Starting phenix.real_space_refine on Thu Sep 18 21:49:58 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.cif Found real_map, /net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9kg6_62310/09_2025/9kg6_62310.map" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.001 sd= 0.034 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 49 5.16 5 C 10304 2.51 5 N 2807 2.21 5 O 3255 1.98 5 H 4007 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 33 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 20422 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 2925 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2925 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "B" Number of atoms: 2909 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2909 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "C" Number of atoms: 2909 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2909 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "D" Number of atoms: 2928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2928 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "E" Number of atoms: 2911 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2911 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "F" Number of atoms: 2920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2920 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Chain: "G" Number of atoms: 2920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2920 Classifications: {'peptide': 293} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PCIS': 2, 'PTRANS': 7, 'TRANS': 283} Time building chain proxies: 4.33, per 1000 atoms: 0.21 Number of scatterers: 20422 At special positions: 0 Unit cell: (111.32, 108.56, 114.08, 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 49 16.00 O 3255 8.00 N 2807 7.00 C 10304 6.00 H 4007 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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: 1.34 Conformation dependent library (CDL) restraints added in 761.0 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3794 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 27 sheets defined 7.5% alpha, 56.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.45 Creating SS restraints... Processing helix chain 'A' and resid 1 through 6 Processing helix chain 'A' and resid 205 through 209 Processing helix chain 'A' and resid 212 through 216 Processing helix chain 'A' and resid 217 through 222 removed outlier: 4.146A pdb=" N SER A 221 " --> pdb=" O SER A 217 " (cutoff:3.500A) Processing helix chain 'B' and resid 1 through 6 Processing helix chain 'B' and resid 205 through 209 Processing helix chain 'B' and resid 212 through 216 Processing helix chain 'B' and resid 217 through 222 removed outlier: 4.095A pdb=" N SER B 221 " --> pdb=" O SER B 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 1 through 6 Processing helix chain 'C' and resid 205 through 209 Processing helix chain 'C' and resid 212 through 216 Processing helix chain 'C' and resid 217 through 222 removed outlier: 4.196A pdb=" N SER C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) Processing helix chain 'D' and resid 1 through 6 Processing helix chain 'D' and resid 205 through 209 Processing helix chain 'D' and resid 212 through 216 Processing helix chain 'D' and resid 217 through 222 removed outlier: 4.129A pdb=" N SER D 221 " --> pdb=" O SER D 217 " (cutoff:3.500A) Processing helix chain 'E' and resid 1 through 6 Processing helix chain 'E' and resid 205 through 209 Processing helix chain 'E' and resid 212 through 216 Processing helix chain 'E' and resid 217 through 222 removed outlier: 4.100A pdb=" N SER E 221 " --> pdb=" O SER E 217 " (cutoff:3.500A) Processing helix chain 'F' and resid 1 through 6 Processing helix chain 'F' and resid 205 through 209 Processing helix chain 'F' and resid 212 through 216 Processing helix chain 'F' and resid 217 through 222 removed outlier: 4.084A pdb=" N SER F 221 " --> pdb=" O SER F 217 " (cutoff:3.500A) Processing helix chain 'G' and resid 1 through 6 Processing helix chain 'G' and resid 205 through 209 removed outlier: 3.575A pdb=" N ASN G 209 " --> pdb=" O ALA G 206 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 216 Processing helix chain 'G' and resid 217 through 222 removed outlier: 4.174A pdb=" N SER G 221 " --> pdb=" O SER G 217 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 21 through 29 removed outlier: 3.576A pdb=" N PHE A 228 " --> pdb=" O THR A 57 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP A 100 " --> pdb=" O VAL A 231 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N THR A 233 " --> pdb=" O ILE A 98 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N ILE A 98 " --> pdb=" O THR A 233 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 153 through 158 removed outlier: 4.611A pdb=" N GLY A 166 " --> pdb=" O GLU A 158 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N SER A 82 " --> pdb=" O PHE A 171 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N VAL A 252 " --> pdb=" O SER A 82 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N PHE A 84 " --> pdb=" O GLU A 250 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLU A 250 " --> pdb=" O PHE A 84 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N VAL A 86 " --> pdb=" O ILE A 248 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ILE A 248 " --> pdb=" O VAL A 86 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU A 88 " --> pdb=" O ASP A 246 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ASP A 246 " --> pdb=" O LEU A 88 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N THR A 243 " --> pdb=" O TYR A 282 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N TYR A 282 " --> pdb=" O THR A 243 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ILE A 245 " --> pdb=" O GLU A 280 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N GLU A 280 " --> pdb=" O ILE A 245 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N VAL A 247 " --> pdb=" O SER A 278 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N SER A 278 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N TYR A 249 " --> pdb=" O ASP A 276 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N ASP A 276 " --> pdb=" O TYR A 249 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N ARG A 251 " --> pdb=" O TRP A 274 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N TRP A 274 " --> pdb=" O ARG A 251 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ARG A 253 " --> pdb=" O ASP A 272 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ASP A 272 " --> pdb=" O ARG A 253 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU A 290 " --> pdb=" O ASP A 285 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 111 through 127 removed outlier: 3.549A pdb=" N GLY A 119 " --> pdb=" O ASN A 139 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY G 126 " --> pdb=" O GLY A 134 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR G 109 " --> pdb=" O VAL G 149 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N VAL G 149 " --> pdb=" O THR G 109 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N THR F 109 " --> pdb=" O VAL F 149 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N VAL F 149 " --> pdb=" O THR F 109 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY E 126 " --> pdb=" O GLY F 134 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N THR E 125 " --> pdb=" O GLY E 133 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY D 126 " --> pdb=" O GLY E 134 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N THR D 109 " --> pdb=" O VAL D 149 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N VAL D 149 " --> pdb=" O THR D 109 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N THR C 109 " --> pdb=" O VAL C 149 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N VAL C 149 " --> pdb=" O THR C 109 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR C 125 " --> pdb=" O GLY C 133 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY C 133 " --> pdb=" O THR C 125 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLY B 126 " --> pdb=" O GLY C 134 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N THR B 109 " --> pdb=" O VAL B 149 " (cutoff:3.500A) removed outlier: 5.282A pdb=" N VAL B 149 " --> pdb=" O THR B 109 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN B 121 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR B 125 " --> pdb=" O GLY B 133 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY A 126 " --> pdb=" O GLY B 134 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR A 118 " --> pdb=" O ILE B 142 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 174 through 176 removed outlier: 7.157A pdb=" N ASN A 176 " --> pdb=" O GLY A 180 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N GLY A 180 " --> pdb=" O ASN A 176 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 21 through 29 removed outlier: 3.503A pdb=" N LYS B 21 " --> pdb=" O PHE B 42 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ALA B 229 " --> pdb=" O TYR B 101 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N TYR B 101 " --> pdb=" O ALA B 229 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N VAL B 231 " --> pdb=" O SER B 99 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 66 through 70 removed outlier: 6.404A pdb=" N GLY B 77 " --> pdb=" O TYR B 68 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLU B 70 " --> pdb=" O LYS B 75 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LYS B 75 " --> pdb=" O GLU B 70 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N SER B 82 " --> pdb=" O PHE B 171 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 66 through 70 removed outlier: 6.404A pdb=" N GLY B 77 " --> pdb=" O TYR B 68 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLU B 70 " --> pdb=" O LYS B 75 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LYS B 75 " --> pdb=" O GLU B 70 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N LYS B 75 " --> pdb=" O TRP B 260 " (cutoff:3.500A) removed outlier: 7.636A pdb=" N TRP B 260 " --> pdb=" O LYS B 75 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N GLY B 77 " --> pdb=" O LEU B 258 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N LEU B 258 " --> pdb=" O GLY B 77 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N ALA B 79 " --> pdb=" O TYR B 256 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N TYR B 256 " --> pdb=" O ALA B 79 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ASP B 254 " --> pdb=" O PRO B 81 " (cutoff:3.500A) removed outlier: 7.413A pdb=" N ASP B 255 " --> pdb=" O ASP B 272 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N ASP B 272 " --> pdb=" O ASP B 255 " (cutoff:3.500A) removed outlier: 8.104A pdb=" N GLN B 257 " --> pdb=" O THR B 270 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N THR B 270 " --> pdb=" O GLN B 257 " (cutoff:3.500A) removed outlier: 7.762A pdb=" N HIS B 259 " --> pdb=" O THR B 268 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N THR B 268 " --> pdb=" O HIS B 259 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 174 through 176 removed outlier: 7.075A pdb=" N ASN B 176 " --> pdb=" O GLY B 180 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N GLY B 180 " --> pdb=" O ASN B 176 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 21 through 29 removed outlier: 6.666A pdb=" N ALA C 229 " --> pdb=" O TYR C 101 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TYR C 101 " --> pdb=" O ALA C 229 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL C 231 " --> pdb=" O SER C 99 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 66 through 70 removed outlier: 6.642A pdb=" N GLY C 77 " --> pdb=" O TYR C 68 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU C 70 " --> pdb=" O LYS C 75 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N LYS C 75 " --> pdb=" O GLU C 70 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N SER C 82 " --> pdb=" O PHE C 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N GLY C 166 " --> pdb=" O GLU C 158 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 66 through 70 removed outlier: 6.642A pdb=" N GLY C 77 " --> pdb=" O TYR C 68 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU C 70 " --> pdb=" O LYS C 75 " (cutoff:3.500A) removed outlier: 7.180A pdb=" N LYS C 75 " --> pdb=" O GLU C 70 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N VAL C 252 " --> pdb=" O SER C 82 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N PHE C 84 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N GLU C 250 " --> pdb=" O PHE C 84 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N VAL C 86 " --> pdb=" O ILE C 248 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ILE C 