Starting phenix.real_space_refine on Mon Jun 23 12:31:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.cif Found real_map, /net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.map" model { file = "/net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6qym_4679/06_2025/6qym_4679.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.062 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: 4 Type Number sf(0) Gaussians S 84 5.16 5 C 17148 2.51 5 N 4512 2.21 5 O 5136 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 26880 Number of models: 1 Model: "" Number of chains: 1 Chain: "0b" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Restraints were copied for chains: 0c, 0a, 0f, 0g, 0d, 0e, 0j, 0k, 0h, 0i, 0l Time building chain proxies: 11.51, per 1000 atoms: 0.43 Number of scatterers: 26880 At special positions: 0 Unit cell: (150.96, 150.96, 107.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 84 16.00 O 5136 8.00 N 4512 7.00 C 17148 6.00 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: 7.21 Conformation dependent library (CDL) restraints added in 3.7 seconds 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6480 Finding SS restraints... Secondary structure from input PDB file: 108 helices and 48 sheets defined 50.4% alpha, 14.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.25 Creating SS restraints... Processing helix chain '0a' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0a 22 " --> pdb=" O GLN0a 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0a 25 " --> pdb=" O ASN0a 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0a 26 " --> pdb=" O ARG0a 22 " (cutoff:3.500A) Processing helix chain '0a' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0a 56 " --> pdb=" O PHE0a 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0a 58 " --> pdb=" O GLU0a 54 " (cutoff:3.500A) Processing helix chain '0a' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0a 135 " --> pdb=" O THR0a 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0a 136 " --> pdb=" O PRO0a 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0a 137 " --> pdb=" O THR0a 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0a 140 " --> pdb=" O LEU0a 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0a 142 " --> pdb=" O ALA0a 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0a 143 " --> pdb=" O ALA0a 139 " (cutoff:3.500A) Processing helix chain '0a' and resid 164 through 166 No H-bonds generated for 'chain '0a' and resid 164 through 166' Processing helix chain '0a' and resid 167 through 180 Processing helix chain '0a' and resid 192 through 194 No H-bonds generated for 'chain '0a' and resid 192 through 194' Processing helix chain '0a' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0a 211 " --> pdb=" O VAL0a 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0a 212 " --> pdb=" O ASP0a 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0a 213 " --> pdb=" O LYS0a 209 " (cutoff:3.500A) Processing helix chain '0a' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0a 251 " --> pdb=" O ASP0a 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0a 256 " --> pdb=" O SER0a 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0a 257 " --> pdb=" O SER0a 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0a 258 " --> pdb=" O GLY0a 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0a 259 " --> pdb=" O THR0a 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0a 260 " --> pdb=" O VAL0a 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0a 264 " --> pdb=" O SER0a 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0a 267 " --> pdb=" O GLU0a 263 " (cutoff:3.500A) Processing helix chain '0a' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0a 295 " --> pdb=" O GLU0a 291 " (cutoff:3.500A) Processing helix chain '0b' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0b 22 " --> pdb=" O GLN0b 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0b 25 " --> pdb=" O ASN0b 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0b 26 " --> pdb=" O ARG0b 22 " (cutoff:3.500A) Processing helix chain '0b' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0b 56 " --> pdb=" O PHE0b 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0b 58 " --> pdb=" O GLU0b 54 " (cutoff:3.500A) Processing helix chain '0b' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0b 135 " --> pdb=" O THR0b 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0b 136 " --> pdb=" O PRO0b 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0b 137 " --> pdb=" O THR0b 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0b 140 " --> pdb=" O LEU0b 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0b 142 " --> pdb=" O ALA0b 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0b 143 " --> pdb=" O ALA0b 139 " (cutoff:3.500A) Processing helix chain '0b' and resid 164 through 166 No H-bonds generated for 'chain '0b' and resid 164 through 166' Processing helix chain '0b' and resid 167 through 180 Processing helix chain '0b' and resid 192 through 194 No H-bonds generated for 'chain '0b' and resid 192 through 194' Processing helix chain '0b' and resid 206 through 226 removed outlier: 3.626A pdb=" N ASN0b 211 " --> pdb=" O VAL0b 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0b 212 " --> pdb=" O ASP0b 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0b 213 " --> pdb=" O LYS0b 209 " (cutoff:3.500A) Processing helix chain '0b' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0b 251 " --> pdb=" O ASP0b 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0b 256 " --> pdb=" O SER0b 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0b 257 " --> pdb=" O SER0b 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0b 258 " --> pdb=" O GLY0b 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0b 259 " --> pdb=" O THR0b 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0b 260 " --> pdb=" O VAL0b 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0b 264 " --> pdb=" O SER0b 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0b 267 " --> pdb=" O GLU0b 263 " (cutoff:3.500A) Processing helix chain '0b' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0b 295 " --> pdb=" O GLU0b 291 " (cutoff:3.500A) Processing helix chain '0c' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0c 22 " --> pdb=" O GLN0c 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0c 25 " --> pdb=" O ASN0c 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0c 26 " --> pdb=" O ARG0c 22 " (cutoff:3.500A) Processing helix chain '0c' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0c 56 " --> pdb=" O PHE0c 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0c 58 " --> pdb=" O GLU0c 54 " (cutoff:3.500A) Processing helix chain '0c' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0c 135 " --> pdb=" O THR0c 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0c 136 " --> pdb=" O PRO0c 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0c 137 " --> pdb=" O THR0c 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0c 140 " --> pdb=" O LEU0c 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0c 142 " --> pdb=" O ALA0c 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0c 143 " --> pdb=" O ALA0c 139 " (cutoff:3.500A) Processing helix chain '0c' and resid 164 through 166 No H-bonds generated for 'chain '0c' and resid 164 through 166' Processing helix chain '0c' and resid 167 through 180 Processing helix chain '0c' and resid 192 through 194 No H-bonds generated for 'chain '0c' and resid 192 through 194' Processing helix chain '0c' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0c 211 " --> pdb=" O VAL0c 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0c 212 " --> pdb=" O ASP0c 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0c 213 " --> pdb=" O LYS0c 209 " (cutoff:3.500A) Processing helix chain '0c' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0c 251 " --> pdb=" O ASP0c 247 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL0c 256 " --> pdb=" O SER0c 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0c 257 " --> pdb=" O SER0c 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0c 258 " --> pdb=" O GLY0c 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0c 259 " --> pdb=" O THR0c 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0c 260 " --> pdb=" O VAL0c 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0c 264 " --> pdb=" O SER0c 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0c 267 " --> pdb=" O GLU0c 263 " (cutoff:3.500A) Processing helix chain '0c' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0c 295 " --> pdb=" O GLU0c 291 " (cutoff:3.500A) Processing helix chain '0d' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0d 22 " --> pdb=" O GLN0d 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0d 25 " --> pdb=" O ASN0d 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0d 26 " --> pdb=" O ARG0d 22 " (cutoff:3.500A) Processing helix chain '0d' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0d 56 " --> pdb=" O PHE0d 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0d 58 " --> pdb=" O GLU0d 54 " (cutoff:3.500A) Processing helix chain '0d' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0d 135 " --> pdb=" O THR0d 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0d 136 " --> pdb=" O PRO0d 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0d 137 " --> pdb=" O THR0d 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0d 140 " --> pdb=" O LEU0d 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0d 142 " --> pdb=" O ALA0d 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0d 143 " --> pdb=" O ALA0d 139 " (cutoff:3.500A) Processing helix chain '0d' and resid 164 through 166 No H-bonds generated for 'chain '0d' and resid 164 through 166' Processing helix chain '0d' and resid 167 through 180 Processing helix chain '0d' and resid 192 through 194 No H-bonds generated for 'chain '0d' and resid 192 through 194' Processing helix chain '0d' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0d 211 " --> pdb=" O VAL0d 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0d 212 " --> pdb=" O ASP0d 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0d 213 " --> pdb=" O LYS0d 209 " (cutoff:3.500A) Processing helix chain '0d' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0d 251 " --> pdb=" O ASP0d 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0d 