Starting phenix.real_space_refine on Thu Apr 11 12:30:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/04_2024/6uvr_20914.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/04_2024/6uvr_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_20914/04_2024/6uvr_20914.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/04_2024/6uvr_20914.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/04_2024/6uvr_20914.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6uvr_20914/04_2024/6uvr_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-dev-5288/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: 11.14, per 1000 atoms: 0.49 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: 18.26 Conformation dependent library (CDL) restraints added in 3.6 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: 1.79 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: 8.04 Time building geometry restraints manager: 18.82 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: 11076 14.33 - 28.67: 444 28.67 - 43.00: 192 43.00 - 57.33: 72 57.33 - 71.66: 24 Dihedral angle restraints: 11808 sinusoidal: 4872 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 11805 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: 1.010 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: 0.400 Extract box with map and model: 4.750 Check model and map are aligned: 0.350 Set scattering table: 0.210 Process input model: 74.400 Find NCS groups from input model: 1.290 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 85.410 ------------------------------------------------------------------------------- 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 : 2.137 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 18 THR cc_start: 0.7017 (m) cc_final: 0.6505 (t) REVERT: K 139 SER cc_start: 0.7895 (p) cc_final: 0.7687 (p) REVERT: K 155 TYR cc_start: 0.8199 (t80) cc_final: 0.7673 (t80) REVERT: L 18 THR cc_start: 0.6966 (m) cc_final: 0.6466 (t) REVERT: L 155 TYR cc_start: 0.8200 (t80) cc_final: 0.7604 (t80) REVERT: B 18 THR cc_start: 0.6948 (m) cc_final: 0.6441 (t) REVERT: B 155 TYR cc_start: 0.8189 (t80) cc_final: 0.7639 (t80) REVERT: H 18 THR cc_start: 0.6783 (m) cc_final: 0.6253 (t) REVERT: H 155 TYR cc_start: 0.8188 (t80) cc_final: 0.7601 (t80) REVERT: C 155 TYR cc_start: 0.8149 (t80) cc_final: 0.7740 (t80) REVERT: I 18 THR cc_start: 0.7358 (m) cc_final: 0.6926 (t) REVERT: I 155 TYR cc_start: 0.8125 (t80) cc_final: 0.7631 (t80) REVERT: D 18 THR cc_start: 0.7521 (m) cc_final: 0.6992 (t) REVERT: J 75 ARG cc_start: 0.7770 (mpt-90) cc_final: 0.6792 (mmt90) REVERT: J 155 TYR cc_start: 0.8150 (t80) cc_final: 0.7637 (t80) REVERT: E 18 THR cc_start: 0.7580 (m) cc_final: 0.7041 (t) REVERT: G 155 TYR cc_start: 0.8193 (t80) cc_final: 0.7817 (t80) outliers start: 0 outliers final: 0 residues processed: 500 average time/residue: 0.5757 time to fit residues: 389.7748 Evaluate side-chains 341 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 341 time to evaluate : 2.045 ------------------------------------------------------------------------------- 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: 0.2980 chunk 145 optimal weight: 5.9990 chunk 80 optimal weight: 0.2980 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: 4.9990 chunk 91 optimal weight: 2.9990 chunk 112 optimal weight: 0.2980 chunk 174 optimal weight: 0.8980 overall best weight: 0.7582 ------------------------------------------------------------------------------- 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: 0.7755 moved from start: 0.3470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 13356 Z= 0.161 Angle : 0.526 5.121 18372 Z= 0.287 Chirality : 0.041 0.131 2112 Planarity : 0.005 0.068 2388 Dihedral : 3.866 17.591 2016 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 1.11 % Allowed : 13.11 % 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: -1.04 (0.18), residues: 1872 helix: 0.46 (0.13), residues: 1260 sheet: -2.76 (0.39), residues: 120 loop : -3.12 (0.23), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 172 HIS 0.003 0.001 HIS D 73 PHE 0.013 0.001 PHE J 31 TYR 0.007 0.001 TYR A 155 ARG 0.005 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 384 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 374 time to evaluate : 2.