248 " --> pdb=" O VAL C 86 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LEU C 88 " --> pdb=" O ASP C 246 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N ASP C 246 " --> pdb=" O LEU C 88 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ASP C 255 " --> pdb=" O ASP C 272 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N ASP C 272 " --> pdb=" O ASP C 255 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N GLN C 257 " --> pdb=" O THR C 270 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N THR C 270 " --> pdb=" O GLN C 257 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N HIS C 259 " --> pdb=" O THR C 268 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N THR C 268 " --> pdb=" O HIS C 259 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 21 through 29 removed outlier: 3.520A pdb=" N PHE D 228 " --> pdb=" O THR D 57 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N THR D 233 " --> pdb=" O ILE D 98 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N ILE D 98 " --> pdb=" O THR D 233 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 66 through 69 removed outlier: 6.320A pdb=" N GLY D 77 " --> pdb=" O TYR D 68 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N SER D 82 " --> pdb=" O PHE D 171 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N GLY D 166 " --> pdb=" O GLU D 158 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 66 through 69 removed outlier: 6.320A pdb=" N GLY D 77 " --> pdb=" O TYR D 68 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N VAL D 252 " --> pdb=" O SER D 82 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N PHE D 84 " --> pdb=" O GLU D 250 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N GLU D 250 " --> pdb=" O PHE D 84 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N VAL D 86 " --> pdb=" O ILE D 248 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ILE D 248 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N LEU D 88 " --> pdb=" O ASP D 246 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ASP D 246 " --> pdb=" O LEU D 88 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N ASP D 255 " --> pdb=" O ASP D 272 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N ASP D 272 " --> pdb=" O ASP D 255 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N GLN D 257 " --> pdb=" O THR D 270 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N THR D 270 " --> pdb=" O GLN D 257 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N HIS D 259 " --> pdb=" O THR D 268 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N THR D 268 " --> pdb=" O HIS D 259 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 174 through 176 removed outlier: 7.092A pdb=" N ASN D 176 " --> pdb=" O GLY D 180 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N GLY D 180 " --> pdb=" O ASN D 176 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 21 through 29 removed outlier: 6.805A pdb=" N ALA E 229 " --> pdb=" O TYR E 101 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N TYR E 101 " --> pdb=" O ALA E 229 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N VAL E 231 " --> pdb=" O SER E 99 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 66 through 70 removed outlier: 6.527A pdb=" N GLY E 77 " --> pdb=" O TYR E 68 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLU E 70 " --> pdb=" O LYS E 75 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LYS E 75 " --> pdb=" O GLU E 70 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N SER E 82 " --> pdb=" O PHE E 171 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLY E 166 " --> pdb=" O GLU E 158 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 66 through 70 removed outlier: 6.527A pdb=" N GLY E 77 " --> pdb=" O TYR E 68 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLU E 70 " --> pdb=" O LYS E 75 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LYS E 75 " --> pdb=" O GLU E 70 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N VAL E 252 " --> pdb=" O SER E 82 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE E 84 " --> pdb=" O GLU E 250 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N GLU E 250 " --> pdb=" O PHE E 84 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N VAL E 86 " --> pdb=" O ILE E 248 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE E 248 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU E 88 " --> pdb=" O ASP E 246 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ASP E 246 " --> pdb=" O LEU E 88 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N ASP E 255 " --> pdb=" O ASP E 272 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N ASP E 272 " --> pdb=" O ASP E 255 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N GLN E 257 " --> pdb=" O THR E 270 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N THR E 270 " --> pdb=" O GLN E 257 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N HIS E 259 " --> pdb=" O THR E 268 " (cutoff:3.500A) removed outlier: 7.791A pdb=" N THR E 268 " --> pdb=" O HIS E 259 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 174 through 176 removed outlier: 7.240A pdb=" N ASN E 176 " --> pdb=" O GLY E 180 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N GLY E 180 " --> pdb=" O ASN E 176 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 21 through 29 removed outlier: 6.896A pdb=" N ALA F 229 " --> pdb=" O TYR F 101 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N TYR F 101 " --> pdb=" O ALA F 229 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N VAL F 231 " --> pdb=" O SER F 99 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 66 through 70 removed outlier: 5.791A pdb=" N VAL F 67 " --> pdb=" O ALA F 79 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ALA F 79 " --> pdb=" O VAL F 67 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER F 69 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 8.075A pdb=" N SER F 82 " --> pdb=" O PHE F 171 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 66 through 70 removed outlier: 5.791A pdb=" N VAL F 67 " --> pdb=" O ALA F 79 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ALA F 79 " --> pdb=" O VAL F 67 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER F 69 " --> pdb=" O GLY F 77 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N VAL F 252 " --> pdb=" O SER F 82 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N PHE F 84 " --> pdb=" O GLU F 250 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLU F 250 " --> pdb=" O PHE F 84 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N VAL F 86 " --> pdb=" O ILE F 248 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ILE F 248 " --> pdb=" O VAL F 86 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU F 88 " --> pdb=" O ASP F 246 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP F 246 " --> pdb=" O LEU F 88 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N ASP F 255 " --> pdb=" O ASP F 272 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N ASP F 272 " --> pdb=" O ASP F 255 " (cutoff:3.500A) removed outlier: 8.117A pdb=" N GLN F 257 " --> pdb=" O THR F 270 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N THR F 270 " --> pdb=" O GLN F 257 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N HIS F 259 " --> pdb=" O THR F 268 " (cutoff:3.500A) removed outlier: 7.868A pdb=" N THR F 268 " --> pdb=" O HIS F 259 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 174 through 176 removed outlier: 6.969A pdb=" N ASN F 176 " --> pdb=" O GLY F 180 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N GLY F 180 " --> pdb=" O ASN F 176 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'G' and resid 21 through 29 removed outlier: 3.582A pdb=" N PHE G 228 " --> pdb=" O THR G 57 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N THR G 233 " --> pdb=" O ILE G 98 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE G 98 " --> pdb=" O THR G 233 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 66 through 70 removed outlier: 6.455A pdb=" N GLY G 77 " --> pdb=" O TYR G 68 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLU G 70 " --> pdb=" O LYS G 75 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N LYS G 75 " --> pdb=" O GLU G 70 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N SER G 82 " --> pdb=" O PHE G 171 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 66 through 70 removed outlier: 6.455A pdb=" N GLY G 77 " --> pdb=" O TYR G 68 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLU G 70 " --> pdb=" O LYS G 75 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N LYS G 75 " --> pdb=" O GLU G 70 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N VAL G 252 " --> pdb=" O SER G 82 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N PHE G 84 " --> pdb=" O GLU G 250 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N GLU G 250 " --> pdb=" O PHE G 84 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N VAL G 86 " --> pdb=" O ILE G 248 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N ILE G 248 " --> pdb=" O VAL G 86 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU G 88 " --> pdb=" O ASP G 246 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ASP G 246 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 7.529A pdb=" N ASP G 255 " --> pdb=" O ASP G 272 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N ASP G 272 " --> pdb=" O ASP G 255 " (cutoff:3.500A) removed outlier: 8.118A pdb=" N GLN G 257 " --> pdb=" O THR G 270 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N THR G 270 " --> pdb=" O GLN G 257 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N HIS G 259 " --> pdb=" O THR G 268 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N THR G 268 " --> pdb=" O HIS G 259 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'G' and resid 174 through 176 removed outlier: 7.085A pdb=" N ASN G 176 " --> pdb=" O GLY G 180 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLY G 180 " --> pdb=" O ASN G 176 " (cutoff:3.500A) 772 hydrogen bonds defined for protein. 2016 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: 3.18 Time building geometry restraints manager: 1.79 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: 4007 1.03 - 1.22: 6 1.22 - 1.42: 7196 1.42 - 1.61: 9479 1.61 - 1.81: 98 Bond restraints: 20786 Sorted by residual: bond pdb=" NZ LYS A 75 " pdb=" HZ3 LYS A 75 " ideal model delta sigma weight residual 0.890 0.971 -0.081 2.00e-02 2.50e+03 1.63e+01 bond pdb=" NZ LYS F 283 " pdb=" HZ3 LYS F 283 " ideal model delta sigma weight residual 0.890 0.971 -0.081 2.00e-02 2.50e+03 1.62e+01 bond pdb=" NZ LYS D 240 " pdb=" HZ3 LYS D 240 " ideal model delta sigma weight residual 0.890 0.970 -0.080 2.00e-02 2.50e+03 1.62e+01 bond pdb=" NZ LYS D 30 " pdb=" HZ1 LYS D 30 " ideal model delta sigma weight residual 0.890 0.970 -0.080 2.00e-02 2.50e+03 1.61e+01 bond pdb=" NZ LYS G 30 " pdb=" HZ1 LYS G 30 " ideal model delta sigma weight residual 0.890 0.970 -0.080 2.00e-02 2.50e+03 1.61e+01 ... (remaining 20781 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.18: 28678 1.18 - 2.35: 1094 2.35 - 3.53: 147 3.53 - 4.70: 19 4.70 - 5.88: 1 Bond angle restraints: 29939 Sorted by residual: angle pdb=" N ASN F 201 " pdb=" CA ASN F 201 " pdb=" C ASN F 201 " ideal model delta sigma weight residual 107.32 113.20 -5.88 1.65e+00 3.67e-01 1.27e+01 angle pdb=" N THR G 263 " pdb=" CA THR G 263 " pdb=" C THR G 263 " ideal model delta sigma weight residual 114.62 110.75 3.87 1.14e+00 7.69e-01 1.15e+01 angle pdb=" N THR F 263 " pdb=" CA THR F 263 " pdb=" C THR F 263 " ideal model delta sigma weight residual 113.18 108.78 4.40 1.33e+00 5.65e-01 1.09e+01 angle pdb=" N GLY E 166 " pdb=" CA GLY E 166 " pdb=" C GLY E 166 " ideal model delta sigma weight residual 110.91 115.14 -4.23 1.49e+00 4.50e-01 8.08e+00 angle pdb=" N ASN C 178 " pdb=" CA ASN C 178 " pdb=" CB ASN C 178 " ideal model delta sigma weight residual 114.27 109.65 4.62 1.64e+00 3.72e-01 7.94e+00 ... (remaining 29934 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.76: 12161 17.76 - 35.51: 613 35.51 - 53.27: 165 53.27 - 71.03: 37 71.03 - 88.78: 16 Dihedral angle restraints: 12992 sinusoidal: 6958 harmonic: 6034 Sorted by residual: dihedral pdb=" CA TYR C 65 " pdb=" C TYR C 65 " pdb=" N ARG C 66 " pdb=" CA ARG C 66 " ideal model delta harmonic sigma weight residual -180.00 -164.11 -15.89 0 5.00e+00 4.00e-02 1.01e+01 dihedral pdb=" CA PRO A 226 " pdb=" C PRO A 226 " pdb=" N ASP A 227 " pdb=" CA ASP A 227 " ideal model delta harmonic sigma weight residual 180.00 164.58 15.42 0 5.00e+00 4.00e-02 9.51e+00 dihedral pdb=" CA MET G 204 " pdb=" CB MET G 204 " pdb=" CG MET G 204 " pdb=" SD MET G 204 " ideal model delta sinusoidal sigma weight residual 60.00 119.51 -59.51 3 1.50e+01 4.44e-03 