256 " --> pdb=" O SER0d 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0d 257 " --> pdb=" O SER0d 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0d 258 " --> pdb=" O GLY0d 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0d 259 " --> pdb=" O THR0d 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0d 260 " --> pdb=" O VAL0d 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0d 264 " --> pdb=" O SER0d 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0d 267 " --> pdb=" O GLU0d 263 " (cutoff:3.500A) Processing helix chain '0d' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0d 295 " --> pdb=" O GLU0d 291 " (cutoff:3.500A) Processing helix chain '0e' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0e 22 " --> pdb=" O GLN0e 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0e 25 " --> pdb=" O ASN0e 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0e 26 " --> pdb=" O ARG0e 22 " (cutoff:3.500A) Processing helix chain '0e' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0e 56 " --> pdb=" O PHE0e 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0e 58 " --> pdb=" O GLU0e 54 " (cutoff:3.500A) Processing helix chain '0e' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0e 135 " --> pdb=" O THR0e 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0e 136 " --> pdb=" O PRO0e 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0e 137 " --> pdb=" O THR0e 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0e 140 " --> pdb=" O LEU0e 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0e 142 " --> pdb=" O ALA0e 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0e 143 " --> pdb=" O ALA0e 139 " (cutoff:3.500A) Processing helix chain '0e' and resid 164 through 166 No H-bonds generated for 'chain '0e' and resid 164 through 166' Processing helix chain '0e' and resid 167 through 180 Processing helix chain '0e' and resid 192 through 194 No H-bonds generated for 'chain '0e' and resid 192 through 194' Processing helix chain '0e' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0e 211 " --> pdb=" O VAL0e 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0e 212 " --> pdb=" O ASP0e 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0e 213 " --> pdb=" O LYS0e 209 " (cutoff:3.500A) Processing helix chain '0e' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0e 251 " --> pdb=" O ASP0e 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0e 256 " --> pdb=" O SER0e 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0e 257 " --> pdb=" O SER0e 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0e 258 " --> pdb=" O GLY0e 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0e 259 " --> pdb=" O THR0e 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0e 260 " --> pdb=" O VAL0e 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0e 264 " --> pdb=" O SER0e 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0e 267 " --> pdb=" O GLU0e 263 " (cutoff:3.500A) Processing helix chain '0e' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0e 295 " --> pdb=" O GLU0e 291 " (cutoff:3.500A) Processing helix chain '0f' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0f 22 " --> pdb=" O GLN0f 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0f 25 " --> pdb=" O ASN0f 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0f 26 " --> pdb=" O ARG0f 22 " (cutoff:3.500A) Processing helix chain '0f' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0f 56 " --> pdb=" O PHE0f 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0f 58 " --> pdb=" O GLU0f 54 " (cutoff:3.500A) Processing helix chain '0f' and resid 130 through 154 removed outlier: 3.539A pdb=" N GLU0f 135 " --> pdb=" O THR0f 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0f 136 " --> pdb=" O PRO0f 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0f 137 " --> pdb=" O THR0f 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0f 140 " --> pdb=" O LEU0f 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0f 142 " --> pdb=" O ALA0f 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0f 143 " --> pdb=" O ALA0f 139 " (cutoff:3.500A) Processing helix chain '0f' and resid 164 through 166 No H-bonds generated for 'chain '0f' and resid 164 through 166' Processing helix chain '0f' and resid 167 through 180 Processing helix chain '0f' and resid 192 through 194 No H-bonds generated for 'chain '0f' and resid 192 through 194' Processing helix chain '0f' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0f 211 " --> pdb=" O VAL0f 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0f 212 " --> pdb=" O ASP0f 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0f 213 " --> pdb=" O LYS0f 209 " (cutoff:3.500A) Processing helix chain '0f' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0f 251 " --> pdb=" O ASP0f 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0f 256 " --> pdb=" O SER0f 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0f 257 " --> pdb=" O SER0f 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0f 258 " --> pdb=" O GLY0f 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0f 259 " --> pdb=" O THR0f 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0f 260 " --> pdb=" O VAL0f 