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 152 TYR cc_start: 0.8185 (t80) cc_final: 0.7914 (t80) REVERT: K 18 THR cc_start: 0.6518 (m) cc_final: 0.6182 (t) REVERT: K 23 ILE cc_start: 0.8921 (mp) cc_final: 0.8303 (tp) REVERT: K 155 TYR cc_start: 0.7910 (t80) cc_final: 0.7638 (t80) REVERT: L 18 THR cc_start: 0.6600 (m) cc_final: 0.6195 (t) REVERT: L 23 ILE cc_start: 0.8820 (mp) cc_final: 0.8248 (tp) REVERT: L 155 TYR cc_start: 0.7884 (t80) cc_final: 0.7597 (t80) REVERT: B 18 THR cc_start: 0.6413 (m) cc_final: 0.6009 (t) REVERT: B 23 ILE cc_start: 0.8920 (mp) cc_final: 0.8331 (tp) REVERT: B 155 TYR cc_start: 0.7931 (t80) cc_final: 0.7655 (t80) REVERT: H 18 THR cc_start: 0.6574 (m) cc_final: 0.6184 (t) REVERT: H 23 ILE cc_start: 0.8738 (mp) cc_final: 0.8197 (tp) REVERT: H 146 PHE cc_start: 0.8371 (m-10) cc_final: 0.8126 (m-10) REVERT: H 155 TYR cc_start: 0.7894 (t80) cc_final: 0.7587 (t80) REVERT: C 18 THR cc_start: 0.7153 (m) cc_final: 0.6792 (t) REVERT: C 23 ILE cc_start: 0.8812 (mp) cc_final: 0.8118 (tp) REVERT: C 155 TYR cc_start: 0.8087 (t80) cc_final: 0.7800 (t80) REVERT: I 18 THR cc_start: 0.6735 (m) cc_final: 0.6387 (t) REVERT: I 23 ILE cc_start: 0.8941 (mp) cc_final: 0.8286 (tp) REVERT: I 155 TYR cc_start: 0.7982 (t80) cc_final: 0.7667 (t80) REVERT: D 18 THR cc_start: 0.7201 (m) cc_final: 0.6824 (t) REVERT: D 23 ILE cc_start: 0.8869 (mp) cc_final: 0.8192 (tp) REVERT: D 150 PHE cc_start: 0.8385 (m-80) cc_final: 0.8171 (m-80) REVERT: D 155 TYR cc_start: 0.7847 (t80) cc_final: 0.7597 (t80) REVERT: J 18 THR cc_start: 0.6833 (m) cc_final: 0.6342 (t) REVERT: J 23 ILE cc_start: 0.8807 (mp) cc_final: 0.8249 (tp) REVERT: E 18 THR cc_start: 0.7220 (m) cc_final: 0.6871 (t) REVERT: E 23 ILE cc_start: 0.8849 (mp) cc_final: 0.8160 (tp) REVERT: E 155 TYR cc_start: 0.7854 (t80) cc_final: 0.7632 (t80) REVERT: F 18 THR cc_start: 0.7106 (m) cc_final: 0.6689 (t) REVERT: F 155 TYR cc_start: 0.8136 (t80) cc_final: 0.7665 (t80) REVERT: G 18 THR cc_start: 0.7098 (m) cc_final: 0.6674 (t) REVERT: G 23 ILE cc_start: 0.8862 (mp) cc_final: 0.8200 (tp) REVERT: G 155 TYR cc_start: 0.8074 (t80) cc_final: 0.7798 (t80) outliers start: 10 outliers final: 10 residues processed: 379 average time/residue: 0.3834 time to fit residues: 223.5446 Evaluate side-chains 342 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 332 time to evaluate : 1.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain K residue 72 SER Chi-restraints excluded: chain B residue 72 SER Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain D residue 82 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain J residue 82 ILE Chi-restraints excluded: chain E residue 139 SER 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: 10.0000 chunk 145 optimal weight: 5.9990 chunk 118 optimal weight: 9.9990 chunk 48 optimal weight: 7.9990 chunk 174 optimal weight: 7.9990 chunk 188 optimal weight: 0.9980 chunk 155 optimal weight: 0.6980 chunk 173 optimal weight: 1.9990 chunk 59 optimal weight: 5.9990 chunk 140 optimal weight: 0.5980 overall best weight: 2.0584 ------------------------------------------------------------------------------- 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: 0.7884 moved from start: 0.4561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 13356 Z= 0.212 Angle : 0.511 4.729 18372 Z= 0.283 Chirality : 0.041 0.121 2112 Planarity : 0.005 0.092 2388 Dihedral : 3.598 14.805 2016 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.62 % Favored : 93.38 % Rotamer: Outliers : 1.89 % Allowed : 14.44 % Favored : 83.67 % 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: 1.10 (0.20), residues: 1872 helix: 1.88 (0.15), residues: 1344 sheet: -1.53 (0.42), residues: 120 loop : -2.55 (0.27), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 24 HIS 0.004 0.001 HIS C 73 PHE 0.030 0.002 PHE G 146 TYR 0.013 0.002 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 330 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 313 time to evaluate : 2.133 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 152 TYR cc_start: 0.8141 (t80) cc_final: 0.7855 (t80) REVERT: K 18 THR cc_start: 0.6742 (m) cc_final: 0.6442 (t) REVERT: K 23 ILE