9.48e+00 ... (remaining 12989 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 1367 0.028 - 0.056: 651 0.056 - 0.084: 188 0.084 - 0.112: 169 0.112 - 0.140: 54 Chirality restraints: 2429 Sorted by residual: chirality pdb=" CA ILE A 232 " pdb=" N ILE A 232 " pdb=" C ILE A 232 " pdb=" CB ILE A 232 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.87e-01 chirality pdb=" CA ILE G 61 " pdb=" N ILE G 61 " pdb=" C ILE G 61 " pdb=" CB ILE G 61 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.59e-01 chirality pdb=" CA ILE C 61 " pdb=" N ILE C 61 " pdb=" C ILE C 61 " pdb=" CB ILE C 61 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.57e-01 ... (remaining 2426 not shown) Planarity restraints: 4914 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER C 159 " -0.029 5.00e-02 4.00e+02 4.31e-02 2.97e+00 pdb=" N PRO C 160 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO C 160 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO C 160 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER B 159 " -0.024 5.00e-02 4.00e+02 3.58e-02 2.05e+00 pdb=" N PRO B 160 " 0.062 5.00e-02 4.00e+02 pdb=" CA PRO B 160 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO B 160 " -0.020 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP F 212 " -0.020 5.00e-02 4.00e+02 3.02e-02 1.46e+00 pdb=" N PRO F 213 " 0.052 5.00e-02 4.00e+02 pdb=" CA PRO F 213 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO F 213 " -0.017 5.00e-02 4.00e+02 ... (remaining 4911 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.12: 449 2.12 - 2.74: 11777 2.74 - 3.36: 32749 3.36 - 3.98: 51082 3.98 - 4.60: 72479 Nonbonded interactions: 168536 Sorted by model distance: nonbonded pdb=" O HIS F 48 " pdb="HH12 ARG F 236 " model vdw 1.505 2.450 nonbonded pdb=" O HIS A 48 " pdb="HH12 ARG A 236 " model vdw 1.505 2.450 nonbonded pdb=" O HIS C 48 " pdb="HH12 ARG C 236 " model vdw 1.533 2.450 nonbonded pdb=" O HIS G 48 " pdb="HH12 ARG G 236 " model vdw 1.558 2.450 nonbonded pdb=" H LYS B 198 " pdb=" O ASN B 209 " model vdw 1.594 2.450 ... (remaining 168531 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: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1 through 65 or (resid 66 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or \ name NH2 or name H or name HE or name HH11 or name HH12 or name HH21 or name HH \ 22)) or resid 67 through 74 or (resid 75 and (name N or name CA or name C or nam \ e O or name CB or name CG or name CD or name CE or name NZ or name H or name HZ1 \ or name HZ2 or name HZ3)) or resid 76 through 293)) selection = chain 'B' selection = chain 'C' selection = (chain 'D' and (resid 1 through 29 or (resid 30 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ or name H or n \ ame HZ1 or name HZ2 or name HZ3)) or resid 31 through 239 or (resid 240 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name CE o \ r name NZ or name H or name HZ1 or name HZ2 or name HZ3)) or resid 241 through 2 \ 58 or (resid 259 and (name N or name CA or name C or name O or name CB or name C \ G or name ND1 or name CD2 or name CE1 or name NE2 or name H or name HE2)) or res \ id 260 through 293)) selection = (chain 'E' and (resid 1 through 34 or (resid 35 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HE2)) or resid 36 through 258 or (resid 259 and (name N or na \ me CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name \ CE1 or name NE2 or name H or name HE2)) or resid 260 through 293)) selection = (chain 'F' and (resid 1 through 34 or (resid 35 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ or name H or name HE2)) or resid 36 through 258 or (resid 259 and (name N or na \ me CA or name C or name O or name CB or name CG or name ND1 or name CD2 or name \ CE1 or name NE2 or name H or name HE2)) or resid 260 through 282 or (resid 283 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD or na \ me CE or name NZ or name H or name HZ1 or name HZ2 or name HZ3)) or resid 284 th \ rough 293)) selection = (chain 'G' and (resid 1 through 29 or (resid 30 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ or name H or n \ ame HZ1 or name HZ2 or name HZ3)) or resid 31 through 34 or (resid 35 and (name \ N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 o \ r name CE1 or name NE2 or name H or name HE2)) or resid 36 through 258 or (resid \ 259 and (name N or name CA or name C or name O or name CB or name CG or name ND \ 1 or name CD2 or name CE1 or name NE2 or name H or name HE2)) or resid 260 throu \ gh 293)) } 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 individual isotropic 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: 1.690 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: 0.170 Extract box with map and model: 0.210 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 17.030 Find NCS groups from input model: 0.380 Set up NCS constraints: 0.050 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:7.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4787 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 : 0.004 0.028 16779 Z= 0.191 Angle : 0.555 5.879 22715 Z= 0.320 Chirality : 0.044 0.140 2429 Planarity : 0.003 0.043 2933 Dihedral : 12.036 88.785 6174 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 16.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 2.48 % Allowed : 4.47 % Favored : 93.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.59 (0.18), residues: 2037 helix: -1.49 (0.67), residues: 42 sheet: -0.10 (0.14), residues: 1155 loop : -0.58 (0.21), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG E 200 TYR 0.013 0.001 TYR F 65 PHE 0.016 0.002 PHE G 171 TRP 0.013 0.001 TRP D 260 HIS 0.002 0.001 HIS B 48 Details of bonding type rmsd covalent geometry : bond 0.00416 (16779) covalent geometry : angle 0.55496 (22715) hydrogen bonds : bond 0.22728 ( 756) hydrogen bonds : angle 9.77673 ( 2016) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 544 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 499 time to evaluate : 0.656 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: A 27 THR cc_start: 0.5531 (m) cc_final: 0.5245 (t) REVERT: A 30 LYS cc_start: 0.5561 (tptm) cc_final: 0.5275 (tttp) REVERT: A 108 ASP cc_start: 0.5859 (m-30) cc_final: 0.5130 (p0) REVERT: A 136 ILE cc_start: 0.5409 (mt) cc_final: 0.4955 (pt) REVERT: A 164 LYS cc_start: 0.5581 (pttt) cc_final: 0.5067 (ptmm) REVERT: A 173 ASN cc_start: 0.6173 (p0) cc_final: 0.5792 (p0) REVERT: A 174 MET cc_start: 0.6247 (ttp) cc_final: 0.5969 (ttm) REVERT: A 177 GLN cc_start: 0.6620 (mt0) cc_final: 0.6180 (mt0) REVERT: A 191 TYR cc_start: 0.5057 (m-80) cc_final: 0.4828 (m-80) REVERT: A 200 ARG cc_start: 0.5231 (mtt90) cc_final: 0.4740 (mtp85) REVERT: A 227 ASP cc_start: 0.6010 (t0) cc_final: 0.5445 (m-30) REVERT: A 250 GLU cc_start: 0.6136 (pt0) cc_final: 0.4860 (pp20) REVERT: A 280 GLU cc_start: 0.6858 (tt0) cc_final: 0.6655 (tt0) REVERT: A 289 GLU cc_start: 0.5119 (mt-10) cc_final: 0.4763 (mt-10) REVERT: A 290 GLU cc_start: 0.5452 (pt0) cc_final: 0.5096 (pt0) REVERT: A 293 ASN cc_start: 0.5588 (p0) cc_final: 0.5257 (p0) REVERT: B 27 THR cc_start: 0.5717 (m) cc_final: 0.5324 (t) REVERT: B 87 GLN cc_start: 0.6029 (mt0) cc_final: 0.5604 (mt0) REVERT: B 89 GLN cc_start: 0.5987 (pt0) cc_final: 0.5664 (pt0) REVERT: B 111 GLU cc_start: 0.6333 (tt0) cc_final: 0.6018 (tt0) REVERT: B 136 ILE cc_start: 0.5135 (mt) cc_final: 0.4749 (pt) REVERT: B 173 ASN cc_start: 0.6233 (p0) cc_final: 0.5566 (p0) REVERT: B 177 GLN cc_start: 0.6673 (mt0) cc_final: 0.6368 (mt0) REVERT: B 200 ARG cc_start: 0.5078 (mtt180) cc_final: 0.4671 (mtp85) REVERT: B 227 ASP cc_start: 0.5976 (t0) cc_final: 0.5363 (m-30) REVERT: B 250 GLU cc_start: 0.6661 (mt-10) cc_final: 0.5653 (mm-30) REVERT: B 276 ASP cc_start: 0.4922 (m-30) cc_final: 0.4361 (m-30) REVERT: B 283 LYS cc_start: 0.4481 (mtpp) cc_final: 0.4157 (ttmm) REVERT: C 2 ASP cc_start: 0.5078 (m-30) cc_final: 0.4554 (m-30) REVERT: C 27 THR cc_start: 0.5636 (m) cc_final: 0.5340 (t) REVERT: C 34 MET cc_start: 0.5970 (mtt) cc_final: 0.5682 (mtt) REVERT: C 41 SER cc_start: 0.6996 (m) cc_final: 0.6681 (t) REVERT: C 75 LYS cc_start: 0.4407 (OUTLIER) cc_final: 0.4059 (ttpp) REVERT: C 101 TYR cc_start: 0.7104 (OUTLIER) cc_final: 0.6696 (p90) REVERT: C 111 GLU cc_start: 0.6875 (tt0) cc_final: 0.6277 (tt0) REVERT: C 136 ILE cc_start: 0.5157 (mt) cc_final: 0.4654 (pt) REVERT: C 164 LYS cc_start: 0.5210 (ttmt) cc_final: 0.4859 (mtpp) REVERT: C 173 ASN cc_start: 0.5900 (p0) cc_final: 0.5127 (p0) REVERT: C 177 GLN cc_start: 0.6714 (mt0) cc_final: 0.6328 (mt0) REVERT: C 200 ARG cc_start: 0.5627 (mtt90) cc_final: 0.5146 (mtp85) REVERT: C 214 ASN cc_start: 0.5832 (m-40) cc_final: 0.5503 (m110) REVERT: C 225 SER cc_start: 0.6300 (m) cc_final: 0.5887 (t) REVERT: C 227 ASP cc_start: 0.6193 (t0) cc_final: 0.5619 (m-30) REVERT: C 250 GLU cc_start: 0.6257 (tt0) cc_final: 0.6029 (tt0) REVERT: C 278 SER cc_start: 0.6763 (t) cc_final: 0.6469 (t) REVERT: C 280 GLU cc_start: 0.6832 (tt0) cc_final: 0.6258 (tt0) REVERT: C 290 GLU cc_start: 0.5672 (pt0) cc_final: 0.5150 (pt0) REVERT: D 2 ASP cc_start: 0.5181 (m-30) cc_final: 0.4858 (m-30) REVERT: D 14 ILE cc_start: 0.5278 (mt) cc_final: 0.5046 (mm) REVERT: D 27 THR cc_start: 0.5939 (m) cc_final: 0.5365 (t) REVERT: D 136 ILE cc_start: 0.5514 (mt) cc_final: 0.4927 (pp) REVERT: D 147 LYS cc_start: 0.6329 (ttpt) cc_final: 0.6031 (ttmm) REVERT: D 152 ASP cc_start: 0.6122 (m-30) cc_final: 0.5873 (t0) REVERT: D 164 LYS cc_start: 0.5625 (ptmt) cc_final: 0.5286 (pttt) REVERT: D 173 ASN cc_start: 0.6132 (p0) cc_final: 0.5373 (p0) REVERT: D 177 GLN cc_start: 0.6720 (mt0) cc_final: 0.6240 (mt0) REVERT: D 179 TRP cc_start: 0.4707 (t-100) cc_final: 0.4313 (m-90) REVERT: D 200 ARG cc_start: 0.5177 (mtt180) cc_final: 0.4922 (mtp85) REVERT: D 227 ASP cc_start: 0.5729 (t0) cc_final: 0.5058 (m-30) REVERT: D 250 GLU cc_start: 0.6047 (pt0) cc_final: 0.4927 (pp20) REVERT: D 277 ARG cc_start: 0.5800 (ttm170) cc_final: 0.5169 (ttt180) REVERT: D 283 LYS cc_start: 0.4522 (mttm) cc_final: 0.4319 (ttmm) REVERT: D 288 LYS cc_start: 0.4638 (mtpt) cc_final: 0.4321 (mtmt) REVERT: D 289 GLU cc_start: 0.4900 (mt-10) cc_final: 0.4657 (mt-10) REVERT: D 290 GLU cc_start: 0.5491 (pt0) cc_final: 0.4988 (pt0) REVERT: E 2 ASP cc_start: 0.5057 (m-30) cc_final: 0.4814 (m-30) REVERT: E 27 THR cc_start: 0.5341 (m) cc_final: 0.5037 (t) REVERT: E 56 ARG cc_start: 0.6099 (mtt90) cc_final: 0.5693 (mmm-85) REVERT: E 71 GLU cc_start: 0.4110 (OUTLIER) cc_final: 0.3401 (pm20) REVERT: E 141 SER cc_start: 0.5786 (t) cc_final: 0.5551 (m) REVERT: E 164 LYS cc_start: 0.5746 (OUTLIER) cc_final: 0.5407 (mtpp) REVERT: E 174 MET cc_start: 0.6471 (ttp) cc_final: 0.6198 (ttp) REVERT: E 177 GLN cc_start: 0.6614 (mt0) cc_final: 0.6352 (mt0) REVERT: E 214 ASN cc_start: 0.6300 (m-40) cc_final: 0.6006 (m110) REVERT: E 227 ASP cc_start: 0.5804 (t0) cc_final: 0.5189 (m-30) REVERT: E 250 GLU cc_start: 0.6605 (tt0) cc_final: 0.6243 (tt0) REVERT: E 268 THR cc_start: 0.4595 (OUTLIER) cc_final: 0.4285 (t) REVERT: E 276 ASP cc_start: 0.5432 (m-30) cc_final: 0.5212 (m-30) REVERT: E 289 GLU cc_start: 0.4630 (mt-10) cc_final: 0.4351 (mt-10) REVERT: E 291 MET cc_start: 0.6584 (ttt) cc_final: 0.6330 (ttt) REVERT: F 21 LYS cc_start: 0.4604 (mmmt) cc_final: 0.4210 (mtpp) REVERT: F 27 THR cc_start: 0.5879 (m) cc_final: 0.5581 (t) REVERT: F 29 ASP cc_start: 0.4550 (t0) cc_final: 0.3752 (t70) REVERT: F 46 LYS cc_start: 0.6968 (mptt) cc_final: 0.6377 (pttp) REVERT: F 56 ARG cc_start: 0.6219 (mtt90) cc_final: 0.5669 (mmm-85) REVERT: F 173 ASN cc_start: 0.5914 (p0) cc_final: 0.5418 (p0) REVERT: F 177 GLN cc_start: 0.6502 (mt0) cc_final: 0.6268 (mt0) REVERT: F 184 ARG cc_start: 0.6771 (mtm180) cc_final: 0.6568 (mtp-110) REVERT: F 227 ASP cc_start: 0.6219 (t0) cc_final: 0.5936 (m-30) REVERT: F 255 ASP cc_start: 0.5920 (t0) cc_final: 0.5706 (t70) REVERT: F 280 GLU cc_start: 0.6710 (tt0) cc_final: 0.6328 (tt0) REVERT: F 283 LYS cc_start: 0.4860 (mttt) cc_final: 0.4495 (ttmm) REVERT: F 290 GLU cc_start: 0.5983 (pt0) cc_final: 0.5734 (pt0) REVERT: F 291 MET cc_start: 0.6398 (ttt) cc_final: 0.6178 (ttp) REVERT: G 2 ASP cc_start: 0.4681 (m-30) cc_final: 0.4202 (m-30) REVERT: G 4 ASP cc_start: 0.5837 (m-30) cc_final: 0.5555 (m-30) REVERT: G 27 THR cc_start: 0.5499 (m) cc_final: 0.5245 (t) REVERT: G 67 VAL cc_start: 0.6530 (p) cc_final: 0.6239 (t) REVERT: G 87 GLN cc_start: 0.5731 (mt0) cc_final: 0.5215 (mt0) REVERT: G 121 ASN cc_start: 0.4810 (p0) cc_final: 0.4579 (p0) REVERT: G 136 ILE cc_start: 0.5280 (mt) cc_final: 0.4809 (pt) REVERT: G 148 TYR cc_start: 0.7483 (p90) cc_final: 0.7203 (p90) REVERT: G 174 MET cc_start: 0.6258 (ttp) cc_final: 0.5832 (ttm) REVERT: G 219 LEU cc_start: 0.5265 (mp) cc_final: 0.5043 (mt) REVERT: G 227 ASP cc_start: 0.6144 (t0) cc_final: 0.5436 (m-30) REVERT: G 234 MET cc_start: 0.6748 (tpt) cc_final: 0.6244 (tpp) REVERT: G 250 GLU cc_start: 0.5765 (pt0) cc_final: 0.4879 (pp20) REVERT: G 283 LYS cc_start: 0.4704 (mttt) cc_final: 0.4264 (ttmm) REVERT: G 287 GLU cc_start: 0.5675 (mt-10) cc_final: 0.5420 (mt-10) REVERT: G 289 GLU cc_start: 0.4512 (mt-10) cc_final: 0.4237 (mt-10) outliers start: 45 outliers final: 5 residues processed: 524 average time/residue: 0.7023 time to fit residues: 407.3819 Evaluate side-chains 340 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 330 time to evaluate : 0.