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0f 264 " --> pdb=" O SER0f 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0f 267 " --> pdb=" O GLU0f 263 " (cutoff:3.500A) Processing helix chain '0f' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0f 295 " --> pdb=" O GLU0f 291 " (cutoff:3.500A) Processing helix chain '0g' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0g 22 " --> pdb=" O GLN0g 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0g 25 " --> pdb=" O ASN0g 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0g 26 " --> pdb=" O ARG0g 22 " (cutoff:3.500A) Processing helix chain '0g' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0g 56 " --> pdb=" O PHE0g 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0g 58 " --> pdb=" O GLU0g 54 " (cutoff:3.500A) Processing helix chain '0g' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0g 135 " --> pdb=" O THR0g 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0g 136 " --> pdb=" O PRO0g 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0g 137 " --> pdb=" O THR0g 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0g 140 " --> pdb=" O LEU0g 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0g 142 " --> pdb=" O ALA0g 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0g 143 " --> pdb=" O ALA0g 139 " (cutoff:3.500A) Processing helix chain '0g' and resid 164 through 166 No H-bonds generated for 'chain '0g' and resid 164 through 166' Processing helix chain '0g' and resid 167 through 180 Processing helix chain '0g' and resid 192 through 194 No H-bonds generated for 'chain '0g' and resid 192 through 194' Processing helix chain '0g' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0g 211 " --> pdb=" O VAL0g 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0g 212 " --> pdb=" O ASP0g 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0g 213 " --> pdb=" O LYS0g 209 " (cutoff:3.500A) Processing helix chain '0g' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0g 251 " --> pdb=" O ASP0g 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0g 256 " --> pdb=" O SER0g 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0g 257 " --> pdb=" O SER0g 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0g 258 " --> pdb=" O GLY0g 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0g 259 " --> pdb=" O THR0g 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0g 260 " --> pdb=" O VAL0g 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0g 264 " --> pdb=" O SER0g 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0g 267 " --> pdb=" O GLU0g 263 " (cutoff:3.500A) Processing helix chain '0g' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0g 295 " --> pdb=" O GLU0g 291 " (cutoff:3.500A) Processing helix chain '0h' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0h 22 " --> pdb=" O GLN0h 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0h 25 " --> pdb=" O ASN0h 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0h 26 " --> pdb=" O ARG0h 22 " (cutoff:3.500A) Processing helix chain '0h' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0h 56 " --> pdb=" O PHE0h 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0h 58 " --> pdb=" O GLU0h 54 " (cutoff:3.500A) Processing helix chain '0h' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0h 135 " --> pdb=" O THR0h 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0h 136 " --> pdb=" O PRO0h 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0h 137 " --> pdb=" O THR0h 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0h 140 " --> pdb=" O LEU0h 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0h 142 " --> pdb=" O ALA0h 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0h 143 " --> pdb=" O ALA0h 139 " (cutoff:3.500A) Processing helix chain '0h' and resid 164 through 166 No H-bonds generated for 'chain '0h' and resid 164 through 166' Processing helix chain '0h' and resid 167 through 180 Processing helix chain '0h' and resid 192 through 194 No H-bonds generated for 'chain '0h' and resid 192 through 194' Processing helix chain '0h' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0h 211 " --> pdb=" O VAL0h 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0h 212 " --> pdb=" O ASP0h 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0h 213 " --> pdb=" O LYS0h 209 " (cutoff:3.500A) Processing helix chain '0h' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0h 251 " --> pdb=" O ASP0h 247 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL0h 256 " --> pdb=" O SER0h 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0h 257 " --> pdb=" O SER0h 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0h 258 " --> pdb=" O GLY0h 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0h 259 " --> pdb=" O THR0h 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0h 260 " --> pdb=" O VAL0h 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0h 264 " --> pdb=" O SER0h 260 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS0h 267 " --> pdb=" O GLU0h 263 " (cutoff:3.500A) Processing helix chain '0h' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0h 295 " --> pdb=" O GLU0h 291 " (cutoff:3.500A) Processing helix chain '0i' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0i 22 " --> pdb=" O GLN0i 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0i 25 " --> pdb=" O ASN0i 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0i 26 " --> pdb=" O ARG0i 22 " (cutoff:3.500A) Processing helix chain '0i' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0i 56 " --> pdb=" O PHE0i 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0i 58 " --> pdb=" O GLU0i 54 " (cutoff:3.500A) Processing helix chain '0i' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0i 135 " --> pdb=" O THR0i 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0i 136 " --> pdb=" O PRO0i 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0i 137 " --> pdb=" O THR0i 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0i 140 " --> pdb=" O LEU0i 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0i 142 " --> pdb=" O ALA0i 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0i 143 " --> pdb=" O ALA0i 139 " (cutoff:3.500A) Processing helix chain '0i' and resid 164 through 166 No H-bonds generated for 'chain '0i' and resid 164 through 166' Processing helix chain '0i' and resid 167 through 180 Processing helix chain '0i' and resid 192 through 194 No H-bonds generated for 'chain '0i' and resid 192 through 194' Processing helix chain '0i' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0i 211 " --> pdb=" O VAL0i 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0i 212 " --> pdb=" O ASP0i 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0i 213 " --> pdb=" O LYS0i 209 " (cutoff:3.500A) Processing helix chain '0i' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0i 251 " --> pdb=" O ASP0i 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0i 256 " --> pdb=" O SER0i 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0i 257 " --> pdb=" O SER0i 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0i 258 " --> pdb=" O GLY0i 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0i 259 " --> pdb=" O THR0i 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0i 260 " --> pdb=" O VAL0i 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0i 264 " --> pdb=" O SER0i 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0i 267 " --> pdb=" O GLU0i 263 " (cutoff:3.500A) Processing helix chain '0i' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0i 295 " --> pdb=" O GLU0i 291 " (cutoff:3.500A) Processing helix chain '0j' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0j 22 " --> pdb=" O GLN0j 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0j 25 " --> pdb=" O ASN0j 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0j 26 " --> pdb=" O ARG0j 22 " (cutoff:3.500A) Processing helix chain '0j' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0j 56 " --> pdb=" O PHE0j 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0j 58 " --> pdb=" O GLU0j 54 " (cutoff:3.500A) Processing helix chain '0j' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0j 135 " --> pdb=" O THR0j 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0j 136 " --> pdb=" O PRO0j 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0j 137 " --> pdb=" O THR0j 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0j 140 " --> pdb=" O LEU0j 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0j 142 " --> pdb=" O ALA0j 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0j 143 " --> pdb=" O ALA0j 139 " (cutoff:3.500A) Processing helix chain '0j' and resid 164 through 166 No H-bonds generated for 'chain '0j' and resid 164 through 166' Processing helix chain '0j' and resid 167 through 180 Processing helix chain '0j' and resid 192 through 194 No H-bonds generated for 'chain '0j' and resid 192 through 194' Processing helix chain '0j' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0j 211 " --> pdb=" O VAL0j 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0j 212 " --> pdb=" O ASP0j 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0j 213 " --> pdb=" O LYS0j 209 " (cutoff:3.500A) Processing helix chain '0j' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0j 251 " --> pdb=" O ASP0j 247 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL0j 256 " --> pdb=" O SER0j 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0j 257 " --> pdb=" O SER0j 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0j 258 " --> pdb=" O GLY0j 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0j 259 " --> pdb=" O THR0j 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0j 260 " --> pdb=" O VAL0j 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0j 264 " --> pdb=" O SER0j 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0j 267 " --> pdb=" O GLU0j 263 " (cutoff:3.500A) Processing helix chain '0j' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0j 295 " --> pdb=" O GLU0j 291 " (cutoff:3.500A) Processing helix chain '0k' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0k 22 " --> pdb=" O GLN0k 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0k 25 " --> pdb=" O ASN0k 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0k 26 " --> pdb=" O ARG0k 22 " (cutoff:3.500A) Processing helix chain '0k' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0k 56 " --> pdb=" O