Starting phenix.real_space_refine on Thu Jun 19 11:11:24 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_20914.cif Found real_map, /net/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_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/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_20914.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_20914.map" model { file = "/net/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_20914.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6uvr_20914/06_2025/6uvr_20914.cif" } 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. Time to flip 12 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 22692 Number of models: 1 Model: "" Number of chains: 1 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 Restraints were copied for chains: C, B, E, D, G, F, I, H, K, J, L Time building chain proxies: 6.08, per 1000 atoms: 0.27 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 C 53 " - pdb=" SG CYS C 180 " distance=2.03 Simple disulfide: pdb=" SG CYS B 53 " - pdb=" SG CYS B 180 " distance=2.03 Simple disulfide: pdb=" SG CYS E 53 " - pdb=" SG CYS E 180 " distance=2.03 Simple disulfide: pdb=" SG CYS D 53 " - pdb=" SG CYS D 180 " distance=2.03 Simple disulfide: pdb=" SG CYS G 53 " - pdb=" SG CYS G 180 " distance=2.03 Simple disulfide: pdb=" SG CYS F 53 " - pdb=" SG CYS F 180 " distance=2.03 Simple disulfide: pdb=" SG CYS I 53 " - pdb=" SG CYS I 180 " distance=2.03 Simple disulfide: pdb=" SG CYS H 53 " - pdb=" SG CYS H 180 " distance=2.03 Simple disulfide: pdb=" SG CYS K 53 " - pdb=" SG CYS K 180 " distance=2.03 Simple disulfide: pdb=" SG CYS J 53 " - pdb=" SG CYS J 180 " distance=2.03 Simple disulfide: pdb=" SG CYS L 53 " - pdb=" SG CYS L 180 " distance=2.03 Simple disulfide: pdb=" SG CYS C 60 " - pdb=" SG CYS C 174 " distance=2.02 Simple disulfide: pdb=" SG CYS B 60 " - pdb=" SG CYS B 174 " distance=2.02 Simple disulfide: pdb=" SG CYS E 60 " - pdb=" SG CYS E 174 " distance=2.02 Simple disulfide: pdb=" SG CYS D 60 " - pdb=" SG CYS D 174 " distance=2.02 Simple disulfide: pdb=" SG CYS G 60 " - pdb=" SG CYS G 174 " distance=2.02 Simple disulfide: pdb=" SG CYS F 60 " - pdb=" SG CYS F 174 " distance=2.02 Simple disulfide: pdb=" SG CYS I 60 " - pdb=" SG CYS I 174 " distance=2.02 Simple disulfide: pdb=" SG CYS H 60 " - pdb=" SG CYS H 174 " distance=2.02 Simple disulfide: pdb=" SG CYS K 60 " - pdb=" SG CYS K 174 " distance=2.02 Simple disulfide: pdb=" SG CYS J 60 " - pdb=" SG CYS J 174 " distance=2.02 Simple disulfide: pdb=" SG CYS L 60 " - pdb=" SG CYS L 174 " distance=2.02 Simple disulfide: pdb=" SG CYS C 64 " - pdb=" SG CYS C 169 " distance=2.03 Simple disulfide: pdb=" SG CYS B 64 " - pdb=" SG CYS B 169 " distance=2.03 Simple disulfide: pdb=" SG CYS E 64 " - pdb=" SG CYS E 169 " distance=2.03 Simple disulfide: pdb=" SG CYS D 64 " - pdb=" SG CYS D 169 " distance=2.03 Simple disulfide: pdb=" SG CYS G 64 " - pdb=" SG CYS G 169 " distance=2.03 Simple disulfide: pdb=" SG CYS F 64 " - pdb=" SG CYS F 169 " distance=2.03 Simple disulfide: pdb=" SG CYS I 64 " - pdb=" SG CYS I 169 " distance=2.03 Simple disulfide: pdb=" SG CYS H 64 " - pdb=" SG CYS H 169 " distance=2.03 Simple disulfide: pdb=" SG CYS K 64 " - pdb=" SG CYS K 169 " distance=2.03 Simple disulfide: pdb=" SG CYS J 64 " - pdb=" SG CYS J 169 " distance=2.03 Simple disulfide: pdb=" SG CYS L 64 " - pdb=" SG CYS L 169 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 6.01 Conformation dependent library (CDL) restraints added in 2.2 seconds 3744 Ramachandran restraints generated. 1872 Oldfield, 0 Emsley, 1872 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3720 Finding SS restraints... Secondary structure from input PDB file: 71 helices and 12 sheets defined 70.4% alpha, 3.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.64 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: 8.07 Time building geometry restraints manager: 7.29 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: 0.00 - 2.35: 38844 2.35 - 4.70: 1391 4.70 - 7.05: 389 7.05 - 9.41: 80 9.41 - 11.76: 24 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 2.450 nonbonded pdb=" HE ARG B 75 " pdb=" OE1 GLU C 42 " model vdw 1.557 2.450 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 Time spend for trying shortcut: 0.15 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' selection = chain 'E' selection = chain 'D' selection = chain 'G' selection = chain 'F' selection = chain 'I' selection = chain 'H' selection = chain 'K' selection = chain 'J' 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: 1.140 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: 0.440 Extract box with map and model: 0.770 Check model and map are aligned: 0.150 Set scattering table: 0.190 Process input model: 43.090 Find NCS groups from input model: 0.390 Set up NCS constraints: 0.070 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:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.170 ------------------------------------------------------------------------------- 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 13392 Z= 0.593 Angle : 1.123 9.879 18444 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 Details of bonding type rmsd hydrogen bonds : bond 0.12786 ( 1007) hydrogen bonds : angle 7.94330 ( 2952) SS BOND : bond 0.00615 ( 36) SS BOND : angle 1.33758 ( 72) covalent geometry : bond 0.01067 (13356) covalent