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 101 TYR Chi-restraints excluded: chain E residue 71 GLU Chi-restraints excluded: chain E residue 164 LYS Chi-restraints excluded: chain E residue 204 MET Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 169 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 98 optimal weight: 6.9990 chunk 194 optimal weight: 3.9990 chunk 107 optimal weight: 0.9980 chunk 10 optimal weight: 0.8980 chunk 66 optimal weight: 6.9990 chunk 130 optimal weight: 2.9990 chunk 124 optimal weight: 0.8980 chunk 103 optimal weight: 0.9980 chunk 200 optimal weight: 7.9990 chunk 77 optimal weight: 5.9990 chunk 122 optimal weight: 9.9990 overall best weight: 1.3582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 32 ASN A 89 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 150 GLN A 178 ASN A 194 GLN A 209 ASN B 64 GLN B 150 GLN B 194 GLN B 209 ASN B 241 GLN C 32 ASN C 64 GLN C 139 ASN C 150 GLN C 201 ASN C 241 GLN D 87 GLN D 123 ASN D 150 GLN D 241 GLN D 244 ASN E 64 GLN E 150 GLN E 241 GLN F 32 ASN F 201 ASN F 209 ASN G 74 ASN G 150 GLN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 241 GLN G 293 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.148712 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.131770 restraints weight = 28971.327| |-----------------------------------------------------------------------------| r_work (start): 0.3468 rms_B_bonded: 1.62 r_work: 0.3354 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.3218 rms_B_bonded: 4.10 restraints_weight: 0.2500 r_work (final): 0.3218 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 0.2970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 16779 Z= 0.128 Angle : 0.474 5.232 22715 Z= 0.263 Chirality : 0.045 0.145 2429 Planarity : 0.003 0.040 2933 Dihedral : 5.405 72.256 2240 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 14.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.92 % Allowed : 11.80 % Favored : 84.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.21 (0.18), residues: 2037 helix: -0.65 (0.79), residues: 42 sheet: 0.58 (0.14), residues: 1134 loop : -0.32 (0.22), residues: 861 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 56 TYR 0.014 0.001 TYR E 65 PHE 0.009 0.001 PHE D 42 TRP 0.012 0.001 TRP A 167 HIS 0.006 0.001 HIS D 259 Details of bonding type rmsd covalent geometry : bond 0.00284 (16779) covalent geometry : angle 0.47357 (22715) hydrogen bonds : bond 0.03302 ( 756) hydrogen bonds : angle 5.88972 ( 2016) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 413 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 342 time to evaluate : 0.740 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 30 LYS cc_start: 0.7994 (tptm) cc_final: 0.7710 (tttp) REVERT: A 56 ARG cc_start: 0.8412 (mtt-85) cc_final: 0.8173 (mtp85) REVERT: A 108 ASP cc_start: 0.7410 (m-30) cc_final: 0.7102 (p0) REVERT: A 113 MET cc_start: 0.8215 (OUTLIER) cc_final: 0.8008 (ttm) REVERT: A 136 ILE cc_start: 0.7253 (mt) cc_final: 0.6962 (pt) REVERT: A 191 TYR cc_start: 0.8344 (m-80) cc_final: 0.8109 (m-80) REVERT: A 289 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7571 (mt-10) REVERT: A 290 GLU cc_start: 0.7697 (pt0) cc_final: 0.7426 (pt0) REVERT: A 293 ASN cc_start: 0.7647 (p0) cc_final: 0.7391 (p0) REVERT: B 101 TYR cc_start: 0.9187 (OUTLIER) cc_final: 0.8203 (p90) REVERT: B 188 ASN cc_start: 0.8286 (t0) cc_final: 0.7948 (t0) REVERT: B 203 SER cc_start: 0.6448 (t) cc_final: 0.6059 (p) REVERT: B 227 ASP cc_start: 0.6788 (t0) cc_final: 0.6583 (m-30) REVERT: B 270 THR cc_start: 0.8577 (OUTLIER) cc_final: 0.8303 (p) REVERT: C 94 GLU cc_start: 0.6845 (OUTLIER) cc_final: 0.6401 (mp0) REVERT: C 101 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8880 (p90) REVERT: C 121 ASN cc_start: 0.7640 (p0) cc_final: 0.7385 (p0) REVERT: C 136 ILE cc_start: 0.7123 (mt) cc_final: 0.6708 (pt) REVERT: C 290 GLU cc_start: 0.7787 (pt0) cc_final: 0.7348 (pt0) REVERT: C 293 ASN cc_start: 0.7630 (p0) cc_final: 0.7406 (p0) REVERT: D 113 MET cc_start: 0.8601 (OUTLIER) cc_final: 0.8399 (ttm) REVERT: D 227 ASP cc_start: 0.6991 (t0) cc_final: 0.6749 (m-30) REVERT: D 250 GLU cc_start: 0.8214 (pt0) cc_final: 0.7946 (pp20) REVERT: D 257 GLN cc_start: 0.8587 (mt0) cc_final: 0.8339 (mt0) REVERT: D 288 LYS cc_start: 0.7883 (mtpt) cc_final: 0.7623 (mtmt) REVERT: D 289 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7412 (mt-10) REVERT: D 290 GLU cc_start: 0.7755 (pt0) cc_final: 0.7437 (pt0) REVERT: E 56 ARG cc_start: 0.8341 (mtt90) cc_final: 0.8018 (mmm-85) REVERT: E 71 GLU cc_start: 0.5333 (OUTLIER) cc_final: 0.5064 (mp0) REVERT: E 94 GLU cc_start: 0.6790 (OUTLIER) cc_final: 0.6350 (mp0) REVERT: E 136 ILE cc_start: 0.7548 (mt) cc_final: 0.7329 (tp) REVERT: E 289 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7271 (mt-10) REVERT: F 46 LYS cc_start: 0.7856 (mptt) cc_final: 0.7553 (mtmm) REVERT: F 56 ARG cc_start: 0.8412 (mtt90) cc_final: 0.8095 (mmm-85) REVERT: F 173 ASN cc_start: 0.8573 (p0) cc_final: 0.8325 (p0) REVERT: F 289 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7597 (mt-10) REVERT: G 68 TYR cc_start: 0.8412 (p90) cc_final: 0.8172 (p90) REVERT: G 121 ASN cc_start: 0.7757 (p0) cc_final: 0.7302 (p0) REVERT: G 136 ILE cc_start: 0.7415 (mt) cc_final: 0.7179 (pt) REVERT: G 148 TYR cc_start: 0.8949 (p90) cc_final: 0.8684 (p90) REVERT: G 174 MET cc_start: 0.8152 (ttp) cc_final: 0.7869 (ttm) REVERT: G 188 ASN cc_start: 0.8285 (t0) cc_final: 0.8081 (t0) REVERT: G 227 ASP cc_start: 0.6918 (t0) cc_final: 0.6646 (m-30) REVERT: G 239 SER cc_start: 0.6762 (t) cc_final: 0.6465 (p) REVERT: G 283 LYS cc_start: 0.7651 (mttt) cc_final: 0.7432 (ttmm) REVERT: G 289 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7347 (mt-10) outliers start: 71 outliers final: 32 residues processed: 385 average time/residue: 0.7946 time to fit residues: 335.8074 Evaluate side-chains 313 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 273 time to evaluate : 0.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 113 MET Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 101 TYR Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 270 THR Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 101 TYR Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 195 LEU Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 113 MET Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 66 ARG Chi-restraints excluded: chain E residue 71 GLU Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 204 MET Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 201 ASN Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 263 THR Chi-restraints excluded: chain G residue 266 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 127 optimal weight: 5.9990 chunk 45 optimal weight: 0.4980 chunk 23 optimal weight: 8.9990 chunk 139 optimal weight: 7.9990 chunk 10 optimal weight: 0.8980 chunk 173 optimal weight: 7.9990 chunk 192 optimal weight: 3.9990 chunk 79 optimal weight: 3.9990 chunk 183 optimal weight: 6.9990 chunk 128 optimal weight: 10.0000 chunk 199 optimal weight: 6.9990 overall best weight: 3.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 201 ASN D 177 GLN D 293 ASN E 194 GLN F 87 GLN F 177 GLN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 194 GLN G 209 ASN G 293 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.141836 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.122821 restraints weight = 28689.391| |-----------------------------------------------------------------------------| r_work (start): 0.3353 rms_B_bonded: 1.82 r_work: 0.3240 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3100 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.3100 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.4392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.029 16779 Z= 0.223 Angle : 0.554 5.868 22715 Z= 0.303 Chirality : 0.047 0.166 2429 Planarity : 0.004 0.037 2933 Dihedral : 5.408 67.879 2230 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 13.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 5.74 % Allowed : 14.23 % Favored : 80.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.50 (0.18), residues: 2037 helix: -1.23 (0.67), residues: 42 sheet: 0.98 (0.14), residues: 1127 loop : -0.41 (0.22), residues: 868 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG E 253 TYR 0.017 0.002 TYR F 65 PHE 0.016 0.002 PHE A 42 TRP 0.017 0.002 TRP F 260 HIS 0.007 0.002 HIS C 144 Details of bonding type rmsd covalent geometry : bond 0.00527 (16779) covalent geometry : angle 0.55360 (22715) hydrogen bonds : bond 0.03802 ( 756) hydrogen bonds : angle 5.80839 ( 2016) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 397 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 293 time to evaluate : 0.704 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 46 LYS cc_start: 0.7995 (mmtp) cc_final: 0.7522 (mtmm) REVERT: A 108 ASP cc_start: 0.7603 (m-30) cc_final: 0.7287 (p0) REVERT: A 113 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8173 (ttm) REVERT: A 136 ILE cc_start: 0.7428 (mt) cc_final: 0.7074 (pt) REVERT: A 174 MET cc_start: 0.8373 (ttp) cc_final: 0.8155 (ttp) REVERT: A 191 TYR cc_start: 0.8511 (m-80) cc_final: 0.8263 (m-80) REVERT: A 289 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7729 (mt-10) REVERT: A 290 GLU cc_start: 0.7960 (pt0) cc_final: 0.7430 (tt0) REVERT: B 46 LYS cc_start: 0.8055 (mmtp) cc_final: 0.7768 (pttp) REVERT: B 89 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8374 (pt0) REVERT: B 214 ASN cc_start: 0.7735 (m-40) cc_final: 0.7514 (m110) REVERT: B 289 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7847 (mt-10) REVERT: C 46 LYS cc_start: 0.7923 (mptt) cc_final: 0.7546 (mtmm) REVERT: C 94 GLU cc_start: 0.6900 (OUTLIER) cc_final: 0.6435 (mp0) REVERT: C 121 ASN cc_start: 0.7729 (p0) cc_final: 0.7408 (p0) REVERT: C 136 ILE cc_start: 0.7377 (OUTLIER) cc_final: 0.6895 (pt) REVERT: C 239 SER cc_start: 0.7663 (t) cc_final: 0.7441 (p) REVERT: C 290 GLU cc_start: 0.7967 (pt0) cc_final: 0.7393 (tt0) REVERT: D 14 ILE cc_start: 0.8234 (OUTLIER) cc_final: 0.8001 (mp) REVERT: D 111 GLU cc_start: 0.8007 (tt0) cc_final: 0.7791 (tt0) REVERT: D 154 LYS cc_start: 0.8251 (mttt) cc_final: 0.7898 (mtpp) REVERT: D 186 SER cc_start: 0.8083 (t) cc_final: 0.7877 (m) REVERT: D 227 ASP cc_start: 0.7022 (t0) cc_final: 0.6679 (m-30) REVERT: D 257 GLN cc_start: 0.8680 (mt0) cc_final: 0.8442 (mt0) REVERT: D 288 LYS cc_start: 0.8055 (mtpt) cc_final: 0.7629 (mtmm) REVERT: D 289 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7624 (mt-10) REVERT: D 290 GLU cc_start: 0.8139 (pt0) cc_final: 0.7591 (pt0) REVERT: E 56 ARG cc_start: 0.8445 (mtt90) cc_final: 0.8094 (mmm-85) REVERT: E 71 GLU cc_start: 0.5666 (OUTLIER) cc_final: 0.5013 (mp0) REVERT: E 94 GLU cc_start: 0.7109 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: E 136 ILE cc_start: 0.7511 (mt) cc_final: 0.7153 (pp) REVERT: E 242 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.7063 (mt0) REVERT: E 287 GLU cc_start: 0.8045 (mt-10) cc_final: 0.7762 (mm-30) REVERT: E 289 GLU cc_start: 0.8140 (mt-10) cc_final: 0.7640 (mt-10) REVERT: E 290 GLU cc_start: 0.7907 (tt0) cc_final: 0.7647 (tt0) REVERT: F 29 ASP cc_start: 0.8063 (t0) cc_final: 0.7740 (t70) REVERT: F 32 ASN cc_start: 0.8177 (m110) cc_final: 0.7927 (m110) REVERT: F 46 LYS cc_start: 0.8061 (mptt) cc_final: 0.7635 (mtmm) REVERT: F 56 ARG cc_start: 0.8413 (mtt90) cc_final: 0.8034 (mmm-85) REVERT: F 121 ASN cc_start: 0.7981 (p0) cc_final: 0.7719 (p0) REVERT: F 186 SER cc_start: 0.8119 (t) cc_final: 0.7898 (m) REVERT: F 289 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7778 (mt-10) REVERT: F 290 GLU cc_start: 0.7837 (pt0) cc_final: 0.7546 (pt0) REVERT: G 66 ARG cc_start: 0.8204 (ptm-80) cc_final: 0.7854 (ptt-90) REVERT: G 174 MET cc_start: 0.8395 (ttp) cc_final: 0.8014 (ttm) REVERT: G 188 ASN cc_start: 0.8114 (t0) cc_final: 0.7911 (t0) REVERT: G 227 ASP cc_start: 0.6962 (t0) cc_final: 0.6612 (m-30) REVERT: G 237 LYS cc_start: 0.7296 (mtpt) cc_final: 0.6826 (mppt) REVERT: G 283 LYS cc_start: 0.7774 (mttt) cc_final: 0.7454 (ttmm) REVERT: G 289 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7802 (mt-10) outliers start: 104 outliers final: 52 residues processed: 356 average time/residue: 0.7719 time to fit residues: 302.9249 Evaluate side-chains 329 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 269 time to evaluate : 0.