PHE0k 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0k 58 " --> pdb=" O GLU0k 54 " (cutoff:3.500A) Processing helix chain '0k' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0k 135 " --> pdb=" O THR0k 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0k 136 " --> pdb=" O PRO0k 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0k 137 " --> pdb=" O THR0k 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0k 140 " --> pdb=" O LEU0k 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0k 142 " --> pdb=" O ALA0k 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0k 143 " --> pdb=" O ALA0k 139 " (cutoff:3.500A) Processing helix chain '0k' and resid 164 through 166 No H-bonds generated for 'chain '0k' and resid 164 through 166' Processing helix chain '0k' and resid 167 through 180 Processing helix chain '0k' and resid 192 through 194 No H-bonds generated for 'chain '0k' and resid 192 through 194' Processing helix chain '0k' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0k 211 " --> pdb=" O VAL0k 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0k 212 " --> pdb=" O ASP0k 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0k 213 " --> pdb=" O LYS0k 209 " (cutoff:3.500A) Processing helix chain '0k' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0k 251 " --> pdb=" O ASP0k 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0k 256 " --> pdb=" O SER0k 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0k 257 " --> pdb=" O SER0k 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0k 258 " --> pdb=" O GLY0k 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0k 259 " --> pdb=" O THR0k 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0k 260 " --> pdb=" O VAL0k 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0k 264 " --> pdb=" O SER0k 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0k 267 " --> pdb=" O GLU0k 263 " (cutoff:3.500A) Processing helix chain '0k' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0k 295 " --> pdb=" O GLU0k 291 " (cutoff:3.500A) Processing helix chain '0l' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0l 22 " --> pdb=" O GLN0l 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0l 25 " --> pdb=" O ASN0l 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0l 26 " --> pdb=" O ARG0l 22 " (cutoff:3.500A) Processing helix chain '0l' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0l 56 " --> pdb=" O PHE0l 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0l 58 " --> pdb=" O GLU0l 54 " (cutoff:3.500A) Processing helix chain '0l' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0l 135 " --> pdb=" O THR0l 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0l 136 " --> pdb=" O PRO0l 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0l 137 " --> pdb=" O THR0l 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0l 140 " --> pdb=" O LEU0l 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0l 142 " --> pdb=" O ALA0l 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0l 143 " --> pdb=" O ALA0l 139 " (cutoff:3.500A) Processing helix chain '0l' and resid 164 through 166 No H-bonds generated for 'chain '0l' and resid 164 through 166' Processing helix chain '0l' and resid 167 through 180 Processing helix chain '0l' and resid 192 through 194 No H-bonds generated for 'chain '0l' and resid 192 through 194' Processing helix chain '0l' and resid 206 through 226 removed outlier: 3.628A pdb=" N ASN0l 211 " --> pdb=" O VAL0l 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0l 212 " --> pdb=" O ASP0l 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0l 213 " --> pdb=" O LYS0l 209 " (cutoff:3.500A) Processing helix chain '0l' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0l 251 " --> pdb=" O ASP0l 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0l 256 " --> pdb=" O SER0l 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0l 257 " --> pdb=" O SER0l 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0l 258 " --> pdb=" O GLY0l 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0l 259 " --> pdb=" O THR0l 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0l 260 " --> pdb=" O VAL0l 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0l 264 " --> pdb=" O SER0l 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0l 267 " --> pdb=" O GLU0l 263 " (cutoff:3.500A) Processing helix chain '0l' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0l 295 " --> pdb=" O GLU0l 291 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '0a' and resid 39 through 42 Processing sheet with id=AA2, first strand: chain '0a' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0a 63 " --> pdb=" O ILE0a 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0a 121 " --> pdb=" O VAL0a 63 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '0a' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0a 93 " --> pdb=" O PHE0a 104 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '0a' and resid 196 through 198 removed outlier: 5.697A pdb=" N VAL0a 159 " --> pdb=" O ILE0b 185 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA0b 187 " --> pdb=" O VAL0a 159 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ILE0a 161 " --> pdb=" O ALA0b 