geometry : angle 1.12228 (18372) *********************** 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 to be fit. rotamer outliers: 0 poor density : 500 time to evaluate : 2.001 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: 0.5655 time to fit residues: 384.7365 Evaluate side-chains 341 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 341 time to evaluate : 1.516 ------------------------------------------------------------------------------- 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: 0.9980 chunk 145 optimal weight: 7.9990 chunk 80 optimal weight: 0.9980 chunk 49 optimal weight: 4.9990 chunk 98 optimal weight: 4.9990 chunk 77 optimal weight: 3.9990 chunk 150 optimal weight: 4.9990 chunk 58 optimal weight: 3.9990 chunk 91 optimal weight: 0.9990 chunk 112 optimal weight: 0.9990 chunk 174 optimal weight: 0.9990 overall best weight: 0.9986 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.118239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3413 r_free = 0.3413 target = 0.098566 restraints weight = 84114.912| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.101312 restraints weight = 37197.929| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 54)----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.102716 restraints weight = 24246.328| |-----------------------------------------------------------------------------| r_work (final): 0.3474 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.3408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 13392 Z= 0.138 Angle : 0.540 5.579 18444 Z= 0.298 Chirality : 0.041 0.138 2112 Planarity : 0.005 0.070 2388 Dihedral : 3.880 17.678 2016 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 1.00 % Allowed : 12.56 % Favored : 86.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.38 (0.18), residues: 1872 helix: -0.01 (0.13), residues: 1320 sheet: -2.79 (0.39), residues: 120 loop : -2.95 (0.23), residues: 432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP K 172 HIS 0.004 0.001 HIS D 73 PHE 0.011 0.001 PHE C 146 TYR 0.009 0.001 TYR A 158 ARG 0.004 0.000 ARG D 75 Details of bonding type rmsd hydrogen bonds : bond 0.05000 ( 1007) hydrogen bonds : angle 4.10036 ( 2952) SS BOND : bond 0.00133 ( 36) SS BOND : angle 0.78493 ( 72) covalent geometry : bond 0.00266 (13356) covalent geometry : angle 0.53913 (18372) *********************** 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 to be fit. rotamer outliers: 9 poor density : 375 time to evaluate : 1.825 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.9031 (mp) cc_final: 0.8443 (tp) REVERT: K 18 THR cc_start: 0.6625 (m) cc_final: 0.6214 (t) REVERT: K 23 ILE cc_start: 0.8947 (mp) cc_final: 0.8340 (tp) REVERT: K 155 TYR cc_start: 0.7767 (t80) cc_final: 0.7546 (t80) REVERT: L 18 THR cc_start: 0.6670 (m) cc_final: 0.6262 (t) REVERT: L 23 ILE cc_start: 0.8827 (mp) cc_final: 0.8246 (tp) REVERT: L 155 TYR cc_start: 0.7703 (t80) cc_final: 0.7452 (t80) REVERT: B 18 THR cc_start: 0.6520 (m) cc_final: 0.6101 (t) REVERT: B 23 ILE cc_start: 0.8959 (mp) cc_final: 0.8364 (tp) REVERT: B 146 PHE cc_start: 0.8450 (m-10) cc_final: 0.8227 (m-10) REVERT: B 155 TYR cc_start: 0.7765 (t80) cc_final: 0.7533 (t80) REVERT: H 18 THR cc_start: 0.6674 (m) cc_final: 0.6460 (t) REVERT: H 23 ILE cc_start: 0.8793 (mp) cc_final: 0.8263 (tp) REVERT: H 155 TYR cc_start: 0.7699 (t80) cc_final: 0.7433 (t80) REVERT: C 18 THR cc_start: 0.7246 (m) cc_final: 0.6878 (t) REVERT: C 23 ILE cc_start: 0.8810 (mp) cc_final: 0.8107 (tp) REVERT: C 155 TYR cc_start: 0.7898 (t80) cc_final: 0.7660 (t80) REVERT: I 18 THR cc_start: 0.6862 (m) cc_final: 0.6479 (t) REVERT: I 23 ILE cc_start: 0.8969 (mp) cc_final: 0.8322 (tp) REVERT: I 155 TYR cc_start: 0.7763 (t80) cc_final: 0.7471 (t80) REVERT: D 18 THR cc_start: 0.7289 (m) cc_final: 0.6895 (t) REVERT: D 23 ILE cc_start: 0.8827 (mp) cc_final: 0.8145 (tp) REVERT: D 155 TYR cc_start: 0.7552 (t80) cc_final: 0.7260 (t80) REVERT: J 18 THR cc_start: 0.6961 (m) cc_final: 0.6585 (t) REVERT: J 23 ILE cc_start: 0.8821 (mp) cc_final: 0.8261 (tp) REVERT: E 18 THR cc_start: 0.7294 (m) cc_final: 0.6912 (t) REVERT: E 23 ILE cc_start: 0.8820 (mp) cc_final: 0.8131 (tp) REVERT: E 155 TYR cc_start: 0.7588 (t80) cc_final: 0.7349 (t80) REVERT: F 18 THR cc_start: 0.7166 (m) cc_final: 0.6706 (t) REVERT: F 23 ILE cc_start: 0.8641 (mp) cc_final: 0.7812 (tp) REVERT: F 155 TYR cc_start: 0.7938 (t80) cc_final: 0.7486 (t80) REVERT: G 18 THR cc_start: 0.7192 (m) cc_final: 0.6821 (t) REVERT: G 23 ILE cc_start: 0.8847 (mp) cc_final: 0.8167 (tp) REVERT: G 155 TYR cc_start: 0.7884 (t80) cc_final: 0.7664 (t80) outliers start: 9 outliers final: 7 residues processed: 379 average time/residue: 0.3693 time to fit residues: 215.3538 Evaluate side-chains 341 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 334 time to evaluate : 1.772 ------------------------------------------------------------------------------- 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 D residue 82 ILE Chi-restraints excluded: chain J residue 82 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 113 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 66 optimal weight: 1.9990 chunk 149 optimal weight: 3.9990 chunk 185 optimal weight: 5.9990 chunk 153 optimal weight: 9.9990 chunk 170 optimal weight: 5.9990 chunk 105 optimal weight: 8.9990 chunk 162 optimal weight: 4.9990 chunk 29 optimal weight: 5.9990 chunk 146 optimal weight: 1.