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 113 MET Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 197 MET Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 195 LEU Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 12 THR Chi-restraints excluded: chain E residue 66 ARG Chi-restraints excluded: chain E residue 71 GLU Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 242 GLN Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 252 VAL Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 60 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 197 MET Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 74 optimal weight: 4.9990 chunk 158 optimal weight: 8.9990 chunk 14 optimal weight: 1.9990 chunk 90 optimal weight: 0.7980 chunk 11 optimal weight: 2.9990 chunk 141 optimal weight: 7.9990 chunk 69 optimal weight: 7.9990 chunk 44 optimal weight: 6.9990 chunk 160 optimal weight: 8.9990 chunk 23 optimal weight: 4.9990 chunk 121 optimal weight: 6.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 93 ASN B 123 ASN B 194 GLN C 177 GLN D 93 ASN D 177 GLN D 209 ASN F 177 GLN F 201 ASN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3558 r_free = 0.3558 target = 0.140189 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.123125 restraints weight = 29795.199| |-----------------------------------------------------------------------------| r_work (start): 0.3341 rms_B_bonded: 1.67 r_work: 0.3232 rms_B_bonded: 2.25 restraints_weight: 0.5000 r_work: 0.3098 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3098 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.4875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 16779 Z= 0.220 Angle : 0.533 6.015 22715 Z= 0.293 Chirality : 0.047 0.159 2429 Planarity : 0.004 0.039 2933 Dihedral : 5.127 62.220 2225 Min Nonbonded Distance : 2.356 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 5.52 % Allowed : 16.22 % Favored : 78.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.58 (0.18), residues: 2037 helix: -1.06 (0.73), residues: 42 sheet: 1.10 (0.14), residues: 1120 loop : -0.48 (0.22), residues: 875 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG E 253 TYR 0.015 0.002 TYR E 65 PHE 0.014 0.002 PHE A 42 TRP 0.013 0.001 TRP C 260 HIS 0.005 0.002 HIS D 259 Details of bonding type rmsd covalent geometry : bond 0.00517 (16779) covalent geometry : angle 0.53328 (22715) hydrogen bonds : bond 0.03505 ( 756) hydrogen bonds : angle 5.62768 ( 2016) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 392 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 292 time to evaluate : 0.480 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.7942 (mmtp) cc_final: 0.7617 (ptmt) REVERT: A 75 LYS cc_start: 0.7872 (ptpp) cc_final: 0.7447 (ptmm) REVERT: A 113 MET cc_start: 0.8565 (OUTLIER) cc_final: 0.8327 (ttm) REVERT: A 136 ILE cc_start: 0.7565 (mt) cc_final: 0.7265 (pt) REVERT: A 174 MET cc_start: 0.8528 (ttp) cc_final: 0.8319 (ttp) REVERT: A 191 TYR cc_start: 0.8467 (m-80) cc_final: 0.8262 (m-80) REVERT: A 237 LYS cc_start: 0.7147 (mmpt) cc_final: 0.6819 (mppt) REVERT: A 289 GLU cc_start: 0.8226 (mt-10) cc_final: 0.7753 (mt-10) REVERT: B 24 ASP cc_start: 0.7920 (m-30) cc_final: 0.7601 (m-30) REVERT: B 46 LYS cc_start: 0.8022 (mmtp) cc_final: 0.7777 (pttp) REVERT: B 75 LYS cc_start: 0.7729 (ptpp) cc_final: 0.7524 (ptpp) REVERT: B 89 GLN cc_start: 0.8660 (OUTLIER) cc_final: 0.8290 (pt0) REVERT: B 108 ASP cc_start: 0.7534 (m-30) cc_final: 0.7247 (p0) REVERT: B 237 LYS cc_start: 0.6957 (mtpp) cc_final: 0.6727 (mppt) REVERT: B 289 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7886 (mt-10) REVERT: C 46 LYS cc_start: 0.7922 (mptt) cc_final: 0.7575 (mtmm) REVERT: C 94 GLU cc_start: 0.7066 (OUTLIER) cc_final: 0.6795 (mp0) REVERT: C 108 ASP cc_start: 0.7773 (m-30) cc_final: 0.7497 (t0) REVERT: C 121 ASN cc_start: 0.7721 (p0) cc_final: 0.7411 (p0) REVERT: C 136 ILE cc_start: 0.7466 (OUTLIER) cc_final: 0.7043 (pt) REVERT: C 237 LYS cc_start: 0.6941 (mmmt) cc_final: 0.6672 (ptpp) REVERT: C 290 GLU cc_start: 0.7871 (pt0) cc_final: 0.7401 (tt0) REVERT: D 108 ASP cc_start: 0.7685 (m-30) cc_final: 0.7367 (m-30) REVERT: D 111 GLU cc_start: 0.8288 (tt0) cc_final: 0.8048 (tt0) REVERT: D 154 LYS cc_start: 0.8328 (mttt) cc_final: 0.8004 (mtpp) REVERT: D 227 ASP cc_start: 0.7056 (t0) cc_final: 0.6683 (m-30) REVERT: D 257 GLN cc_start: 0.8714 (mt0) cc_final: 0.8493 (mt0) REVERT: D 289 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7519 (mt-10) REVERT: E 46 LYS cc_start: 0.7791 (mptt) cc_final: 0.7482 (mtmm) REVERT: E 56 ARG cc_start: 0.8473 (mtt90) cc_final: 0.8134 (mmm-85) REVERT: E 94 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6949 (mp0) REVERT: E 136 ILE cc_start: 0.7572 (mt) cc_final: 0.7256 (pp) REVERT: E 242 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.7150 (mt0) REVERT: E 289 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7735 (mt-10) REVERT: E 290 GLU cc_start: 0.8114 (tt0) cc_final: 0.7869 (tt0) REVERT: F 46 LYS cc_start: 0.7985 (mptt) cc_final: 0.7778 (pttp) REVERT: F 56 ARG cc_start: 0.8430 (mtt90) cc_final: 0.8067 (mmm-85) REVERT: F 94 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6780 (mp0) REVERT: F 205 LYS cc_start: 0.7600 (mtmm) cc_final: 0.7171 (mtmm) REVERT: F 277 ARG cc_start: 0.8161 (mtp85) cc_final: 0.7957 (ttt-90) REVERT: F 289 GLU cc_start: 0.8225 (mt-10) cc_final: 0.7893 (mt-10) REVERT: G 46 LYS cc_start: 0.8001 (mmtm) cc_final: 0.7709 (pttm) REVERT: G 66 ARG cc_start: 0.8150 (ptm-80) cc_final: 0.7941 (ptt-90) REVERT: G 174 MET cc_start: 0.8554 (ttp) cc_final: 0.8166 (ttm) REVERT: G 227 ASP cc_start: 0.7034 (t0) cc_final: 0.6688 (m-30) REVERT: G 237 LYS cc_start: 0.7332 (mtpt) cc_final: 0.6883 (mppt) REVERT: G 283 LYS cc_start: 0.7852 (mttt) cc_final: 0.7524 (ttmm) REVERT: G 289 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7863 (mt-10) outliers start: 100 outliers final: 64 residues processed: 360 average time/residue: 0.7352 time to fit residues: 290.8485 Evaluate side-chains 345 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 274 time to evaluate : 0.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 113 MET Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 195 LEU Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 12 THR Chi-restraints excluded: chain E residue 66 ARG Chi-restraints excluded: chain E residue 74 ASN Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 242 GLN Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 145 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 250 GLU Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 145 THR Chi-restraints excluded: chain G residue 152 ASP Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 197 MET Chi-restraints excluded: chain G residue 201 ASN Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 44 optimal weight: 6.9990 chunk 109 optimal weight: 4.9990 chunk 110 optimal weight: 0.6980 chunk 93 optimal weight: 5.9990 chunk 45 optimal weight: 0.9990 chunk 171 optimal weight: 1.9990 chunk 48 optimal weight: 6.9990 chunk 25 optimal weight: 7.9990 chunk 121 optimal weight: 5.9990 chunk 80 optimal weight: 1.9990 chunk 46 optimal weight: 2.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 177 GLN D 93 ASN D 177 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 32 ASN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.141747 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3368 r_free = 0.3368 target = 0.124840 restraints weight = 29483.490| |-----------------------------------------------------------------------------| r_work (start): 0.3363 rms_B_bonded: 1.67 r_work: 0.3253 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.3120 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.5043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 16779 Z= 0.135 Angle : 0.445 5.623 22715 Z= 0.247 Chirality : 0.044 0.144 2429 Planarity : 0.003 0.036 2933 Dihedral : 4.432 52.199 2222 Min Nonbonded Distance : 2.379 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 5.35 % Allowed : 16.82 % Favored : 77.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.73 (0.18), residues: 2037 helix: -0.92 (0.75), residues: 42 sheet: 1.10 (0.14), residues: 1141 loop : -0.24 (0.22), residues: 854 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 281 TYR 0.014 0.001 TYR E 65 PHE 0.009 0.001 PHE A 42 TRP 0.011 0.001 TRP G 167 HIS 0.004 0.001 HIS D 259 Details of bonding type rmsd covalent geometry : bond 0.00311 (16779) covalent geometry : angle 0.44543 (22715) hydrogen bonds : bond 0.02984 ( 756) hydrogen bonds : angle 5.26765 ( 2016) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 381 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 284 time to evaluate : 0.698 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 30 LYS cc_start: 0.8337 (tptm) cc_final: 0.7885 (tttp) REVERT: A 46 LYS cc_start: 0.7873 (mmtp) cc_final: 0.7594 (ptmt) REVERT: A 56 ARG cc_start: 0.8404 (mtt-85) cc_final: 0.8203 (mtp85) REVERT: A 75 LYS cc_start: 0.7893 (ptpp) cc_final: 0.7410 (ptmm) REVERT: A 121 ASN cc_start: 0.7696 (OUTLIER) cc_final: 0.7257 (p0) REVERT: A 136 ILE cc_start: 0.7583 (OUTLIER) cc_final: 0.7283 (pt) REVERT: A 174 MET cc_start: 0.8461 (ttp) cc_final: 0.8229 (ttp) REVERT: A 289 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7694 (mt-10) REVERT: B 46 LYS cc_start: 0.7972 (mmtp) cc_final: 0.7716 (pttp) REVERT: B 89 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8257 (pt0) REVERT: B 108 ASP cc_start: 0.7493 (m-30) cc_final: 0.7223 (p0) REVERT: B 237 LYS cc_start: 0.6941 (mtpp) cc_final: 0.6712 (mppt) REVERT: B 289 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7837 (mt-10) REVERT: C 46 LYS cc_start: 0.7931 (mptt) cc_final: 0.7597 (mtmm) REVERT: C 94 GLU cc_start: 0.7003 (OUTLIER) cc_final: 0.6798 (mp0) REVERT: C 108 ASP cc_start: 0.7679 (m-30) cc_final: 0.7397 (t0) REVERT: C 113 MET cc_start: 0.8578 (ttm) cc_final: 0.8198 (mtp) REVERT: C 121 ASN cc_start: 0.7620 (p0) cc_final: 0.7281 (p0) REVERT: C 136 ILE cc_start: 0.7424 (mt) cc_final: 0.7151 (pt) REVERT: C 227 ASP cc_start: 0.6403 (OUTLIER) cc_final: 0.6156 (m-30) REVERT: D 14 ILE cc_start: 0.8252 (OUTLIER) cc_final: 0.8020 (mp) REVERT: D 108 ASP cc_start: 0.7709 (m-30) cc_final: 0.7394 (m-30) REVERT: D 154 LYS cc_start: 0.8312 (mttt) cc_final: 0.8012 (mtpp) REVERT: D 227 ASP cc_start: 0.6997 (t0) cc_final: 0.6628 (m-30) REVERT: D 288 LYS cc_start: 0.8148 (mtmt) cc_final: 0.7716 (mtmm) REVERT: D 289 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7503 (mt-10) REVERT: D 290 GLU cc_start: 0.8100 (pt0) cc_final: 0.7546 (pt0) REVERT: E 46 LYS cc_start: 0.7851 (mptt) cc_final: 0.7520 (mtmm) REVERT: E 56 ARG cc_start: 0.8454 (mtt90) cc_final: 0.8079 (mmm-85) REVERT: E 94 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6897 (mp0) REVERT: E 136 ILE cc_start: 0.7555 (mt) cc_final: 0.7238 (pp) REVERT: E 289 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7662 (mt-10) REVERT: E 290 GLU cc_start: 0.7996 (tt0) cc_final: 0.7746 (tt0) REVERT: F 46 LYS cc_start: 0.7944 (mptt) cc_final: 0.7727 (pttp) REVERT: F 56 ARG cc_start: 0.8426 (mtt90) cc_final: 0.8049 (mmm-85) REVERT: F 94 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6626 (mp0) REVERT: F 121 ASN cc_start: 0.7776 (p0) cc_final: 0.7528 (p0) REVERT: F 204 MET cc_start: 0.7954 (OUTLIER) cc_final: 0.7066 (pmm) REVERT: F 205 LYS cc_start: 0.7621 (mtmm) cc_final: 0.7164 (mtmm) REVERT: F 289 GLU cc_start: 0.8211 (mt-10) cc_final: 0.7879 (mt-10) REVERT: F 290 GLU cc_start: 0.7948 (pt0) cc_final: 0.7428 (tt0) REVERT: G 46 LYS cc_start: 0.7988 (mmtm) cc_final: 0.7674 (pttm) REVERT: G 56 ARG cc_start: 0.8460 (mtt-85) cc_final: 0.8200 (mtt90) REVERT: G 174 MET cc_start: 0.8504 (ttp) cc_final: 0.8128 (ttm) REVERT: G 227 ASP cc_start: 0.6874 (t0) cc_final: 0.6560 (m-30) REVERT: G 237 LYS cc_start: 0.7249 (mtpt) cc_final: 0.6792 (mppt) REVERT: G 283 LYS cc_start: 0.7847 (mttt) cc_final: 0.7511 (ttmm) REVERT: G 289 GLU cc_start: 0.8253 (mt-10) cc_final: 0.7838 (mt-10) outliers start: 97 outliers final: 64 residues processed: 343 average time/residue: 0.7788 time to fit residues: 292.9190 Evaluate side-chains 350 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 277 time to evaluate : 0.