cc_start: 0.8916 (mp) cc_final: 0.8406 (tp) REVERT: L 18 THR cc_start: 0.6650 (m) cc_final: 0.6281 (t) REVERT: L 23 ILE cc_start: 0.9048 (mp) cc_final: 0.8507 (tp) REVERT: B 18 THR cc_start: 0.6655 (m) cc_final: 0.6371 (t) REVERT: B 23 ILE cc_start: 0.8954 (mp) cc_final: 0.8457 (tp) REVERT: B 150 PHE cc_start: 0.8338 (m-80) cc_final: 0.8023 (m-80) REVERT: H 18 THR cc_start: 0.6654 (m) cc_final: 0.6227 (t) REVERT: H 23 ILE cc_start: 0.9003 (mp) cc_final: 0.8526 (tp) REVERT: C 18 THR cc_start: 0.7112 (m) cc_final: 0.6786 (t) REVERT: C 23 ILE cc_start: 0.8979 (mp) cc_final: 0.8332 (tp) REVERT: C 155 TYR cc_start: 0.8275 (t80) cc_final: 0.7875 (t80) REVERT: I 18 THR cc_start: 0.6734 (m) cc_final: 0.6424 (t) REVERT: I 23 ILE cc_start: 0.9051 (mp) cc_final: 0.8415 (tp) REVERT: I 152 TYR cc_start: 0.8224 (t80) cc_final: 0.7985 (t80) REVERT: D 18 THR cc_start: 0.7266 (m) cc_final: 0.7018 (t) REVERT: D 23 ILE cc_start: 0.8984 (mp) cc_final: 0.8370 (tp) REVERT: J 18 THR cc_start: 0.6991 (m) cc_final: 0.6499 (t) REVERT: J 23 ILE cc_start: 0.8971 (mp) cc_final: 0.8451 (tp) REVERT: E 18 THR cc_start: 0.7279 (m) cc_final: 0.7025 (t) REVERT: E 23 ILE cc_start: 0.8973 (mp) cc_final: 0.8376 (tp) REVERT: F 18 THR cc_start: 0.7182 (m) cc_final: 0.6826 (t) REVERT: F 23 ILE cc_start: 0.8705 (pt) cc_final: 0.8308 (tp) REVERT: F 154 PHE cc_start: 0.9011 (t80) cc_final: 0.8727 (t80) REVERT: G 18 THR cc_start: 0.6855 (m) cc_final: 0.6473 (t) REVERT: G 23 ILE cc_start: 0.9017 (mp) cc_final: 0.8373 (tp) REVERT: G 146 PHE cc_start: 0.8401 (m-80) cc_final: 0.8182 (m-80) REVERT: G 155 TYR cc_start: 0.8279 (t80) cc_final: 0.7874 (t80) outliers start: 17 outliers final: 17 residues processed: 319 average time/residue: 0.3605 time to fit residues: 181.2390 Evaluate side-chains 317 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 300 time to evaluate : 2.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 167 VAL Chi-restraints excluded: chain L residue 36 LEU Chi-restraints excluded: chain L residue 83 PHE Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain C residue 36 LEU Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain J residue 153 VAL Chi-restraints excluded: chain E residue 139 SER Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 153 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 172 optimal weight: 1.9990 chunk 131 optimal weight: 6.9990 chunk 90 optimal weight: 6.9990 chunk 19 optimal weight: 6.9990 chunk 83 optimal weight: 4.9990 chunk 117 optimal weight: 3.9990 chunk 175 optimal weight: 9.9990 chunk 185 optimal weight: 10.0000 chunk 91 optimal weight: 5.9990 chunk 166 optimal weight: 8.9990 chunk 50 optimal weight: 0.5980 overall best weight: 3.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.5714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 13356 Z= 0.288 Angle : 0.562 4.864 18372 Z= 0.314 Chirality : 0.043 0.116 2112 Planarity : 0.005 0.042 2388 Dihedral : 3.854 16.670 2016 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.48 % Favored : 92.52 % Rotamer: Outliers : 3.67 % Allowed : 14.11 % Favored : 82.22 % 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: 1.41 (0.20), residues: 1872 helix: 2.36 (0.14), residues: 1284 sheet: -1.92 (0.42), residues: 120 loop : -2.52 (0.27), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 172 HIS 0.004 0.001 HIS K 67 PHE 0.029 0.002 PHE F 31 TYR 0.012 0.002 TYR H 65 ARG 0.005 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 347 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 314 time to evaluate : 1.915 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 152 TYR cc_start: 0.8230 (t80) cc_final: 0.7953 (t80) REVERT: K 18 THR cc_start: 0.6879 (m) cc_final: 0.6578 (t) REVERT: K 23 ILE cc_start: 0.9091 (mp) cc_final: 0.8666 (tp) REVERT: L 18 THR cc_start: 0.6669 (m) cc_final: 0.6364 (t) REVERT: L 23 ILE cc_start: 0.9005 (mp) cc_final: 0.8592 (tp) REVERT: B 18 THR cc_start: 0.6921 (m) cc_final: 0.6664 (t) REVERT: B 23 ILE cc_start: 0.9055 (mp) cc_final: 0.8626 (tp) REVERT: H 18 THR cc_start: 0.6654 (m) cc_final: 0.6336 (t) REVERT: H 23 ILE cc_start: 0.8995 (mp) cc_final: 0.8641 (tp) REVERT: C 18 THR cc_start: 0.6880 (m) cc_final: 0.6491 (t) REVERT: C 23 ILE cc_start: 0.9124 (mp) cc_final: 