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.110689 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.090210 restraints weight = 83092.031| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.092928 restraints weight = 35682.229| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.094374 restraints weight = 22788.524| |-----------------------------------------------------------------------------| r_work (final): 0.3297 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.4819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 13392 Z= 0.182 Angle : 0.550 4.886 18444 Z= 0.306 Chirality : 0.042 0.150 2112 Planarity : 0.005 0.087 2388 Dihedral : 3.822 16.064 2016 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 3.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.01 % Favored : 91.99 % Rotamer: Outliers : 2.56 % Allowed : 13.11 % Favored : 84.33 % 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: 0.71 (0.20), residues: 1872 helix: 1.63 (0.14), residues: 1344 sheet: -2.26 (0.43), residues: 120 loop : -2.65 (0.26), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 24 HIS 0.004 0.001 HIS H 67 PHE 0.027 0.002 PHE C 146 TYR 0.013 0.002 TYR L 68 ARG 0.003 0.001 ARG D 75 Details of bonding type rmsd hydrogen bonds : bond 0.04564 ( 1007) hydrogen bonds : angle 3.61898 ( 2952) SS BOND : bond 0.00142 ( 36) SS BOND : angle 0.82302 ( 72) covalent geometry : bond 0.00387 (13356) covalent geometry : angle 0.54909 (18372) *********************** 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 345 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 322 time to evaluate : 2.184 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.9162 (mp) cc_final: 0.8690 (tp) REVERT: A 152 TYR cc_start: 0.8194 (t80) cc_final: 0.7904 (t80) REVERT: K 18 THR cc_start: 0.6859 (m) cc_final: 0.6553 (t) REVERT: K 23 ILE cc_start: 0.9036 (mp) cc_final: 0.8536 (tp) REVERT: L 18 THR cc_start: 0.6785 (m) cc_final: 0.6462 (t) REVERT: L 23 ILE cc_start: 0.9058 (mp) cc_final: 0.8538 (tp) REVERT: B 18 THR cc_start: 0.6762 (m) cc_final: 0.6464 (t) REVERT: B 23 ILE cc_start: 0.9030 (mp) cc_final: 0.8539 (tp) REVERT: H 18 THR cc_start: 0.6682 (m) cc_final: 0.6407 (t) REVERT: H 23 ILE cc_start: 0.8982 (mp) cc_final: 0.8509 (tp) REVERT: C 18 THR cc_start: 0.7153 (m) cc_final: 0.6811 (t) REVERT: C 23 ILE cc_start: 0.9023 (mp) cc_final: 0.8389 (tp) REVERT: I 18 THR cc_start: 0.6739 (m) cc_final: 0.6361 (t) REVERT: I 23 ILE cc_start: 0.9101 (mp) cc_final: 0.8526 (tp) REVERT: I 152 TYR cc_start: 0.8125 (t80) cc_final: 0.7918 (t80) REVERT: D 18 THR cc_start: 0.7348 (m) cc_final: 0.7013 (t) REVERT: D 23 ILE cc_start: 0.9053 (mp) cc_final: 0.8461 (tp) REVERT: J 18 THR cc_start: 0.7101 (m) cc_final: 0.6588 (t) REVERT: J 23 ILE cc_start: 0.9029 (mp) cc_final: 0.8510 (tp) REVERT: E 18 THR cc_start: 0.7366 (m) cc_final: 0.7044 (t) REVERT: E 23 ILE cc_start: 0.9028 (mp) cc_final: 0.8451 (tp) REVERT: F 18 THR cc_start: 0.7330 (m) cc_final: 0.6958 (t) REVERT: F 23 ILE cc_start: 0.8790 (mp) cc_final: 0.8130 (tp) REVERT: F 154 PHE cc_start: 0.9013 (t80) cc_final: 0.8664 (t80) REVERT: G 18 THR cc_start: 0.6991 (m) cc_final: 0.6594 (t) REVERT: G 23 ILE cc_start: 0.9064 (mp) cc_final: 0.8449 (tp) outliers start: 23 outliers final: 20 residues processed: 329 average time/residue: 0.3950 time to fit residues: 197.6001 Evaluate side-chains 316 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 296 time to evaluate : 1.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 VAL Chi-restraints excluded: chain K residue 139 SER Chi-restraints excluded: chain K residue 167 VAL Chi-restraints excluded: chain L residue 36 LEU 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 153 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain I residue 153 VAL Chi-restraints excluded: chain D residue 139 SER Chi-restraints excluded: chain D residue 153 VAL Chi-restraints excluded: chain J residue 74 ILE Chi-restraints excluded: chain J residue 153 VAL Chi-restraints excluded: chain E residue 74 ILE Chi-restraints excluded: chain E residue 139 SER Chi-restraints excluded: chain F residue 36 LEU 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 125 optimal weight: 1.9990 chunk 129 optimal weight: 8.9990 chunk 68 optimal weight: 4.9990 chunk 179 optimal weight: 4.9990 chunk 162 optimal weight: 2.9990 chunk 59 optimal weight: 0.6980 chunk 89 optimal weight: 6.9990 chunk 184 optimal weight: 1.9990 chunk 137 optimal weight: 9.9990 chunk 52 optimal weight: 3.9990 chunk 57 optimal weight: 5.9990 overall best weight: 2.3388 ------------------------------------------------------------------------------- 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 = 0.3583 r_free = 0.3583 target = 0.109496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.089048 restraints weight = 84880.367| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3261 r_free = 0.3261 target = 0.091767 restraints weight = 36773.742| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.093191 restraints weight = 23659.261| |-----------------------------------------------------------------------------| r_work (final): 0.3273 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.5485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 13392 Z= 0.144 Angle : 0.499 4.760 18444 Z= 0.273 Chirality : 0.042 0.126 2112 Planarity : 0.004 0.038 2388 Dihedral : 3.570 16.588 2016 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 2.00 % Allowed : 15.44 % Favored : 82.56 % 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: 1.89 (0.21), residues: 1872 helix: 2.88 (0.14), residues: 1272 sheet: -2.20 (0.42), residues: 120 loop : -2.59 (0.27), residues: 480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 172 HIS 0.003 0.001 HIS B 67 PHE 0.021 0.002 PHE J 146 TYR 0.008 0.001 TYR G 68 ARG 0.002 0.000 ARG J 143 Details of bonding type rmsd hydrogen bonds : bond 0.03995 ( 1007) hydrogen bonds : angle 3.19025 ( 2952) SS BOND : bond 0.00099 ( 36) SS BOND : angle 0.70083 ( 72) covalent geometry : bond 0.00305 (13356) covalent geometry : angle 0.49766 (18372) *********************** 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 322 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 304 time to evaluate : 2.046 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.9122 (mp) cc_final: 0.8692 (tp) REVERT: A 152 TYR cc_start: 0.8208 (t80) cc_final: 0.7978 (t80) REVERT: K 18 THR cc_start: 0.6627 (m) cc_final: 0.6395 (t) REVERT: K 23 ILE cc_start: 0.9106 (mp) cc_final: 0.8661 (tp) REVERT: L 18 THR cc_start: 0.6329 (m) cc_final: 0.6055 (t) REVERT: L 23 ILE cc_start: 0.9010 (mp) cc_final: 0.8559 (tp) REVERT: B 18 THR cc_start: 0.6499 (m) cc_final: 0.6195 (t) REVERT: B 23 ILE cc_start: 0.9089 (mp) cc_final: 0.8627 (tp) REVERT: H 18 THR cc_start: 0.6396 (m) cc_final: 0.5980 (t) REVERT: H 23 ILE cc_start: 0.9003 (mp) cc_final: 0.8615 (tp) REVERT: C 18 THR cc_start: 0.6635 (m) cc_final: 0.6275 (t) REVERT: C 23 ILE cc_start: 0.9085 (mp) cc_final: 0.8539 (tp) REVERT: I 18 THR cc_start: 0.6468 (m) cc_final: 0.6163 (t) REVERT: I 23 ILE cc_start: 0.9099 (mp) cc_final: 0.8560 (tp) REVERT: I 152 TYR cc_start: 0.8117 (t80) cc_final: 0.7906 (t80) REVERT: D 18 THR cc_start: 0.7020 (m) cc_final: 0.6765 (t) REVERT: D 23 ILE cc_start: 0.9033 (mp) cc_final: 0.8515 (tp) REVERT: J 18 THR cc_start: 0.6852 (m) cc_final: 0.6370 (t) REVERT: J 23 ILE cc_start: 0.9010 (mp) cc_final: 0.8527 (tp) REVERT: E 18 THR cc_start: 0.7061 (m) cc_final: 0.6813 (t) REVERT: E 23 ILE cc_start: 0.9067 (mp) cc_final: 0.8533 (tp) REVERT: F 18 THR cc_start: 0.6794 (m) cc_final: 0.6535 (t) REVERT: F 23 ILE cc_start: 0.8914 (mp) cc_final: 0.8355 (tp) REVERT: G 18 THR cc_start: 0.6687 (m) cc_final: 0.6350 (t) REVERT: G 23 ILE cc_start: 0.9102 (mp) cc_final: 0.8558 (tp) outliers start: 18 outliers final: 13 residues processed: 310 average time/residue: 0.3939 time to fit residues: 193.5232 Evaluate side-chains 309 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 296 time to evaluate : 2.323 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain C residue 36 LEU Chi-restraints excluded: chain I residue 36 LEU Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 153 VAL 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=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 175 optimal weight: 8.9990 chunk 39 optimal weight: 5.9990 chunk 9 optimal weight: 10.0000 chunk 25 optimal weight: 9.9990 chunk 98 optimal weight: 0.5980 chunk 90 optimal weight: 6.9990 chunk 18 optimal weight: 3.9990 chunk 165 optimal weight: 0.5980 chunk 108 optimal weight: 0.6980 chunk 62 optimal weight: 9.9990 chunk 174 optimal weight: 8.9990 overall best weight: 2.3784 ------------------------------------------------------------------------------- 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 = 0.3543 r_free = 0.3543 target = 0.107386 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.086900 restraints weight = 84037.232| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.089620 restraints weight = 35901.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.091055 restraints weight = 22689.865| |-----------------------------------------------------------------------------| r_work (final): 0.3234 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8054 moved from start: 0.6000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 13392 Z= 0.152 Angle : 0.494 4.623 18444 Z= 0.272 Chirality : 0.042 0.126 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.520 13.719 2016 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 3.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.01 % Favored : 91.99 % Rotamer: Outliers : 1.56 % Allowed : 15.56 % Favored : 82.89 % 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: 2.16 (0.21), residues: 1872 helix: 3.09 (0.14), residues: 1272 sheet: -1.95 (0.43), residues: 120 loop : -2.55 (0.28), 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 0.025 0.001 PHE J 146 TYR 0.012 0.002 TYR J 155 ARG 0.002 0.000 ARG J 143 Details of bonding type rmsd hydrogen bonds : bond 0.03841 ( 1007) hydrogen bonds : angle 3.15121 ( 2952) SS BOND : bond 0.00117 ( 36) SS BOND : angle 0.75065 ( 72) covalent geometry : bond 0.00322 (13356) covalent geometry : angle 0.49261 (18372) *********************** 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 309 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 295 time to evaluate : 1.927 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: A 23 ILE cc_start: 0.9141 (mp) cc_final: 0.8805 (tp) REVERT: K 18 THR cc_start: 0.6803 (m) cc_final: 0.6580 (t) REVERT: K 23 ILE cc_start: 0.9120 (mp) cc_final: 0.8735 (tp) REVERT: L 18 THR cc_start: 0.6527 (m) cc_final: 0.6270 (t) REVERT: L 23 ILE cc_start: 0.9043 (mp) cc_final: 0.8676 (tp) REVERT: B 18 THR cc_start: 0.6748 (m) cc_final: 0.6542 (t) REVERT: B 23 ILE cc_start: 0.9131 (mp) cc_final: 0.8740 (tp) REVERT: H 23 ILE cc_start: 0.8987 (mp) cc_final: 0.8665 (tp) REVERT: C 18 THR cc_start: 0.6681 (m) cc_final: 0.6328 (t) REVERT: C 23 ILE cc_start: 0.9148 (mp) cc_final: 0.8634 (tp) REVERT: C 146 PHE cc_start: 0.8515 (m-80) cc_final: 0.8270 (m-80) REVERT: C 153 VAL cc_start: 0.9393 (p) cc_final: 0.9154 (m) REVERT: I 18 THR cc_start: 0.6532 (m) cc_final: 0.6212 (t) REVERT: I 23 ILE cc_start: 0.9146 (mp) cc_final: 0.8724 (tp) REVERT: I 152 TYR cc_start: 0.8205 (t80) cc_final: 0.7994 (t80) REVERT: D 18 THR cc_start: 0.7162 (m) cc_final: 0.6899 (t) REVERT: D 23 ILE cc_start: 0.9099 (mp) cc_final: 0.8640 (tp) REVERT: J 18 THR cc_start: 0.6961 (m) cc_final: 0.6528 (t) REVERT: J 23 ILE cc_start: 0.9097 (mp) cc_final: 0.8663 (tp) REVERT: E 18 THR cc_start: 0.7182 (m) cc_final: 0.6920 (t) REVERT: E 23 ILE cc_start: 0.9083 (mp) cc_final: 0.8629 (tp) REVERT: F 18 THR cc_start: 0.7021 (m) cc_final: 0.6747 (t) REVERT: F 23 ILE cc_start: 0.9114 (mp) cc_final: 0.8584 (tp) REVERT: G 18 THR cc_start: 0.6723 (m) cc_final: 0.6390 (t) REVERT: G 23 ILE cc_start: 0.9102 (mp) cc_final: 0.8654 (tp) REVERT: G 146 PHE cc_start: 0.8459 (m-80) cc_final: 0.8206 (m-80) REVERT: G 153 VAL cc_start: 0.9370 (p) cc_final: 0.9127 (m) outliers start: 14 outliers final: 13 residues processed: 299 average time/residue: 0.3611 time to fit residues: 174.6719 Evaluate side-chains 306 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 293 time to evaluate : 2.448 ------------------------------------------------------------------------------- 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 153 VAL Chi-restraints excluded: chain L residue 167 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 153 VAL Chi-restraints excluded: chain F residue 153 VAL 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 8 optimal weight: 8.9990 chunk 99 optimal weight: 4.9990 chunk 20 optimal weight: 1.9990 chunk 185 optimal weight: 3.9990 chunk 44 optimal weight: 2.9990 chunk 130 optimal weight: 0.0970 chunk 73 optimal weight: 8.9990 chunk 102 optimal weight: 6.9990 chunk 80 optimal weight: 0.0670 chunk 69 optimal weight: 3.9990 chunk 103 optimal weight: 10.0000 overall best weight: 1.8322 ------------------------------------------------------------------------------- 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 = 0.3537 r_free = 0.3537 target = 0.106978 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3173 r_free = 0.3173 target = 0.087088 restraints weight = 84486.436| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.089680 restraints weight = 37005.923| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.091056 restraints weight = 23897.073| |-----------------------------------------------------------------------------| r_work (final): 0.3242 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.6202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 13392 Z= 0.124 Angle : 0.469 4.732 18444 Z= 0.255 Chirality : 0.041 0.128 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.430 15.122 2016 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 0.89 % Allowed : 16.22 % Favored : 82.89 % 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: 2.22 (0.21), residues: 1872 helix: 2.93 (0.15), residues: 1344 sheet: -1.85 (0.43), residues: 120 loop : -2.80 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 172 HIS 0.002 0.001 HIS B 67 PHE 0.017 0.001 PHE C 154 TYR 0.008 0.001 TYR J 155 ARG 0.002 0.000 ARG D 75 Details of bonding type rmsd hydrogen bonds : bond 0.03565 ( 1007) hydrogen bonds : angle 2.93016 ( 2952) SS BOND : bond 0.00088 ( 36) SS BOND : angle 0.72280 ( 72) covalent geometry : bond 0.00258 (13356) covalent geometry : angle 0.46788 (18372) *********************** 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 303 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 295 time to evaluate : 2.020 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.9119 (mp) cc_final: 0.8786 (tp) REVERT: K 23 ILE cc_start: 0.9131 (mp) cc_final: 0.8750 (tp) REVERT: L 18 THR cc_start: 0.6207 (m) cc_final: 0.5970 (t) REVERT: L 23 ILE cc_start: 0.9019 (mp) cc_final: 0.8658 (tp) REVERT: B 23 ILE cc_start: 0.9133 (mp) cc_final: 0.8745 (tp) REVERT: H 23 ILE cc_start: 0.8944 (mp) cc_final: 0.8635 (tp) REVERT: C 18 THR cc_start: 0.6592 (m) cc_final: 0.6291 (t) REVERT: C 23 ILE cc_start: 0.9130 (mp) cc_final: 0.8665 (tp) REVERT: C 146 PHE cc_start: 0.8420 (m-80) cc_final: 0.8183 (m-80) REVERT: I 18 THR cc_start: 0.6536 (m) cc_final: 0.6290 (t) REVERT: I 23 ILE cc_start: 0.9093 (mp) cc_final: 0.8680 (tp) REVERT: D 18 THR cc_start: 0.6801 (m) cc_final: 0.6553 (t) REVERT: D 23 ILE cc_start: 0.9165 (mp) cc_final: 0.8726 (tp) REVERT: J 18 THR cc_start: 0.6681 (m) cc_final: 0.6280 (t) REVERT: J 23 ILE cc_start: 0.9027 (mp) cc_final: 0.8609 (tp) REVERT: E 18 THR cc_start: 0.6822 (m) cc_final: 0.6578 (t) REVERT: E 23 ILE cc_start: 0.9163 (mp) cc_final: 0.8720 (tp) REVERT: F 18 THR cc_start: 0.6694 (m) cc_final: 0.6428 (t) REVERT: F 23 ILE cc_start: 0.9001 (mp) cc_final: 0.8539 (tp) REVERT: G 18 THR cc_start: 0.6622 (m) cc_final: 0.6305 (t) REVERT: G 23 ILE cc_start: 0.9076 (mp) cc_final: 0.8627 (tp) outliers start: 8 outliers final: 8 residues processed: 299 average time/residue: 0.3134 time to fit residues: 154.3934 Evaluate side-chains 299 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 291 time to evaluate : 1.801 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain G residue 37 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 160 optimal weight: 7.9990 chunk 183 optimal weight: 9.9990 chunk 81 optimal weight: 7.9990 chunk 151 optimal weight: 9.9990 chunk 172 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 105 optimal weight: 7.9990 chunk 123 optimal weight: 4.9990 chunk 184 optimal weight: 1.9990 chunk 58 optimal weight: 6.9990 chunk 76 optimal weight: 3.