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 SER Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 121 ASN Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 179 TRP Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 116 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 227 ASP Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 201 ASN Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 12 THR Chi-restraints excluded: chain E residue 66 ARG Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 145 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 204 MET Chi-restraints excluded: chain F residue 227 ASP Chi-restraints excluded: chain F residue 250 GLU Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 201 ASN Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 107 optimal weight: 9.9990 chunk 71 optimal weight: 10.0000 chunk 156 optimal weight: 10.0000 chunk 169 optimal weight: 8.9990 chunk 189 optimal weight: 7.9990 chunk 145 optimal weight: 2.9990 chunk 143 optimal weight: 1.9990 chunk 170 optimal weight: 5.9990 chunk 28 optimal weight: 0.0970 chunk 153 optimal weight: 0.9980 chunk 102 optimal weight: 8.9990 overall best weight: 2.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 194 GLN ** B 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN D 93 ASN D 150 GLN D 177 GLN E 177 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 177 GLN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3566 r_free = 0.3566 target = 0.140891 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.124129 restraints weight = 29440.712| |-----------------------------------------------------------------------------| r_work (start): 0.3351 rms_B_bonded: 1.64 r_work: 0.3243 rms_B_bonded: 2.22 restraints_weight: 0.5000 r_work: 0.3112 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.3112 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7964 moved from start: 0.5208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 16779 Z= 0.178 Angle : 0.482 5.418 22715 Z= 0.265 Chirality : 0.045 0.156 2429 Planarity : 0.003 0.039 2933 Dihedral : 4.514 56.659 2222 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 14.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 5.07 % Allowed : 17.71 % Favored : 77.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.73 (0.18), residues: 2037 helix: -0.74 (0.79), residues: 42 sheet: 1.20 (0.15), residues: 1092 loop : -0.32 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 200 TYR 0.015 0.002 TYR F 65 PHE 0.011 0.002 PHE E 42 TRP 0.011 0.001 TRP G 167 HIS 0.004 0.001 HIS D 259 Details of bonding type rmsd covalent geometry : bond 0.00417 (16779) covalent geometry : angle 0.48183 (22715) hydrogen bonds : bond 0.03156 ( 756) hydrogen bonds : angle 5.34063 ( 2016) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 371 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 279 time to evaluate : 0.639 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8351 (tptm) cc_final: 0.7901 (tttp) REVERT: A 46 LYS cc_start: 0.7914 (mmtp) cc_final: 0.7612 (ptmt) REVERT: A 56 ARG cc_start: 0.8385 (mtt-85) cc_final: 0.8173 (mtp85) REVERT: A 75 LYS cc_start: 0.7935 (ptpp) cc_final: 0.7453 (ptmm) REVERT: A 121 ASN cc_start: 0.7710 (p0) cc_final: 0.7255 (p0) REVERT: A 136 ILE cc_start: 0.7626 (OUTLIER) cc_final: 0.7363 (pt) REVERT: A 174 MET cc_start: 0.8482 (ttp) cc_final: 0.8258 (ttp) REVERT: A 237 LYS cc_start: 0.7168 (mmpt) cc_final: 0.6858 (mppt) REVERT: A 289 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7770 (mt-10) REVERT: B 46 LYS cc_start: 0.7951 (mmtp) cc_final: 0.7681 (pttp) REVERT: B 89 GLN cc_start: 0.8660 (OUTLIER) cc_final: 0.8310 (pt0) REVERT: B 108 ASP cc_start: 0.7538 (m-30) cc_final: 0.7275 (p0) REVERT: B 237 LYS cc_start: 0.6993 (mtpp) cc_final: 0.6777 (mppt) REVERT: B 289 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7865 (mt-10) REVERT: C 46 LYS cc_start: 0.7879 (mptt) cc_final: 0.7552 (mtmm) REVERT: C 94 GLU cc_start: 0.7107 (OUTLIER) cc_final: 0.6876 (mp0) REVERT: C 108 ASP cc_start: 0.7795 (m-30) cc_final: 0.7495 (t0) REVERT: C 121 ASN cc_start: 0.7603 (p0) cc_final: 0.7290 (p0) REVERT: C 136 ILE cc_start: 0.7490 (OUTLIER) cc_final: 0.7182 (pt) REVERT: C 227 ASP cc_start: 0.6454 (OUTLIER) cc_final: 0.6207 (m-30) REVERT: C 237 LYS cc_start: 0.6913 (mmmt) cc_final: 0.6698 (ptpp) REVERT: D 108 ASP cc_start: 0.7717 (m-30) cc_final: 0.7392 (m-30) REVERT: D 154 LYS cc_start: 0.8294 (mttt) cc_final: 0.8014 (mtpp) REVERT: D 227 ASP cc_start: 0.7071 (t0) cc_final: 0.6656 (m-30) REVERT: D 289 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7542 (mt-10) REVERT: E 46 LYS cc_start: 0.7813 (mptt) cc_final: 0.7537 (mtmm) REVERT: E 56 ARG cc_start: 0.8467 (mtt90) cc_final: 0.8100 (mmm-85) REVERT: E 94 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.6936 (mp0) REVERT: E 289 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7740 (mt-10) REVERT: E 290 GLU cc_start: 0.8070 (tt0) cc_final: 0.7833 (tt0) REVERT: F 56 ARG cc_start: 0.8431 (mtt90) cc_final: 0.8064 (mmm-85) REVERT: F 94 GLU cc_start: 0.7177 (OUTLIER) cc_final: 0.6661 (mp0) REVERT: F 121 ASN cc_start: 0.7773 (p0) cc_final: 0.7527 (p0) REVERT: F 205 LYS cc_start: 0.7649 (mtmm) cc_final: 0.7183 (mtmm) REVERT: F 289 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7902 (mt-10) REVERT: G 46 LYS cc_start: 0.7956 (mmtm) cc_final: 0.7664 (pttm) REVERT: G 174 MET cc_start: 0.8509 (ttp) cc_final: 0.8103 (ttm) REVERT: G 227 ASP cc_start: 0.6965 (t0) cc_final: 0.6646 (m-30) REVERT: G 237 LYS cc_start: 0.7294 (mtpt) cc_final: 0.6870 (mppt) REVERT: G 283 LYS cc_start: 0.7854 (mttt) cc_final: 0.7531 (ttmm) REVERT: G 289 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7927 (mt-10) outliers start: 92 outliers final: 65 residues processed: 340 average time/residue: 0.7870 time to fit residues: 293.8850 Evaluate side-chains 340 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 268 time to evaluate : 0.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 SER Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 116 LEU Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 227 ASP Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 66 ARG Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 74 ASN Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 145 THR Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 204 MET Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 5 optimal weight: 5.9990 chunk 201 optimal weight: 6.9990 chunk 26 optimal weight: 3.9990 chunk 158 optimal weight: 10.0000 chunk 127 optimal weight: 5.9990 chunk 114 optimal weight: 6.9990 chunk 67 optimal weight: 0.9990 chunk 48 optimal weight: 6.9990 chunk 160 optimal weight: 0.8980 chunk 91 optimal weight: 2.9990 chunk 126 optimal weight: 5.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN D 93 ASN D 177 GLN E 177 GLN E 209 ASN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 177 GLN G 32 ASN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.139582 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.122793 restraints weight = 29483.412| |-----------------------------------------------------------------------------| r_work (start): 0.3348 rms_B_bonded: 1.63 r_work: 0.3241 rms_B_bonded: 2.21 restraints_weight: 0.5000 r_work: 0.3109 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.3109 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7979 moved from start: 0.5361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.032 16779 Z= 0.211 Angle : 0.512 6.624 22715 Z= 0.281 Chirality : 0.046 0.160 2429 Planarity : 0.003 0.043 2933 Dihedral : 4.609 54.167 2222 Min Nonbonded Distance : 2.400 Molprobity Statistics. All-atom Clashscore : 14.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 5.41 % Allowed : 17.93 % Favored : 76.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.66 (0.18), residues: 2037 helix: -0.81 (0.79), residues: 42 sheet: 1.17 (0.15), residues: 1092 loop : -0.40 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 56 TYR 0.016 0.002 TYR E 65 PHE 0.013 0.002 PHE A 42 TRP 0.011 0.001 TRP C 260 HIS 0.005 0.001 HIS A 259 Details of bonding type rmsd covalent geometry : bond 0.00497 (16779) covalent geometry : angle 0.51246 (22715) hydrogen bonds : bond 0.03345 ( 756) hydrogen bonds : angle 5.44053 ( 2016) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 386 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 288 time to evaluate : 0.821 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8394 (tptm) cc_final: 0.7935 (tttp) REVERT: A 46 LYS cc_start: 0.7891 (mmtp) cc_final: 0.7598 (ptmt) REVERT: A 56 ARG cc_start: 0.8396 (mtt-85) cc_final: 0.8154 (mtp85) REVERT: A 75 LYS cc_start: 0.7972 (ptpp) cc_final: 0.7515 (ptmm) REVERT: A 237 LYS cc_start: 0.7174 (mmpt) cc_final: 0.6819 (mppt) REVERT: A 289 GLU cc_start: 0.8300 (mt-10) cc_final: 0.7816 (mt-10) REVERT: B 24 ASP cc_start: 0.7871 (m-30) cc_final: 0.7585 (m-30) REVERT: B 46 LYS cc_start: 0.7995 (mmtp) cc_final: 0.7687 (pttp) REVERT: B 89 GLN cc_start: 0.8681 (OUTLIER) cc_final: 0.8339 (pt0) REVERT: B 108 ASP cc_start: 0.7489 (m-30) cc_final: 0.7257 (p0) REVERT: B 205 LYS cc_start: 0.7486 (mttt) cc_final: 0.6906 (tttm) REVERT: B 289 GLU cc_start: 0.8141 (mt-10) cc_final: 0.7897 (mt-10) REVERT: C 46 LYS cc_start: 0.7898 (mptt) cc_final: 0.7607 (mtmm) REVERT: C 94 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6916 (mp0) REVERT: C 108 ASP cc_start: 0.7783 (m-30) cc_final: 0.7489 (t0) REVERT: C 113 MET cc_start: 0.8675 (ttm) cc_final: 0.8270 (mtp) REVERT: C 121 ASN cc_start: 0.7641 (p0) cc_final: 0.7304 (p0) REVERT: C 136 ILE cc_start: 0.7420 (OUTLIER) cc_final: 0.7103 (pt) REVERT: C 237 LYS cc_start: 0.6925 (mmmt) cc_final: 0.6719 (ptpp) REVERT: D 108 ASP cc_start: 0.7667 (m-30) cc_final: 0.7319 (m-30) REVERT: D 136 ILE cc_start: 0.7710 (mt) cc_final: 0.7424 (pp) REVERT: D 154 LYS cc_start: 0.8313 (mttt) cc_final: 0.8044 (mtpp) REVERT: D 205 LYS cc_start: 0.7406 (mtmm) cc_final: 0.6814 (tttm) REVERT: D 227 ASP cc_start: 0.7066 (t0) cc_final: 0.6694 (m-30) REVERT: D 289 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7615 (mt-10) REVERT: E 46 LYS cc_start: 0.7895 (mptt) cc_final: 0.7522 (ptmm) REVERT: E 56 ARG cc_start: 0.8479 (mtt90) cc_final: 0.8146 (mmm-85) REVERT: E 75 LYS cc_start: 0.8109 (OUTLIER) cc_final: 0.7899 (ttmm) REVERT: E 94 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6896 (mp0) REVERT: E 227 ASP cc_start: 0.6567 (OUTLIER) cc_final: 0.6343 (m-30) REVERT: E 289 GLU cc_start: 0.8239 (mt-10) cc_final: 0.7733 (mt-10) REVERT: E 290 GLU cc_start: 0.8150 (tt0) cc_final: 0.7907 (tt0) REVERT: F 56 ARG cc_start: 0.8442 (mtt90) cc_final: 0.8070 (mmm-85) REVERT: F 94 GLU cc_start: 0.7130 (OUTLIER) cc_final: 0.6654 (mp0) REVERT: F 205 LYS cc_start: 0.7669 (mtmm) cc_final: 0.7196 (mtmm) REVERT: F 289 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7887 (mt-10) REVERT: G 46 LYS cc_start: 0.7933 (mmtm) cc_final: 0.7653 (pttm) REVERT: G 75 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7361 (ttpp) REVERT: G 174 MET cc_start: 0.8406 (ttp) cc_final: 0.8009 (ttm) REVERT: G 205 LYS cc_start: 0.7756 (mtmt) cc_final: 0.7080 (tttm) REVERT: G 227 ASP cc_start: 0.6995 (t0) cc_final: 0.6676 (m-30) REVERT: G 237 LYS cc_start: 0.7383 (mtpt) cc_final: 0.6924 (mppt) REVERT: G 283 LYS cc_start: 0.7854 (mttt) cc_final: 0.7541 (ttmt) REVERT: G 289 GLU cc_start: 0.8386 (mt-10) cc_final: 0.8019 (mt-10) outliers start: 98 outliers final: 68 residues processed: 353 average time/residue: 0.8763 time to fit residues: 339.3890 Evaluate side-chains 356 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 280 time to evaluate : 0.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 SER Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 154 LYS Chi-restraints excluded: chain B residue 161 THR Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 94 GLU Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 116 LEU Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 75 LYS Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 227 ASP Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 204 MET Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 179 TRP Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 157 optimal weight: 9.9990 chunk 32 optimal weight: 6.9990 chunk 40 optimal weight: 5.9990 chunk 118 optimal weight: 5.9990 chunk 52 optimal weight: 6.9990 chunk 161 optimal weight: 3.9990 chunk 95 optimal weight: 2.9990 chunk 60 optimal weight: 4.9990 chunk 202 optimal weight: 6.9990 chunk 23 optimal weight: 6.9990 chunk 73 optimal weight: 6.