0.8625 (tp) REVERT: C 152 TYR cc_start: 0.8157 (t80) cc_final: 0.7884 (t80) REVERT: I 18 THR cc_start: 0.6682 (m) cc_final: 0.6373 (t) REVERT: I 23 ILE cc_start: 0.9113 (mp) cc_final: 0.8628 (tp) REVERT: I 152 TYR cc_start: 0.8238 (t80) cc_final: 0.8020 (t80) REVERT: D 18 THR cc_start: 0.7252 (m) cc_final: 0.6985 (t) REVERT: D 23 ILE cc_start: 0.9029 (mp) cc_final: 0.8535 (tp) REVERT: J 18 THR cc_start: 0.7045 (m) cc_final: 0.6629 (t) REVERT: J 23 ILE cc_start: 0.9045 (mp) cc_final: 0.8596 (tp) REVERT: J 139 SER cc_start: 0.8539 (t) cc_final: 0.8125 (p) REVERT: J 152 TYR cc_start: 0.8188 (t80) cc_final: 0.7971 (t80) REVERT: E 18 THR cc_start: 0.7172 (m) cc_final: 0.6898 (t) REVERT: E 23 ILE cc_start: 0.9009 (mp) cc_final: 0.8538 (tp) REVERT: F 18 THR cc_start: 0.7086 (m) cc_final: 0.6823 (t) REVERT: F 23 ILE cc_start: 0.8860 (pt) cc_final: 0.8528 (tp) REVERT: G 18 THR cc_start: 0.6900 (m) cc_final: 0.6587 (t) REVERT: G 23 ILE cc_start: 0.9153 (mp) cc_final: 0.8644 (tp) outliers start: 33 outliers final: 27 residues processed: 320 average time/residue: 0.4442 time to fit residues: 216.6905 Evaluate side-chains 331 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 304 time to evaluate : 2.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 74 ILE Chi-restraints excluded: chain K residue 167 VAL Chi-restraints excluded: chain L residue 36 LEU Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain C residue 36 LEU Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain I residue 153 VAL Chi-restraints excluded: chain D residue 74 ILE Chi-restraints excluded: chain D residue 153 VAL Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 153 VAL Chi-restraints excluded: chain E residue 74 ILE Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 153 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 154 optimal weight: 6.9990 chunk 105 optimal weight: 4.9990 chunk 2 optimal weight: 1.9990 chunk 138 optimal weight: 0.9990 chunk 76 optimal weight: 0.8980 chunk 158 optimal weight: 6.9990 chunk 128 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 94 optimal weight: 8.9990 chunk 166 optimal weight: 6.9990 chunk 46 optimal weight: 8.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.6068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 13356 Z= 0.255 Angle : 0.511 4.843 18372 Z= 0.283 Chirality : 0.042 0.120 2112 Planarity : 0.005 0.040 2388 Dihedral : 3.679 13.589 2016 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.91 % Favored : 92.09 % Rotamer: Outliers : 3.33 % Allowed : 15.33 % Favored : 81.33 % 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: 1.86 (0.20), residues: 1872 helix: 2.79 (0.14), residues: 1272 sheet: -1.73 (0.44), residues: 120 loop : -2.53 (0.27), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP J 172 HIS 0.002 0.001 HIS B 67 PHE 0.024 0.002 PHE K 146 TYR 0.011 0.001 TYR A 155 ARG 0.004 0.000 ARG J 75 *********************** 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 327 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 297 time to evaluate : 2.139 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 152 TYR cc_start: 0.8236 (t80) cc_final: 0.8010 (t80) REVERT: K 18 THR cc_start: 0.6851 (m) cc_final: 0.6639 (t) REVERT: K 23 ILE cc_start: 0.9097 (mp) cc_final: 0.8710 (tp) REVERT: L 18 THR cc_start: 0.6729 (m) cc_final: 0.6515 (t) REVERT: L 23 ILE cc_start: 0.9022 (mp) cc_final: 0.8656 (tp) REVERT: B 23 ILE cc_start: 0.9095 (mp) cc_final: 0.8706 (tp) REVERT: H 23 ILE cc_start: 0.8995 (mp) cc_final: 0.8649 (tp) REVERT: C 18 THR cc_start: 0.6834 (m) cc_final: 0.6497 (t) REVERT: C 23 ILE cc_start: 0.9141 (mp) cc_final: 0.8641 (tp) REVERT: C 152 TYR cc_start: 0.8189 (t80) cc_final: 0.7913 (t80) REVERT: I 18 THR cc_start: 0.6756 (m) cc_final: 0.6479 (t) REVERT: I 23 ILE cc_start: 0.9098 (mp) cc_final: 0.8695 (tp) REVERT: I 152 TYR cc_start: 0.8260 (t80) cc_final: 0.8047 (t80) REVERT: D 18 THR cc_start: 0.7240 (m) cc_final: 0.6971 (t) REVERT: D 23 ILE cc_start: 0.9153 (mp) cc_final: 0.8694 (tp) REVERT: J 18 THR cc_start: 0.7050 (m) cc_final: 0.6644 (t) REVERT: J 23 ILE cc_start: 0.8965 (mp) cc_final: 0.8567 (tp) REVERT: J 152 TYR cc_start: 0.8243 (t80) cc_final: 0.8034 (t80) REVERT: E 18 THR cc_start: 0.7258 (m) cc_final: 0.6987 (t) REVERT: E 23 ILE cc_start: 0.9149 (mp) cc_final: 0.8695 (tp) REVERT: F 18 THR cc_start: 0.7155 (m) cc_final: 0.6888 (t) REVERT: G 23 ILE cc_start: 0.9157 (mp) cc_final: 0.8708 (tp) outliers start: 30 outliers final: 24 residues processed: 303 average time/residue: 0.3626 time to fit residues: 171.7207 Evaluate side-chains 321 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 297 time to evaluate : 2.468 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 74 ILE Chi-restraints excluded: chain K residue 167 VAL Chi-restraints excluded: chain L residue 36 LEU Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain C residue 36 LEU Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 74 ILE Chi-restraints excluded: chain E residue 139 SER Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 139 SER Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 37 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 62 optimal weight: 9.9990 chunk 167 optimal weight: 10.0000 chunk 36 optimal weight: 3.9990 chunk 108 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 185 optimal weight: 8.9990 chunk 154 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 chunk 15 optimal weight: 10.0000 chunk 61 optimal weight: 0.6980 chunk 97 optimal weight: 7.9990 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8030 moved from start: 0.6481 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 13356 Z= 0.312 Angle : 0.543 5.050 18372 Z= 0.304 Chirality : 0.043 0.114 2112 Planarity : 0.005 0.038 2388 Dihedral : 3.842 15.714 2016 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.07 % Favored : 91.93 % Rotamer: Outliers : 3.78 % Allowed : 15.11 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.54 (0.20), residues: 1872 helix: 2.32 (0.14), residues: 1344 sheet: -1.65 (0.45), residues: 120 loop : -2.78 (0.29), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 24 HIS 0.002 0.001 HIS B 67 PHE 0.035 0.002 PHE K 146 TYR 0.011 0.001 TYR K 68 ARG 0.003 0.000 ARG K 143 *********************** 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 331 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 297 time to evaluate : 1.909 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: K 18 THR cc_start: 0.6958 (m) cc_final: 0.6730 (t) REVERT: K 23 ILE cc_start: 0.9111 (mp) cc_final: 0.8725 (tp) REVERT: L 18 THR cc_start: 0.6998 (m) cc_final: 0.6778 (t) REVERT: L 23 ILE cc_start: 0.9028 (mp) cc_final: 0.8714 (tp) REVERT: B 23 ILE cc_start: 0.9095 (mp) cc_final: 0.8713 (tp) REVERT: H 23 ILE cc_start: 0.9021 (mp) cc_final: 0.8736 (tp) REVERT: C 23 ILE cc_start: 0.9137 (mp) cc_final: 0.8696 (tp) REVERT: C 146 PHE cc_start: 0.8608 (m-80) cc_final: 0.8360 (m-80) REVERT: I 23 ILE cc_start: 0.9116 (mp) cc_final: 0.8768 (tp) REVERT: I 152 TYR cc_start: 0.8257 (t80) cc_final: 0.8035 (t80) REVERT: D 23 ILE cc_start: 0.9145 (mp) cc_final: 0.8754 (tp) REVERT: J 18 THR cc_start: 0.6968 (m) cc_final: 0.6646 (t) REVERT: J 23 ILE cc_start: 0.9029 (mp) cc_final: 0.8709 (tp) REVERT: J 146 PHE cc_start: 0.8590 (m-80) cc_final: 0.8319 (m-80) REVERT: J 152 TYR cc_start: 0.8230 (t80) cc_final: 0.8007 (t80) REVERT: E 23 ILE cc_start: 0.9143 (mp) cc_final: 0.8758 (tp) REVERT: E 146 PHE cc_start: 0.8514 (m-80) cc_final: 0.8202 (m-80) REVERT: F 18 THR cc_start: 0.7094 (m) cc_final: 0.6806 (t) REVERT: G 23 ILE cc_start: 0.9162 (mp) cc_final: 0.8808 (tp) outliers start: 34 outliers final: 32 residues processed: 303 average time/residue: 0.3808 time to fit residues: 177.6862 Evaluate side-chains 324 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 292 time to evaluate : 1.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain K residue 74 ILE Chi-restraints excluded: chain K residue 167 VAL Chi-restraints excluded: chain L residue 36 LEU Chi-restraints excluded: chain L residue 74 ILE Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain C residue 36 LEU Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain D residue 74 ILE Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 153 VAL Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 74 ILE Chi-restraints excluded: chain E residue 74 ILE Chi-restraints excluded: chain E residue 139 SER Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 139 SER Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 38 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 179 optimal weight: 6.9990 chunk 20 optimal weight: 0.8980 chunk 105 optimal weight: 9.9990 chunk 135 optimal weight: 4.9990 chunk 156 optimal weight: 0.8980 chunk 103 optimal weight: 9.9990 chunk 185 optimal weight: 7.9990 chunk 115 optimal weight: 4.9990 chunk 112 optimal weight: 5.9990 chunk 85 optimal weight: 4.9990 chunk 114 optimal weight: 2.