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- 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 = 0.3476 r_free = 0.3476 target = 0.103770 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.083494 restraints weight = 84818.067| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3153 r_free = 0.3153 target = 0.086174 restraints weight = 36109.686| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.087607 restraints weight = 22744.092| |-----------------------------------------------------------------------------| r_work (final): 0.3172 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8105 moved from start: 0.6576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 13392 Z= 0.212 Angle : 0.535 4.802 18444 Z= 0.300 Chirality : 0.043 0.120 2112 Planarity : 0.005 0.039 2388 Dihedral : 3.674 13.542 2016 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 3.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.13 % Favored : 90.87 % Rotamer: Outliers : 2.67 % Allowed : 15.00 % Favored : 82.33 % 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: 1.85 (0.21), residues: 1872 helix: 2.63 (0.14), residues: 1344 sheet: -1.93 (0.43), residues: 120 loop : -2.85 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 24 HIS 0.003 0.001 HIS B 67 PHE 0.018 0.002 PHE J 154 TYR 0.013 0.002 TYR B 68 ARG 0.002 0.000 ARG C 75 Details of bonding type rmsd hydrogen bonds : bond 0.04176 ( 1007) hydrogen bonds : angle 3.29048 ( 2952) SS BOND : bond 0.00131 ( 36) SS BOND : angle 0.98082 ( 72) covalent geometry : bond 0.00448 (13356) covalent geometry : angle 0.53251 (18372) *********************** 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 317 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 293 time to evaluate : 1.864 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.9222 (mp) cc_final: 0.8945 (tp) REVERT: K 23 ILE cc_start: 0.9124 (mp) cc_final: 0.8757 (tp) REVERT: L 18 THR cc_start: 0.6740 (m) cc_final: 0.6528 (t) REVERT: L 23 ILE cc_start: 0.9053 (mp) cc_final: 0.8771 (tp) REVERT: B 23 ILE cc_start: 0.9123 (mp) cc_final: 0.8748 (tp) REVERT: H 23 ILE cc_start: 0.9035 (mp) cc_final: 0.8781 (tp) REVERT: C 23 ILE cc_start: 0.9163 (mp) cc_final: 0.8785 (tp) REVERT: C 146 PHE cc_start: 0.8662 (m-80) cc_final: 0.8397 (m-80) REVERT: I 23 ILE cc_start: 0.9138 (mp) cc_final: 0.8810 (tp) REVERT: D 23 ILE cc_start: 0.9185 (mp) cc_final: 0.8819 (tp) REVERT: J 18 THR cc_start: 0.7029 (m) cc_final: 0.6692 (t) REVERT: J 23 ILE cc_start: 0.9044 (mp) cc_final: 0.8750 (tp) REVERT: J 146 PHE cc_start: 0.8554 (m-80) cc_final: 0.8340 (m-80) REVERT: E 23 ILE cc_start: 0.9170 (mp) cc_final: 0.8813 (tp) REVERT: E 146 PHE cc_start: 0.8469 (m-80) cc_final: 0.8170 (m-80) REVERT: F 18 THR cc_start: 0.6996 (m) cc_final: 0.6690 (t) REVERT: F 23 ILE cc_start: 0.9092 (mp) cc_final: 0.8719 (tp) REVERT: G 23 ILE cc_start: 0.9162 (mp) cc_final: 0.8820 (tp) REVERT: G 146 PHE cc_start: 0.8612 (m-80) cc_final: 0.8341 (m-80) outliers start: 24 outliers final: 21 residues processed: 297 average time/residue: 0.3472 time to fit residues: 163.1227 Evaluate side-chains 314 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 293 time to evaluate : 1.700 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B 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 153 VAL Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain C residue 37 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain D residue 153 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 74 ILE Chi-restraints excluded: chain J residue 153 VAL Chi-restraints excluded: chain F residue 37 VAL 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 82 optimal weight: 0.0070 chunk 74 optimal weight: 0.2980 chunk 18 optimal weight: 1.9990 chunk 99 optimal weight: 7.9990 chunk 154 optimal weight: 0.9990 chunk 130 optimal weight: 0.0970 chunk 171 optimal weight: 3.9990 chunk 169 optimal weight: 9.9990 chunk 44 optimal weight: 0.8980 chunk 189 optimal weight: 3.9990 chunk 87 optimal weight: 7.9990 overall best weight: 0.4598 ------------------------------------------------------------------------------- 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 = 0.3529 r_free = 0.3529 target = 0.106967 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.087073 restraints weight = 83980.103| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.089716 restraints weight = 36678.527| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3243 r_free = 0.3243 target = 0.091134 restraints weight = 23475.858| |-----------------------------------------------------------------------------| r_work (final): 0.3235 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 0.6666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 13392 Z= 0.091 Angle : 0.448 4.282 18444 Z= 0.242 Chirality : 0.041 0.135 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.338 13.844 2016 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.82 % Favored : 94.18 % Rotamer: Outliers : 0.67 % Allowed : 16.89 % Favored : 82.