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN C 178 ASN D 177 GLN E 177 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 177 GLN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.138127 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.121615 restraints weight = 29453.500| |-----------------------------------------------------------------------------| r_work (start): 0.3319 rms_B_bonded: 1.59 r_work: 0.3212 rms_B_bonded: 2.16 restraints_weight: 0.5000 r_work: 0.3083 rms_B_bonded: 3.76 restraints_weight: 0.2500 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8020 moved from start: 0.5535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.043 16779 Z= 0.328 Angle : 0.623 7.163 22715 Z= 0.338 Chirality : 0.050 0.177 2429 Planarity : 0.004 0.050 2933 Dihedral : 5.002 45.001 2222 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.52 % Favored : 95.48 % Rotamer: Outliers : 5.41 % Allowed : 18.31 % Favored : 76.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.35 (0.18), residues: 2037 helix: -0.79 (0.80), residues: 42 sheet: 0.97 (0.14), residues: 1106 loop : -0.66 (0.21), residues: 889 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG C 56 TYR 0.018 0.002 TYR F 65 PHE 0.018 0.003 PHE E 42 TRP 0.015 0.002 TRP C 260 HIS 0.007 0.002 HIS A 259 Details of bonding type rmsd covalent geometry : bond 0.00781 (16779) covalent geometry : angle 0.62308 (22715) hydrogen bonds : bond 0.03947 ( 756) hydrogen bonds : angle 5.82895 ( 2016) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 393 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 295 time to evaluate : 0.635 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8433 (tptm) cc_final: 0.7988 (tttp) REVERT: A 46 LYS cc_start: 0.7962 (mmtp) cc_final: 0.7625 (ptmt) REVERT: A 75 LYS cc_start: 0.8018 (ptpp) cc_final: 0.7548 (ptmm) REVERT: A 237 LYS cc_start: 0.7200 (mmpt) cc_final: 0.6831 (mppt) REVERT: A 289 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7871 (mt-10) REVERT: A 290 GLU cc_start: 0.8197 (pt0) cc_final: 0.7921 (pt0) REVERT: B 46 LYS cc_start: 0.7983 (mmtp) cc_final: 0.7733 (pttp) REVERT: B 89 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8372 (pt0) REVERT: B 108 ASP cc_start: 0.7554 (m-30) cc_final: 0.7259 (p0) REVERT: B 111 GLU cc_start: 0.8153 (tt0) cc_final: 0.7951 (tm-30) REVERT: B 205 LYS cc_start: 0.7514 (mttt) cc_final: 0.6915 (tttm) REVERT: B 289 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7910 (mt-10) REVERT: C 46 LYS cc_start: 0.7955 (mptt) cc_final: 0.7698 (pttp) REVERT: C 113 MET cc_start: 0.8635 (ttm) cc_final: 0.8126 (mtp) REVERT: C 121 ASN cc_start: 0.7875 (p0) cc_final: 0.7552 (p0) REVERT: C 136 ILE cc_start: 0.7466 (OUTLIER) cc_final: 0.7191 (pt) REVERT: C 237 LYS cc_start: 0.7106 (mmmt) cc_final: 0.6894 (ptpt) REVERT: C 290 GLU cc_start: 0.7779 (pt0) cc_final: 0.7412 (tt0) REVERT: D 24 ASP cc_start: 0.7966 (m-30) cc_final: 0.7615 (m-30) REVERT: D 108 ASP cc_start: 0.7733 (m-30) cc_final: 0.7389 (m-30) REVERT: D 111 GLU cc_start: 0.8345 (OUTLIER) cc_final: 0.8004 (tt0) REVERT: D 136 ILE cc_start: 0.7735 (mt) cc_final: 0.7492 (pp) REVERT: D 154 LYS cc_start: 0.8339 (mttt) cc_final: 0.8055 (mtpp) REVERT: D 205 LYS cc_start: 0.7486 (mtmm) cc_final: 0.6838 (tttm) REVERT: D 227 ASP cc_start: 0.7076 (t0) cc_final: 0.6770 (m-30) REVERT: D 237 LYS cc_start: 0.7309 (mmtt) cc_final: 0.7009 (mmpt) REVERT: D 239 SER cc_start: 0.7668 (m) cc_final: 0.7451 (p) REVERT: D 289 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7662 (mt-10) REVERT: D 290 GLU cc_start: 0.8130 (pt0) cc_final: 0.7665 (pt0) REVERT: E 24 ASP cc_start: 0.7931 (m-30) cc_final: 0.7698 (m-30) REVERT: E 46 LYS cc_start: 0.7927 (mptt) cc_final: 0.7525 (ptmm) REVERT: E 56 ARG cc_start: 0.8497 (mtt90) cc_final: 0.8181 (mmm-85) REVERT: E 75 LYS cc_start: 0.8098 (OUTLIER) cc_final: 0.7869 (ttmm) REVERT: E 94 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6963 (mp0) REVERT: E 227 ASP cc_start: 0.6814 (OUTLIER) cc_final: 0.6580 (m-30) REVERT: E 289 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7783 (mt-10) REVERT: F 56 ARG cc_start: 0.8453 (mtt90) cc_final: 0.8094 (mmm-85) REVERT: F 94 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6863 (mp0) REVERT: F 205 LYS cc_start: 0.7720 (mtmm) cc_final: 0.7235 (mtmm) REVERT: F 289 GLU cc_start: 0.8318 (mt-10) cc_final: 0.8010 (mt-10) REVERT: G 46 LYS cc_start: 0.7928 (mmtm) cc_final: 0.7699 (pttp) REVERT: G 75 LYS cc_start: 0.8065 (OUTLIER) cc_final: 0.7501 (ttpp) REVERT: G 174 MET cc_start: 0.8533 (ttp) cc_final: 0.8132 (ttm) REVERT: G 205 LYS cc_start: 0.7766 (mtmt) cc_final: 0.7043 (tttm) REVERT: G 227 ASP cc_start: 0.7022 (t0) cc_final: 0.6736 (m-30) REVERT: G 237 LYS cc_start: 0.7510 (mtpt) cc_final: 0.7028 (mppt) REVERT: G 283 LYS cc_start: 0.7835 (mttt) cc_final: 0.7551 (ttmt) REVERT: G 289 GLU cc_start: 0.8370 (mt-10) cc_final: 0.8011 (mt-10) outliers start: 98 outliers final: 68 residues processed: 357 average time/residue: 0.8664 time to fit residues: 338.4310 Evaluate side-chains 360 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 284 time to evaluate : 0.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 SER Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 161 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 250 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 12 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 154 LYS Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 12 THR Chi-restraints excluded: chain C residue 95 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 116 LEU Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 12 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 111 GLU Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 152 ASP Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 75 LYS Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 152 ASP Chi-restraints excluded: chain E residue 161 THR Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 227 ASP Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 94 GLU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 204 MET Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 179 TRP Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 192 optimal weight: 0.9990 chunk 115 optimal weight: 0.9990 chunk 113 optimal weight: 6.9990 chunk 136 optimal weight: 8.9990 chunk 9 optimal weight: 0.4980 chunk 146 optimal weight: 10.0000 chunk 37 optimal weight: 4.9990 chunk 191 optimal weight: 0.7980 chunk 61 optimal weight: 5.9990 chunk 66 optimal weight: 2.9990 chunk 154 optimal weight: 0.9980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 177 GLN D 177 GLN E 177 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.141841 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.125308 restraints weight = 29229.487| |-----------------------------------------------------------------------------| r_work (start): 0.3369 rms_B_bonded: 1.60 r_work: 0.3265 rms_B_bonded: 2.16 restraints_weight: 0.5000 r_work: 0.3134 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.3134 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 0.5536 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 16779 Z= 0.093 Angle : 0.417 7.817 22715 Z= 0.232 Chirality : 0.043 0.134 2429 Planarity : 0.003 0.043 2933 Dihedral : 4.177 39.263 2222 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 15.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 3.03 % Allowed : 20.96 % Favored : 76.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.66 (0.18), residues: 2037 helix: -0.69 (0.82), residues: 42 sheet: 1.13 (0.15), residues: 1092 loop : -0.34 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 281 TYR 0.013 0.001 TYR G 65 PHE 0.006 0.001 PHE C 42 TRP 0.011 0.001 TRP G 167 HIS 0.003 0.001 HIS D 259 Details of bonding type rmsd covalent geometry : bond 0.00207 (16779) covalent geometry : angle 0.41654 (22715) hydrogen bonds : bond 0.02745 ( 756) hydrogen bonds : angle 5.09040 ( 2016) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 348 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 293 time to evaluate : 0.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8287 (tptm) cc_final: 0.7875 (tttp) REVERT: A 46 LYS cc_start: 0.7912 (mmtp) cc_final: 0.7545 (ptmt) REVERT: A 56 ARG cc_start: 0.8388 (mtt-85) cc_final: 0.8149 (mtp85) REVERT: A 75 LYS cc_start: 0.7946 (ptpp) cc_final: 0.7475 (ptmm) REVERT: A 89 GLN cc_start: 0.8954 (tt0) cc_final: 0.8737 (tt0) REVERT: A 237 LYS cc_start: 0.7036 (mmpt) cc_final: 0.6733 (mppt) REVERT: A 289 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7751 (mt-10) REVERT: A 290 GLU cc_start: 0.8131 (pt0) cc_final: 0.7838 (pt0) REVERT: B 46 LYS cc_start: 0.7879 (mmtp) cc_final: 0.7581 (ptmt) REVERT: B 89 GLN cc_start: 0.8629 (OUTLIER) cc_final: 0.8295 (pt0) REVERT: B 108 ASP cc_start: 0.7438 (m-30) cc_final: 0.7185 (p0) REVERT: B 205 LYS cc_start: 0.7482 (mttt) cc_final: 0.6845 (tttm) REVERT: B 289 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7848 (mt-10) REVERT: C 46 LYS cc_start: 0.7892 (mptt) cc_final: 0.7667 (pttp) REVERT: C 108 ASP cc_start: 0.7702 (m-30) cc_final: 0.7352 (t0) REVERT: C 121 ASN cc_start: 0.7612 (p0) cc_final: 0.7337 (p0) REVERT: C 136 ILE cc_start: 0.7426 (mt) cc_final: 0.7111 (pt) REVERT: C 237 LYS cc_start: 0.6828 (mmmt) cc_final: 0.6594 (ptpt) REVERT: C 290 GLU cc_start: 0.7728 (pt0) cc_final: 0.7351 (tt0) REVERT: D 108 ASP cc_start: 0.7646 (m-30) cc_final: 0.7359 (p0) REVERT: D 136 ILE cc_start: 0.7704 (mt) cc_final: 0.7332 (pp) REVERT: D 154 LYS cc_start: 0.8279 (mttt) cc_final: 0.8015 (mtpp) REVERT: D 227 ASP cc_start: 0.6906 (t0) cc_final: 0.6558 (m-30) REVERT: D 289 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7491 (mt-10) REVERT: E 46 LYS cc_start: 0.7855 (mptt) cc_final: 0.7454 (ptmm) REVERT: E 56 ARG cc_start: 0.8466 (mtt90) cc_final: 0.8071 (mmm-85) REVERT: E 289 GLU cc_start: 0.8199 (mt-10) cc_final: 0.7690 (mt-10) REVERT: E 290 GLU cc_start: 0.8199 (tt0) cc_final: 0.7938 (tt0) REVERT: F 56 ARG cc_start: 0.8426 (mtt90) cc_final: 0.8024 (mmm-85) REVERT: F 117 THR cc_start: 0.8671 (t) cc_final: 0.8456 (m) REVERT: F 121 ASN cc_start: 0.7866 (p0) cc_final: 0.7606 (p0) REVERT: F 205 LYS cc_start: 0.7626 (mtmm) cc_final: 0.7155 (mtmm) REVERT: F 289 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7814 (mt-10) REVERT: G 46 LYS cc_start: 0.7919 (mmtm) cc_final: 0.7646 (pttp) REVERT: G 56 ARG cc_start: 0.8462 (mtt-85) cc_final: 0.8198 (mtt90) REVERT: G 75 LYS cc_start: 0.7870 (ttmm) cc_final: 0.7295 (ttpp) REVERT: G 174 MET cc_start: 0.8282 (ttp) cc_final: 0.7996 (ttp) REVERT: G 205 LYS cc_start: 0.7736 (mtmt) cc_final: 0.7022 (tttm) REVERT: G 227 ASP cc_start: 0.6895 (t0) cc_final: 0.6543 (m-30) REVERT: G 237 LYS cc_start: 0.7297 (mtpt) cc_final: 0.6808 (mppt) REVERT: G 250 GLU cc_start: 0.8078 (OUTLIER) cc_final: 0.7425 (pp20) REVERT: G 283 LYS cc_start: 0.7766 (mttt) cc_final: 0.7480 (ttmm) REVERT: G 289 GLU cc_start: 0.8329 (mt-10) cc_final: 0.7962 (mt-10) outliers start: 55 outliers final: 41 residues processed: 329 average time/residue: 0.7991 time to fit residues: 288.2128 Evaluate side-chains 321 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 278 time to evaluate : 0.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 154 LYS Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 145 THR Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 145 THR Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 113 optimal weight: 6.9990 chunk 130 optimal weight: 6.9990 chunk 15 optimal weight: 4.9990 chunk 132 optimal weight: 5.9990 chunk 181 optimal weight: 9.9990 chunk 4 optimal weight: 5.9990 chunk 170 optimal weight: 6.9990 chunk 61 optimal weight: 3.9990 chunk 82 optimal weight: 5.9990 chunk 80 optimal weight: 4.9990 chunk 134 optimal weight: 4.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 150 GLN C 177 GLN D 177 GLN E 177 GLN E 241 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 177 GLN ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.137639 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.121147 restraints weight = 29475.195| |-----------------------------------------------------------------------------| r_work (start): 0.3332 rms_B_bonded: 1.58 r_work: 0.3224 rms_B_bonded: 2.17 restraints_weight: 0.5000 r_work: 0.3094 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.3094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8024 moved from start: 0.5633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.041 16779 Z= 0.340 Angle : 0.628 8.107 22715 Z= 0.340 Chirality : 0.050 0.181 2429 Planarity : 0.004 0.049 2933 Dihedral : 4.947 44.000 2222 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 14.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 3.42 % Allowed : 21.18 % Favored : 75.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.34 (0.18), residues: 2037 helix: -0.84 (0.79), residues: 42 sheet: 0.97 (0.15), residues: 1106 loop : -0.66 (0.21), residues: 889 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG B 253 TYR 0.018 0.002 TYR F 65 PHE 0.018 0.003 PHE E 42 TRP 0.016 0.002 TRP C 260 HIS 0.006 0.002 HIS A 259 Details of bonding type rmsd covalent geometry : bond 0.00808 (16779) covalent geometry : angle 0.62782 (22715) hydrogen bonds : bond 0.03928 ( 756) hydrogen bonds : angle 5.74485 ( 2016) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4074 Ramachandran restraints generated. 