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- 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: 0.8019 moved from start: 0.6639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 13356 Z= 0.239 Angle : 0.505 4.759 18372 Z= 0.278 Chirality : 0.042 0.126 2112 Planarity : 0.005 0.037 2388 Dihedral : 3.641 13.208 2016 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.26 % Favored : 92.74 % Rotamer: Outliers : 2.44 % Allowed : 16.33 % Favored : 81.22 % 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: 1.97 (0.21), residues: 1872 helix: 2.67 (0.14), residues: 1344 sheet: -1.54 (0.45), residues: 120 loop : -2.75 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.023 0.001 PHE F 146 TYR 0.009 0.001 TYR A 155 ARG 0.004 0.000 ARG C 75 *********************** 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 316 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 294 time to evaluate : 1.955 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: K 23 ILE cc_start: 0.9123 (mp) cc_final: 0.8743 (tp) REVERT: L 18 THR cc_start: 0.6799 (m) cc_final: 0.6521 (t) REVERT: L 23 ILE cc_start: 0.9033 (mp) cc_final: 0.8732 (tp) REVERT: B 23 ILE cc_start: 0.9107 (mp) cc_final: 0.8723 (tp) REVERT: H 23 ILE cc_start: 0.9022 (mp) cc_final: 0.8743 (tp) REVERT: C 23 ILE cc_start: 0.9156 (mp) cc_final: 0.8796 (tp) REVERT: C 146 PHE cc_start: 0.8567 (m-80) cc_final: 0.8316 (m-80) REVERT: I 23 ILE cc_start: 0.9144 (mp) cc_final: 0.8805 (tp) REVERT: I 152 TYR cc_start: 0.8193 (t80) cc_final: 0.7990 (t80) REVERT: D 23 ILE cc_start: 0.9150 (mp) cc_final: 0.8758 (tp) REVERT: J 23 ILE cc_start: 0.9033 (mp) cc_final: 0.8745 (tp) REVERT: J 152 TYR cc_start: 0.8224 (t80) cc_final: 0.8021 (t80) REVERT: E 23 ILE cc_start: 0.9152 (mp) cc_final: 0.8777 (tp) REVERT: E 146 PHE cc_start: 0.8481 (m-80) cc_final: 0.8186 (m-80) REVERT: F 18 THR cc_start: 0.6998 (m) cc_final: 0.6738 (t) REVERT: G 23 ILE cc_start: 0.9203 (mp) cc_final: 0.8889 (tp) outliers start: 22 outliers final: 18 residues processed: 299 average time/residue: 0.3763 time to fit residues: 174.4250 Evaluate side-chains 308 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 290 time to evaluate : 1.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 74 ILE Chi-restraints excluded: chain L residue 36 LEU Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 74 ILE Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain E residue 139 SER Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 74 ILE Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain G residue 37 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 73 optimal weight: 10.0000 chunk 110 optimal weight: 0.9980 chunk 55 optimal weight: 10.0000 chunk 36 optimal weight: 0.9990 chunk 35 optimal weight: 3.9990 chunk 117 optimal weight: 0.9990 chunk 126 optimal weight: 10.0000 chunk 91 optimal weight: 0.9990 chunk 17 optimal weight: 8.9990 chunk 145 optimal weight: 1.9990 chunk 168 optimal weight: 5.9990 overall best weight: 1.1988 ------------------------------------------------------------------------------- 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: 0.7983 moved from start: 0.6797 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= 0.145 Angle : 0.457 4.420 18372 Z= 0.246 Chirality : 0.041 0.131 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.394 14.118 2016 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 5.