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.52 (0.21), residues: 1872 helix: 3.18 (0.15), residues: 1344 sheet: -1.65 (0.43), residues: 120 loop : -2.83 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP F 172 HIS 0.001 0.000 HIS H 67 PHE 0.026 0.001 PHE I 146 TYR 0.007 0.001 TYR J 155 ARG 0.001 0.000 ARG B 75 Details of bonding type rmsd hydrogen bonds : bond 0.03267 ( 1007) hydrogen bonds : angle 2.77910 ( 2952) SS BOND : bond 0.00073 ( 36) SS BOND : angle 0.68964 ( 72) covalent geometry : bond 0.00195 (13356) covalent geometry : angle 0.44658 (18372) *********************** 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 301 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 295 time to evaluate : 1.782 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: A 23 ILE cc_start: 0.9161 (mp) cc_final: 0.8858 (tp) REVERT: K 23 ILE cc_start: 0.9102 (mp) cc_final: 0.8713 (tp) REVERT: L 18 THR cc_start: 0.6222 (m) cc_final: 0.5963 (t) REVERT: L 23 ILE cc_start: 0.9017 (mp) cc_final: 0.8716 (tp) REVERT: B 23 ILE cc_start: 0.9098 (mp) cc_final: 0.8706 (tp) REVERT: H 23 ILE cc_start: 0.8996 (mp) cc_final: 0.8726 (tp) REVERT: C 23 ILE cc_start: 0.9142 (mp) cc_final: 0.8774 (tp) REVERT: I 23 ILE cc_start: 0.9136 (mp) cc_final: 0.8776 (tp) REVERT: D 23 ILE cc_start: 0.9175 (mp) cc_final: 0.8777 (tp) REVERT: J 23 ILE cc_start: 0.9044 (mp) cc_final: 0.8701 (tp) REVERT: E 23 ILE cc_start: 0.9151 (mp) cc_final: 0.8772 (tp) REVERT: F 18 THR cc_start: 0.6615 (m) cc_final: 0.6357 (t) REVERT: F 23 ILE cc_start: 0.9061 (mp) cc_final: 0.8677 (tp) REVERT: G 23 ILE cc_start: 0.9149 (mp) cc_final: 0.8790 (tp) outliers start: 6 outliers final: 4 residues processed: 300 average time/residue: 0.3183 time to fit residues: 156.1082 Evaluate side-chains 297 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 293 time to evaluate : 1.729 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain H residue 167 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 1 optimal weight: 7.9990 chunk 125 optimal weight: 0.8980 chunk 3 optimal weight: 6.9990 chunk 117 optimal weight: 4.9990 chunk 107 optimal weight: 4.9990 chunk 80 optimal weight: 9.9990 chunk 94 optimal weight: 9.9990 chunk 158 optimal weight: 1.9990 chunk 155 optimal weight: 4.9990 chunk 100 optimal weight: 1.9990 chunk 152 optimal weight: 5.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- 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 = 0.3482 r_free = 0.3482 target = 0.104239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.084579 restraints weight = 85586.610| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.087106 restraints weight = 37720.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.088487 restraints weight = 24270.652| |-----------------------------------------------------------------------------| r_work (final): 0.3194 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 moved from start: 0.6794 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 13392 Z= 0.173 Angle : 0.500 4.657 18444 Z= 0.277 Chirality : 0.042 0.123 2112 Planarity : 0.004 0.038 2388 Dihedral : 3.441 12.462 2016 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.65 % Favored : 91.35 % Rotamer: Outliers : 0.78 % Allowed : 17.00 % 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: 2.33 (0.21), residues: 1872 helix: 3.02 (0.14), residues: 1344 sheet: -1.66 (0.43), residues: 120 loop : -2.83 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.028 0.002 PHE J 146 TYR 0.011 0.002 TYR B 68 ARG 0.002 0.000 ARG K 143 Details of bonding type rmsd hydrogen bonds : bond 0.03718 ( 1007) hydrogen bonds : angle 3.05698 ( 2952) SS BOND : bond 0.00130 ( 36) SS BOND : angle 0.90054 ( 72) covalent geometry : bond 0.00368 (13356) covalent geometry : angle 0.49798 (18372) *********************** 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 297 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 290 time to evaluate : 2.296 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: A 23 ILE cc_start: 0.9177 (mp) cc_final: 0.8892 (tp) REVERT: K 23 ILE cc_start: 0.9126 (mp) cc_final: 0.8762 (tp) REVERT: L 18 THR cc_start: 0.6508 (m) cc_final: 0.6272 (t) REVERT: L 23 ILE cc_start: 0.9032 (mp) cc_final: 0.8757 (tp) REVERT: B 23 ILE cc_start: 0.9111 (mp) cc_final: 0.8755 (tp) REVERT: H 23 ILE cc_start: 0.9008 (mp) cc_final: 0.8761 (tp) REVERT: C 23 ILE cc_start: 0.9142 (mp) cc_final: 0.8803 (tp) REVERT: I 23 ILE cc_start: 0.9118 (mp) cc_final: 0.8798 (tp) REVERT: D 23 ILE cc_start: 0.9182 (mp) cc_final: 0.8778 (tp) REVERT: J 23 ILE cc_start: 0.8978 (mp) cc_final: 0.8716 (tp) REVERT: E 23 ILE cc_start: 0.9168 (mp) cc_final: 0.8813 (tp) REVERT: F 18 THR cc_start: 0.6826 (m) cc_final: 0.6556 (t) REVERT: F 23 ILE cc_start: 0.9067 (mp) cc_final: 0.8738 (tp) REVERT: G 23 ILE cc_start: 0.9192 (mp) cc_final: 0.8899 (tp) outliers start: 7 outliers final: 6 residues processed: 294 average time/residue: 0.3385 time to fit residues: 158.9085 Evaluate side-chains 294 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 288 time to evaluate : 1.788 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain F residue 37 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 72 optimal