expected H atoms. Skipping. Residue SER 183 is missing expected H atoms. Skipping. Residue LYS 188 is missing expected H atoms. Skipping. Residue THR 189 is missing expected H atoms. Skipping. Residue THR 192 is missing expected H atoms. Skipping. Residue VAL 193 is missing expected H atoms. Skipping. Residue MET 195 is missing expected H atoms. Skipping. Residue ILE 196 is missing expected H atoms. Skipping. Residue ALA 197 is missing expected H atoms. Skipping. Residue VAL 198 is missing expected H atoms. Skipping. Residue SER 199 is missing expected H atoms. Skipping. Residue ILE 201 is missing expected H atoms. Skipping. Residue ILE 203 is missing expected H atoms. Skipping. Residue LEU 204 is missing expected H atoms. Skipping. Residue LEU 205 is missing expected H atoms. Skipping. Residue VAL 207 is missing expected H atoms. Skipping. Residue THR 208 is missing expected H atoms. Skipping. Residue LEU 210 is missing expected H atoms. Skipping. Residue SER 211 is missing expected H atoms. Skipping. Residue TYR 212 is missing expected H atoms. Skipping. Evaluate side-chains 288 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 287 time to evaluate : 1.889 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 outliers start: 1 outliers final: 1 residues processed: 287 average time/residue: 0.3843 time to fit residues: 171.2851 Evaluate side-chains 288 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 287 time to evaluate : 2.092 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.2397 time to fit residues: 2.8264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 0.2980 chunk 46 optimal weight: 2.9990 chunk 140 optimal weight: 0.6980 chunk 22 optimal weight: 7.9990 chunk 42 optimal weight: 4.9990 chunk 152 optimal weight: 0.9990 chunk 63 optimal weight: 5.9990 chunk 156 optimal weight: 0.6980 chunk 19 optimal weight: 5.9990 chunk 28 optimal weight: 0.9990 chunk 133 optimal weight: 0.5980 overall best weight: 0.6582 ------------------------------------------------------------------------------- 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 = 0.3518 r_free = 0.3518 target = 0.106425 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3166 r_free = 0.3166 target = 0.087013 restraints weight = 85091.264| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.089627 restraints weight = 37184.842| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.091032 restraints weight = 23890.433| |-----------------------------------------------------------------------------| r_work (final): 0.3233 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8050 moved from start: 0.7090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 13356 Z= 0.129 Angle : 0.449 4.280 18372 Z= 0.243 Chirality : 0.041 0.133 2112 Planarity : 0.004 0.065 2388 Dihedral : 3.219 12.896 2016 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.65 % Favored : 95.35 % Rotamer: Outliers : 0.00 % Allowed : 18.22 % Favored : 81.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.76 (0.21), residues: 1872 helix: 3.23 (0.15), residues: 1344 sheet: -0.40 (0.49), residues: 120 loop : -2.70 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 172 HIS 0.001 0.000 HIS K 67 PHE 0.036 0.002 PHE J 146 TYR 0.006 0.001 TYR F 155 ARG 0.014 0.000 ARG C 75 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4313.76 seconds wall clock time: 77 minutes 10.46 seconds (4630.46 seconds total)