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.88 % Favored : 94.12 % Rotamer: Outliers : 0.67 % Allowed : 18.22 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.50 (0.21), residues: 1872 helix: 3.09 (0.15), residues: 1344 sheet: -1.25 (0.46), residues: 120 loop : -2.70 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 172 HIS 0.001 0.000 HIS K 67 PHE 0.029 0.001 PHE I 146 TYR 0.009 0.001 TYR C 152 ARG 0.002 0.000 ARG L 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 295 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 289 time to evaluate : 1.937 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: K 23 ILE cc_start: 0.9107 (mp) cc_final: 0.8717 (tp) REVERT: L 18 THR cc_start: 0.6477 (m) cc_final: 0.6204 (t) REVERT: L 23 ILE cc_start: 0.9026 (mp) cc_final: 0.8721 (tp) REVERT: B 23 ILE cc_start: 0.9081 (mp) cc_final: 0.8690 (tp) REVERT: H 23 ILE cc_start: 0.9041 (mp) cc_final: 0.8763 (tp) REVERT: C 23 ILE cc_start: 0.9166 (mp) cc_final: 0.8812 (tp) REVERT: I 23 ILE cc_start: 0.9139 (mp) cc_final: 0.8797 (tp) REVERT: D 23 ILE cc_start: 0.9168 (mp) cc_final: 0.8783 (tp) REVERT: J 23 ILE cc_start: 0.9024 (mp) cc_final: 0.8728 (tp) REVERT: E 23 ILE cc_start: 0.9167 (mp) cc_final: 0.8791 (tp) REVERT: F 18 THR cc_start: 0.6720 (m) cc_final: 0.6470 (t) REVERT: G 23 ILE cc_start: 0.9217 (mp) cc_final: 0.8912 (tp) outliers start: 6 outliers final: 5 residues processed: 291 average time/residue: 0.3493 time to fit residues: 164.4505 Evaluate side-chains 289 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 284 time to evaluate : 1.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 139 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 177 optimal weight: 6.9990 chunk 161 optimal weight: 4.9990 chunk 172 optimal weight: 2.9990 chunk 103 optimal weight: 9.9990 chunk 75 optimal weight: 0.0570 chunk 135 optimal weight: 10.0000 chunk 52 optimal weight: 0.7980 chunk 155 optimal weight: 5.9990 chunk 163 optimal weight: 0.7980 chunk 171 optimal weight: 3.9990 chunk 113 optimal weight: 6.9990 overall best weight: 1.7302 ------------------------------------------------------------------------------- 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: 0.7994 moved from start: 0.6824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 13356 Z= 0.169 Angle : 0.466 4.507 18372 Z= 0.253 Chirality : 0.041 0.125 2112 Planarity : 0.004 0.037 2388 Dihedral : 3.305 12.438 2016 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 5.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.78 % Allowed : 18.11 % Favored : 81.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.55 (0.21), residues: 1872 helix: 3.11 (0.15), residues: 1344 sheet: -1.03 (0.47), residues: 120 loop : -2.69 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 172 HIS 0.001 0.000 HIS K 67 PHE 0.023 0.001 PHE H 146 TYR 0.007 0.001 TYR L 155 ARG 0.001 0.000 ARG B 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 292 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 285 time to evaluate : 2.267 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: K 23 ILE cc_start: 0.9110 (mp) cc_final: 0.8728 (tp) REVERT: L 18 THR cc_start: 0.6538 (m) cc_final: 0.6285 (t) REVERT: L 23 ILE cc_start: 0.9056 (mp) cc_final: 0.8767 (tp) REVERT: B 23 ILE cc_start: 0.9114 (mp) cc_final: 0.8734 (tp) REVERT: H 23 ILE cc_start: 0.9050 (mp) cc_final: 0.8783 (tp) REVERT: C 23 ILE cc_start: 0.9220 (mp) cc_final: 0.8914 (tp) REVERT: I 23 ILE cc_start: 0.9195 (mp) cc_final: 0.8898 (tp) REVERT: I 146 PHE cc_start: 0.8519 (m-80) cc_final: 0.8303 (m-80) REVERT: D 23 ILE cc_start: 0.9180 (mp) cc_final: 0.8838 (tp) REVERT: J 23 ILE cc_start: 0.9001 (mp) cc_final: 0.8722 (tp) REVERT: E 23 ILE cc_start: 0.9161 (mp) cc_final: 0.8804 (tp) REVERT: E 146 PHE cc_start: 0.8452 (m-80) cc_final: 0.8149 (m-80) REVERT: F 18 THR cc_start: 0.6669 (m) cc_final: 0.6417 (t) REVERT: G 23 ILE cc_start: 0.9206 (mp) cc_final: 0.8920 (tp) outliers start: 7 outliers final: 7 residues processed: 286 average time/residue: 0.3466 time to fit residues: 159.7877 Evaluate side-chains 290 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 283 time to evaluate : 1.