2037 Oldfield, 0 Emsley, 2037 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Residue ALA 1 is missing expected H atoms. Skipping. Residue ILE 5 is missing expected H atoms. Skipping. Residue ILE 7 is missing expected H atoms. Skipping. Residue THR 9 is missing expected H atoms. Skipping. Residue THR 11 is missing expected H atoms. Skipping. Residue THR 12 is missing expected H atoms. Skipping. Residue ILE 14 is missing expected H atoms. Skipping. Residue THR 18 is missing expected H atoms. Skipping. Residue THR 19 is missing expected H atoms. Skipping. Residue VAL 20 is missing expected H atoms. Skipping. Residue THR 22 is missing expected H atoms. Skipping. Residue LEU 25 is missing expected H atoms. Skipping. Residue VAL 26 is missing expected H atoms. Skipping. Residue THR 27 is missing expected H atoms. Skipping. Residue MET 34 is missing expected H atoms. Skipping. Residue VAL 38 is missing expected H atoms. Skipping. Residue ILE 43 is missing expected H atoms. Skipping. Residue LEU 52 is missing expected H atoms. Skipping. Residue LEU 53 is missing expected H atoms. Skipping. Residue VAL 54 is missing expected H atoms. Skipping. Residue ILE 55 is missing expected H atoms. Skipping. Residue THR 57 is missing expected H atoms. Skipping. Residue THR 60 is missing expected H atoms. Skipping. Residue ILE 61 is missing expected H atoms. Skipping. Residue ALA 62 is missing expected H atoms. Skipping. Residue VAL 67 is missing expected H atoms. Skipping. Residue ALA 73 is missing expected H atoms. Skipping. Residue LEU 78 is missing expected H atoms. Skipping. Residue ALA 79 is missing expected H atoms. Skipping. Residue ALA 83 is missing expected H atoms. Skipping. Residue VAL 86 is missing expected H atoms. Skipping. Residue LEU 88 is missing expected H atoms. Skipping. Residue LEU 90 is missing expected H atoms. Skipping. Residue VAL 95 is missing expected H atoms. Skipping. Residue ALA 96 is missing expected H atoms. Skipping. Residue ILE 98 is missing expected H atoms. Skipping. Residue ILE 107 is missing expected H atoms. Skipping. Residue THR 109 is missing expected H atoms. Skipping. Residue MET 113 is missing expected H atoms. Skipping. Residue THR 115 is missing expected H atoms. Skipping. Residue LEU 116 is missing expected H atoms. Skipping. Residue THR 117 is missing expected H atoms. Skipping. Residue VAL 124 is missing expected H atoms. Skipping. Residue THR 125 is missing expected H atoms. Skipping. Residue THR 129 is missing expected H atoms. Skipping. Residue ILE 132 is missing expected H atoms. Skipping. Residue LEU 135 is missing expected H atoms. Skipping. Residue ILE 136 is missing expected H atoms. Skipping. Residue ALA 138 is missing expected H atoms. Skipping. Residue VAL 140 is missing expected H atoms. Skipping. Residue ILE 142 is missing expected H atoms. Skipping. Residue THR 145 is missing expected H atoms. Skipping. Residue LEU 146 is missing expected H atoms. Skipping. Residue VAL 149 is missing expected H atoms. Skipping. Residue THR 155 is missing expected H atoms. Skipping. Residue ILE 156 is missing expected H atoms. Skipping. Residue LEU 157 is missing expected H atoms. Skipping. Residue THR 161 is missing expected H atoms. Skipping. Residue VAL 165 is missing expected H atoms. Skipping. Residue VAL 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue MET 174 is missing expected H atoms. Skipping. Residue VAL 175 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 195 is missing expected H atoms. Skipping. Residue MET 197 is missing expected H atoms. Skipping. Residue THR 199 is missing expected H atoms. Skipping. Residue MET 204 is missing expected H atoms. Skipping. Residue ALA 206 is missing expected H atoms. Skipping. Residue ALA 207 is missing expected H atoms. Skipping. Residue LEU 211 is missing expected H atoms. Skipping. Residue ALA 216 is missing expected H atoms. Skipping. Residue LEU 219 is missing expected H atoms. Skipping. Residue LEU 220 is missing expected H atoms. Skipping. Residue ALA 229 is missing expected H atoms. Skipping. Residue THR 230 is missing expected H atoms. Skipping. Residue VAL 231 is missing expected H atoms. Skipping. Residue ILE 232 is missing expected H atoms. Skipping. Residue THR 233 is missing expected H atoms. Skipping. Residue MET 234 is missing expected H atoms. Skipping. Residue ALA 238 is missing expected H atoms. Skipping. Residue THR 243 is missing expected H atoms. Skipping. Residue ILE 245 is missing expected H atoms. Skipping. Residue VAL 247 is missing expected H atoms. Skipping. Residue ILE 248 is missing expected H atoms. Skipping. Residue VAL 252 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue THR 261 is missing expected H atoms. Skipping. Residue THR 263 is missing expected H atoms. Skipping. Residue THR 268 is missing expected H atoms. Skipping. Residue THR 270 is missing expected H atoms. Skipping. Residue THR 275 is missing expected H atoms. Skipping. Residue ILE 284 is missing expected H atoms. Skipping. Residue MET 291 is missing expected H atoms. Skipping. Residue THR 292 is missing expected H atoms. Skipping. Evaluate side-chains 352 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 290 time to evaluate : 0.676 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LYS cc_start: 0.8426 (tptm) cc_final: 0.8033 (tttp) REVERT: A 46 LYS cc_start: 0.7949 (mmtp) cc_final: 0.7610 (ptmt) REVERT: A 75 LYS cc_start: 0.8060 (ptpp) cc_final: 0.7568 (ptmm) REVERT: A 237 LYS cc_start: 0.7160 (mmpt) cc_final: 0.6810 (mppt) REVERT: A 289 GLU cc_start: 0.8331 (mt-10) cc_final: 0.7856 (mt-10) REVERT: A 290 GLU cc_start: 0.8253 (pt0) cc_final: 0.7972 (pt0) REVERT: B 46 LYS cc_start: 0.8002 (mmtp) cc_final: 0.7671 (pttp) REVERT: B 89 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8366 (pt0) REVERT: B 108 ASP cc_start: 0.7625 (m-30) cc_final: 0.7339 (p0) REVERT: B 111 GLU cc_start: 0.8167 (tt0) cc_final: 0.7948 (tm-30) REVERT: B 205 LYS cc_start: 0.7537 (mttt) cc_final: 0.6915 (tttm) REVERT: B 289 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7906 (mt-10) REVERT: C 46 LYS cc_start: 0.7958 (mptt) cc_final: 0.7697 (pttp) REVERT: C 108 ASP cc_start: 0.7827 (m-30) cc_final: 0.7343 (p0) REVERT: C 113 MET cc_start: 0.8652 (ttm) cc_final: 0.8391 (mtp) REVERT: C 121 ASN cc_start: 0.7744 (p0) cc_final: 0.7412 (p0) REVERT: C 136 ILE cc_start: 0.7510 (mt) cc_final: 0.7167 (pt) REVERT: C 237 LYS cc_start: 0.7123 (mmmt) cc_final: 0.6882 (ptpt) REVERT: D 24 ASP cc_start: 0.7989 (m-30) cc_final: 0.7656 (m-30) REVERT: D 108 ASP cc_start: 0.7808 (m-30) cc_final: 0.7462 (m-30) REVERT: D 111 GLU cc_start: 0.8367 (OUTLIER) cc_final: 0.7941 (tt0) REVERT: D 136 ILE cc_start: 0.7714 (mt) cc_final: 0.7455 (pp) REVERT: D 154 LYS cc_start: 0.8332 (mttt) cc_final: 0.8052 (mtpp) REVERT: D 205 LYS cc_start: 0.7574 (mtmm) cc_final: 0.6925 (tttm) REVERT: D 227 ASP cc_start: 0.7102 (t0) cc_final: 0.6773 (m-30) REVERT: D 237 LYS cc_start: 0.7297 (mmtt) cc_final: 0.6970 (mppt) REVERT: D 239 SER cc_start: 0.7681 (m) cc_final: 0.7479 (p) REVERT: D 289 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7680 (mt-10) REVERT: D 290 GLU cc_start: 0.8167 (pt0) cc_final: 0.7788 (pt0) REVERT: E 24 ASP cc_start: 0.7876 (m-30) cc_final: 0.7587 (m-30) REVERT: E 46 LYS cc_start: 0.7912 (mptt) cc_final: 0.7495 (ptmm) REVERT: E 56 ARG cc_start: 0.8496 (mtt90) cc_final: 0.8175 (mmm-85) REVERT: E 94 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6853 (mp0) REVERT: E 179 TRP cc_start: 0.7856 (OUTLIER) cc_final: 0.7626 (m100) REVERT: E 227 ASP cc_start: 0.6825 (OUTLIER) cc_final: 0.6595 (m-30) REVERT: E 289 GLU cc_start: 0.8366 (mt-10) cc_final: 0.7846 (mt-10) REVERT: E 290 GLU cc_start: 0.8266 (tt0) cc_final: 0.7986 (tt0) REVERT: F 56 ARG cc_start: 0.8465 (mtt90) cc_final: 0.8139 (mmm-85) REVERT: F 205 LYS cc_start: 0.7758 (mtmm) cc_final: 0.7249 (mtmm) REVERT: F 289 GLU cc_start: 0.8270 (mt-10) cc_final: 0.7938 (mt-10) REVERT: G 46 LYS cc_start: 0.7952 (mmtm) cc_final: 0.7685 (pttp) REVERT: G 75 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7500 (ttpp) REVERT: G 174 MET cc_start: 0.8555 (ttp) cc_final: 0.8163 (ttm) REVERT: G 205 LYS cc_start: 0.7749 (mtmt) cc_final: 0.7025 (tttm) REVERT: G 227 ASP cc_start: 0.7000 (t0) cc_final: 0.6728 (m-30) REVERT: G 237 LYS cc_start: 0.7464 (mtpt) cc_final: 0.6976 (mppt) REVERT: G 283 LYS cc_start: 0.7864 (mttt) cc_final: 0.7556 (ttmt) REVERT: G 289 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8005 (mt-10) outliers start: 62 outliers final: 48 residues processed: 333 average time/residue: 0.8198 time to fit residues: 298.2456 Evaluate side-chains 334 residues out of total 1813 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 280 time to evaluate : 0.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 99 SER Chi-restraints excluded: chain A residue 109 THR Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 203 SER Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain B residue 89 GLN Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 109 THR Chi-restraints excluded: chain B residue 154 LYS Chi-restraints excluded: chain B residue 161 THR Chi-restraints excluded: chain B residue 221 SER Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 116 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 218 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 263 THR Chi-restraints excluded: chain D residue 76 SER Chi-restraints excluded: chain D residue 95 VAL Chi-restraints excluded: chain D residue 111 GLU Chi-restraints excluded: chain D residue 115 THR Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 161 THR Chi-restraints excluded: chain D residue 203 SER Chi-restraints excluded: chain D residue 250 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain E residue 94 GLU Chi-restraints excluded: chain E residue 109 THR Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 179 TRP Chi-restraints excluded: chain E residue 218 SER Chi-restraints excluded: chain E residue 227 ASP Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 THR Chi-restraints excluded: chain F residue 99 SER Chi-restraints excluded: chain F residue 152 ASP Chi-restraints excluded: chain F residue 203 SER Chi-restraints excluded: chain F residue 263 THR Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 94 GLU Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 117 THR Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 161 THR Chi-restraints excluded: chain G residue 169 VAL Chi-restraints excluded: chain G residue 203 SER Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 263 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 203 random chunks: chunk 33 optimal weight: 4.9990 chunk 176 optimal weight: 6.9990 chunk 183 optimal weight: 2.9990 chunk 18 optimal weight: 2.9990 chunk 20 optimal weight: 3.9990 chunk 144 optimal weight: 4.9990 chunk 109 optimal weight: 0.9990 chunk 98 optimal weight: 4.9990 chunk 172 optimal weight: 5.9990 chunk 49 optimal weight: 0.8980 chunk 84 optimal weight: 6.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 150 GLN C 177 GLN D 177 GLN ** E 259 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.139453 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.122665 restraints weight = 29339.418| |-----------------------------------------------------------------------------| r_work (start): 0.3358 rms_B_bonded: 1.63 r_work: 0.3247 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.3113 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.3113 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.5626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 16779 Z= 0.175 Angle : 0.487 8.436 22715 Z= 0.268 Chirality : 0.045 0.152 2429 Planarity : 0.004 0.047 2933 Dihedral : 4.544 42.003 2222 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 14.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 3.36 % Allowed : 21.13 % Favored : 75.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.44 (0.18), residues: 2037 helix: -0.80 (0.81), residues: 42 sheet: 1.02 (0.15), residues: 1092 loop : -0.56 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG G 281 TYR 0.015 0.002 TYR E 65 PHE 0.011 0.002 PHE E 42 TRP 0.013 0.001 TRP G 167 HIS 0.004 0.001 HIS A 259 Details of bonding type rmsd covalent geometry : bond 0.00409 (16779) covalent geometry : angle 0.48662 (22715) hydrogen bonds : bond 0.03235 ( 756) hydrogen bonds : angle 5.37544 ( 2016) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6933.36 seconds wall clock time: 118 minutes 38.04 seconds (7118.04 seconds total)