weight: 5.9990 chunk 88 optimal weight: 7.9990 chunk 139 optimal weight: 2.9990 chunk 180 optimal weight: 3.9990 chunk 39 optimal weight: 8.9990 chunk 94 optimal weight: 6.9990 chunk 174 optimal weight: 9.9990 chunk 150 optimal weight: 7.9990 chunk 43 optimal weight: 0.9990 chunk 49 optimal weight: 7.9990 chunk 11 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- 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 = 0.3464 r_free = 0.3464 target = 0.103437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.083617 restraints weight = 85337.744| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.086199 restraints weight = 37425.999| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.087584 restraints weight = 23990.725| |-----------------------------------------------------------------------------| r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.6962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 13392 Z= 0.186 Angle : 0.515 4.718 18444 Z= 0.286 Chirality : 0.042 0.138 2112 Planarity : 0.005 0.038 2388 Dihedral : 3.641 14.652 2016 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.43 % Favored : 92.57 % Rotamer: Outliers : 1.00 % Allowed : 16.89 % Favored : 82.11 % 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: 2.14 (0.21), residues: 1872 helix: 2.87 (0.14), residues: 1344 sheet: -1.67 (0.43), residues: 120 loop : -2.91 (0.30), residues: 408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 24 HIS 0.002 0.001 HIS K 67 PHE 0.021 0.002 PHE K 146 TYR 0.010 0.001 TYR B 68 ARG 0.004 0.000 ARG B 143 Details of bonding type rmsd hydrogen bonds : bond 0.03865 ( 1007) hydrogen bonds : angle 3.18782 ( 2952) SS BOND : bond 0.00102 ( 36) SS BOND : angle 0.89256 ( 72) covalent geometry : bond 0.00395 (13356) covalent geometry : angle 0.51268 (18372) ********************** 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 292 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 283 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: A 23 ILE cc_start: 0.9165 (mp) cc_final: 0.8875 (tp) REVERT: K 23 ILE cc_start: 0.9171 (mp) cc_final: 0.8834 (tp) REVERT: L 23 ILE cc_start: 0.9083 (mp) cc_final: 0.8820 (tp) REVERT: B 23 ILE cc_start: 0.9165 (mp) cc_final: 0.8818 (tp) REVERT: H 23 ILE cc_start: 0.9070 (mp) cc_final: 0.8831 (tp) REVERT: C 23 ILE cc_start: 0.9169 (mp) cc_final: 0.8897 (tp) REVERT: I 23 ILE cc_start: 0.9164 (mp) cc_final: 0.8895 (tp) REVERT: D 23 ILE cc_start: 0.9181 (mp) cc_final: 0.8803 (tp) REVERT: J 23 ILE cc_start: 0.9002 (mp) cc_final: 0.8752 (tp) REVERT: E 23 ILE cc_start: 0.9169 (mp) cc_final: 0.8794 (tp) REVERT: E 146 PHE cc_start: 0.8462 (m-80) cc_final: 0.8182 (m-80) REVERT: F 23 ILE cc_start: 0.9083 (mp) cc_final: 0.8775 (tp) REVERT: G 23 ILE cc_start: 0.9179 (mp) cc_final: 0.8914 (tp) outliers start: 9 outliers final: 9 residues processed: 286 average time/residue: 0.3397 time to fit residues: 154.4969 Evaluate side-chains 292 residues out of total 1728 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 283 time to evaluate : 1.892 ------------------------------------------------------------------------------- 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 167 VAL Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 167 VAL Chi-restraints excluded: chain I residue 37 VAL Chi-restraints excluded: chain F residue 37 VAL 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 29 optimal weight: 5.9990 chunk 83 optimal weight: 4.9990 chunk 84 optimal weight: 0.6980 chunk 80 optimal weight: 0.9990 chunk 55 optimal weight: 2.9990 chunk 187 optimal weight: 0.6980 chunk 176 optimal weight: 0.6980 chunk 189 optimal weight: 0.3980 chunk 190 optimal weight: 1.9990 chunk 141 optimal weight: 2.9990 chunk 114 optimal weight: 4.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- 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 = 0.3507 r_free = 0.3507 target = 0.105915 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3149 r_free = 0.3149 target = 0.086038 restraints weight = 85208.803| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3197 r_free = 0.3197 target = 0.088665 restraints weight = 37424.634| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.090066 restraints weight = 23986.591| |-----------------------------------------------------------------------------| r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8063 moved from start: 0.7013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 13392 Z= 0.092 Angle : 0.450 4.277 18444 Z= 0.245 Chirality : 0.041 0.138 2112 Planarity : 0.004 0.036 2388 Dihedral : 3.273 13.036 2016 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.98 % Favored : 94.02 % Rotamer: Outliers : 0.56 % Allowed : 17.33 % Favored : 82.11 % 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: 2.60 (0.21), residues: 1872 helix: 3.25 (0.15), residues: 1344 sheet: -1.42 (0.44), residues: 120 loop : -2.94 (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 0.037 0.002 PHE J 146 TYR 0.007 0.001 TYR J 155 ARG 0.002 0.000 ARG B 75 Details of bonding type rmsd hydrogen bonds : bond 0.03184 ( 1007) hydrogen bonds : angle 2.87452 ( 2952) SS BOND : bond 0.00097 ( 36) SS BOND : angle 0.73063 ( 72) covalent geometry : bond 0.00193 (13356) covalent geometry : angle 0.44840 (18372) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6378.86 seconds wall clock time: 111 minutes 22.40 seconds (6682.40 seconds total)