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 139 SER Chi-restraints excluded: chain G residue 37 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 182 optimal weight: 6.9990 chunk 111 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 chunk 126 optimal weight: 0.9980 chunk 191 optimal weight: 5.9990 chunk 176 optimal weight: 0.6980 chunk 152 optimal weight: 8.9990 chunk 15 optimal weight: 4.9990 chunk 117 optimal weight: 0.6980 chunk 93 optimal weight: 3.9990 chunk 120 optimal weight: 7.9990 overall best weight: 2.2784 ------------------------------------------------------------------------------- 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: 0.8008 moved from start: 0.6971 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= 0.199 Angle : 0.480 4.570 18372 Z= 0.262 Chirality : 0.042 0.142 2112 Planarity : 0.004 0.037 2388 Dihedral : 3.384 13.949 2016 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 1.00 % Allowed : 18.44 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.49 (0.21), residues: 1872 helix: 3.07 (0.15), residues: 1344 sheet: -0.95 (0.47), residues: 120 loop : -2.76 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.020 0.001 PHE A 31 TYR 0.007 0.001 TYR B 68 ARG 0.001 0.000 ARG K 32 ********************** 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 294 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 285 time to evaluate : 2.014 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: K 23 ILE cc_start: 0.9124 (mp) cc_final: 0.8761 (tp) REVERT: L 18 THR cc_start: 0.6604 (m) cc_final: 0.6326 (t) REVERT: L 23 ILE cc_start: 0.9065 (mp) cc_final: 0.8790 (tp) REVERT: B 23 ILE cc_start: 0.9116 (mp) cc_final: 0.8747 (tp) REVERT: H 23 ILE cc_start: 0.9056 (mp) cc_final: 0.8806 (tp) REVERT: C 23 ILE cc_start: 0.9222 (mp) cc_final: 0.8936 (tp) REVERT: I 23 ILE cc_start: 0.9184 (mp) cc_final: 0.8904 (tp) REVERT: I 146 PHE cc_start: 0.8568 (m-80) cc_final: 0.8333 (m-80) REVERT: D 23 ILE cc_start: 0.9163 (mp) cc_final: 0.8820 (tp) REVERT: J 23 ILE cc_start: 0.9022 (mp) cc_final: 0.8761 (tp) REVERT: E 23 ILE cc_start: 0.9155 (mp) cc_final: 0.8795 (tp) REVERT: E 146 PHE cc_start: 0.8471 (m-80) cc_final: 0.8150 (m-80) REVERT: F 18 THR cc_start: 0.6717 (m) cc_final: 0.6459 (t) REVERT: G 23 ILE cc_start: 0.9212 (mp) cc_final: 0.8943 (tp) outliers start: 9 outliers final: 8 residues processed: 287 average time/residue: 0.3498 time to fit residues: 159.4322 Evaluate side-chains 290 residues out of total 1728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 282 time to evaluate : 2.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 37 VAL Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain F residue 35 ILE Chi-restraints excluded: chain F residue 139 SER Chi-restraints excluded: chain G residue 37 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 2.9990 chunk 46 optimal weight: 0.9980 chunk 140 optimal weight: 4.9990 chunk 22 optimal weight: 6.9990 chunk 42 optimal weight: 5.9990 chunk 152 optimal weight: 7.9990 chunk 63 optimal weight: 20.0000 chunk 156 optimal weight: 1.9990 chunk 19 optimal weight: 5.9990 chunk 28 optimal weight: 0.8980 chunk 133 optimal weight: 0.7980 overall best weight: 1.5384 ------------------------------------------------------------------------------- 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 = 0.3497 r_free = 0.3497 target = 0.105269 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3139 r_free = 0.3139 target = 0.085432 restraints weight = 85452.840| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.088130 restraints weight = 36577.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.089603 restraints weight = 23241.825| |-----------------------------------------------------------------------------| r_work (final): 0.3210 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.6988 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= 0.156 Angle : 0.456 4.419 18372 Z= 0.246 Chirality : 0.041 0.128 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.239 12.782 2016 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 5.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.00 % Allowed : 18.44 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.66 (0.21), residues: 1872 helix: 3.21 (0.15), residues: 1344 sheet: -0.79 (0.48), residues: 120 loop : -2.79 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 172 HIS 0.001 0.000 HIS K 67 PHE 0.021 0.001 PHE A 31 TYR 0.006 0.001 TYR L 155 ARG 0.002 0.000 ARG H 143 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4435.55 seconds wall clock time: 79 minutes 51.54 seconds (4791.54 seconds total)