187 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '0a' and resid 184 through 188 Processing sheet with id=AA6, first strand: chain '0b' and resid 39 through 42 Processing sheet with id=AA7, first strand: chain '0b' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0b 63 " --> pdb=" O ILE0b 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0b 121 " --> pdb=" O VAL0b 63 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '0b' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0b 93 " --> pdb=" O PHE0b 104 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '0b' and resid 196 through 198 removed outlier: 5.553A pdb=" N VAL0b 159 " --> pdb=" O ILE0c 185 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA0c 187 " --> pdb=" O VAL0b 159 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE0b 161 " --> pdb=" O ALA0c 187 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '0c' and resid 39 through 42 Processing sheet with id=AB2, first strand: chain '0c' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0c 63 " --> pdb=" O ILE0c 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0c 121 " --> pdb=" O VAL0c 63 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '0c' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0c 93 " --> pdb=" O PHE0c 104 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '0c' and resid 196 through 198 removed outlier: 5.843A pdb=" N VAL0c 159 " --> pdb=" O ILE0d 185 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA0d 187 " --> pdb=" O VAL0c 159 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N ILE0c 161 " --> pdb=" O ALA0d 187 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '0d' and resid 39 through 42 Processing sheet with id=AB6, first strand: chain '0d' and resid 73 through 76 removed outlier: 3.526A pdb=" N VAL0d 63 " --> pdb=" O ILE0d 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0d 121 " --> pdb=" O VAL0d 63 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '0d' and resid 78 through 81 removed outlier: 3.541A pdb=" N PHE0d 93 " --> pdb=" O PHE0d 104 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '0d' and resid 196 through 198 removed outlier: 5.694A pdb=" N VAL0d 159 " --> pdb=" O ILE0e 185 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA0e 187 " --> pdb=" O VAL0d 159 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ILE0d 161 " --> pdb=" O ALA0e 187 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '0e' and resid 39 through 42 Processing sheet with id=AC1, first strand: chain '0e' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0e 63 " --> pdb=" O ILE0e 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0e 121 " --> pdb=" O VAL0e 63 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '0e' and resid 78 through 81 removed outlier: 3.541A pdb=" N PHE0e 93 " --> pdb=" O PHE0e 104 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '0e' and resid 196 through 198 removed outlier: 5.843A pdb=" N VAL0e 159 " --> pdb=" O ILE0f 185 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ALA0f 187 " --> pdb=" O VAL0e 159 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N ILE0e 161 " --> pdb=" O ALA0f 187 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain '0f' and resid 39 through 42 Processing sheet with id=AC5, first strand: chain '0f' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0f 63 " --> pdb=" O ILE0f 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0f 121 " --> pdb=" O VAL0f 63 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain '0f' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0f 93 " --> pdb=" O PHE0f 104 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain '0f' and resid 196 through 198 removed outlier: 5.778A pdb=" N VAL0f 159 " --> pdb=" O ILE0g 185 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ALA0g 187 " --> pdb=" O VAL0f 159 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N ILE0f 161 " --> pdb=" O ALA0g 187 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain '0g' and resid 39 through 42 Processing sheet with id=AC9, first strand: chain '0g' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0g 63 " --> pdb=" O ILE0g 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0g 121 " --> pdb=" O VAL0g 63 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain '0g' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0g 93 " --> pdb=" O PHE0g 104 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain '0g' and resid 196 through 198 removed outlier: 5.595A pdb=" N VAL0g 159 " --> pdb=" O ILE0h 185 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ALA0h 187 " --> pdb=" O VAL0g 159 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N ILE0g 161 " --> pdb=" O ALA0h 187 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain '0h' and resid 39 through 42 Processing sheet with id=AD4, first strand: chain '0h' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0h 63 " --> pdb=" O ILE0h 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0h 121 " --> pdb=" O VAL0h 63 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain '0h' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0h 93 " --> pdb=" O PHE0h 104 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain '0h' and resid 196 through 198 removed outlier: 5.667A pdb=" N VAL0h 159 " --> pdb=" O ILE0i 185 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ALA0i 187 " --> pdb=" O VAL0h 159 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N ILE0h 161 " --> pdb=" O ALA0i 187 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain '0i' and resid 39 through 42 Processing sheet with id=AD8, first strand: chain '0i' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0i 63 " --> pdb=" O ILE0i 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0i 121 " --> pdb=" O VAL0i 63 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain '0i' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0i 93 " --> pdb=" O PHE0i 104 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain '0i' and resid 196 through 198 removed outlier: 5.690A pdb=" N VAL0i 159 " --> pdb=" O ILE0l 185 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ALA0l 187 " --> pdb=" O VAL0i 159 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ILE0i 161 " --> pdb=" O ALA0l 187 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '0j' and resid 39 through 42 Processing sheet with id=AE3, first strand: chain '0j' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0j 63 " --> pdb=" O ILE0j 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0j 121 " --> pdb=" O VAL0j 63 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '0j' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0j 93 " --> pdb=" O PHE0j 104 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain '0j' and resid 184 through 188 Processing sheet with id=AE6, first strand: chain '0k' and resid 39 through 42 Processing sheet with id=AE7, first strand: chain '0k' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0k 63 " --> pdb=" O ILE0k 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0k 121 " --> pdb=" O VAL0k 63 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '0k' and resid 78 through 81 removed outlier: 3.543A pdb=" N PHE0k 93 " --> pdb=" O PHE0k 104 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '0k' and resid 184 through 188 Processing sheet with id=AF1, first strand: chain '0l' and resid 39 through 42 Processing sheet with id=AF2, first strand: chain '0l' and resid 73 through 76 removed outlier: 3.524A pdb=" N VAL0l 63 " --> pdb=" O ILE0l 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0l 121 " --> pdb=" O VAL0l 63 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain '0l' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0l 93 " --> pdb=" O PHE0l 104 " (cutoff:3.500A) 1272 hydrogen bonds defined for protein. 3672 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: 10.33 Time building geometry restraints manager: 8.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 8187 1.33 - 1.45: 4795 1.45 - 1.57: 14330 1.57 - 1.69: 0 1.69 - 1.81: 144 Bond restraints: 27456 Sorted by residual: bond pdb=" CB PHE0k 24 " pdb=" CG PHE0k 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.49e+00 bond pdb=" CB PHE0b 24 " pdb=" CG PHE0b 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.49e+00 bond pdb=" CB PHE0d 24 " pdb=" CG PHE0d 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.39e+00 bond pdb=" CB PHE0l 24 " pdb=" CG PHE0l 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.34e+00 bond pdb=" CB PHE0j 24 " pdb=" CG PHE0j 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.33e+00 ... (remaining 27451 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.71: 35015 1.71 - 3.41: 1930 3.41 - 5.12: 195 5.12 - 6.82: 62 6.82 - 8.53: 34 Bond angle restraints: 37236 Sorted by residual: angle pdb=" CA THR0f 131 " pdb=" C THR0f 131 " pdb=" N PRO0f 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.44e+00 angle pdb=" CA THR0e 131 " pdb=" C THR0e 131 " pdb=" N PRO0e 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.43e+00 angle pdb=" CA THR0h 131 " pdb=" C THR0h 131 " pdb=" N PRO0h 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.43e+00 angle pdb=" NE ARG0b 17 " pdb=" CZ ARG0b 17 " pdb=" NH2 ARG0b 17 " ideal model delta sigma weight residual 119.20 121.48 -2.28 9.00e-01 1.23e+00 6.41e+00 angle pdb=" CA THR0a 131 " pdb=" C THR0a 131 " pdb=" N PRO0a 132 " ideal model delta sigma weight residual 118.44 122.46 -4.02 1.59e+00 3.96e-01 6.40e+00 ... (remaining 37231 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.41: 14419 10.41 - 20.81: 1733 20.81 - 31.22: 180 31.22 - 41.62: 120 41.62 - 52.03: 48 Dihedral angle restraints: 16500 sinusoidal: 6480 harmonic: 10020 Sorted by residual: dihedral pdb=" CA TRP0j 23 " pdb=" C TRP0j 23 " pdb=" N PHE0j 24 " pdb=" CA PHE0j 24 " ideal model delta harmonic sigma weight residual -180.00 -153.80 -26.20 0 5.00e+00 4.00e-02 2.75e+01 dihedral pdb=" CA TRP0k 23 " pdb=" C TRP0k 23 " pdb=" N PHE0k 24 " pdb=" CA PHE0k 24 " ideal model delta harmonic sigma weight residual -180.00 -153.82 -26.18 0 5.00e+00 4.00e-02 2.74e+01 dihedral pdb=" CA TRP0d 23 " pdb=" C TRP0d 23 " pdb=" N PHE0d 24 " pdb=" CA PHE0d 24 " ideal model delta harmonic sigma weight residual 180.00 -153.84 -26.16 0 5.00e+00 4.00e-02 2.74e+01 ... (remaining 16497 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 1891 0.035 - 0.070: 1355 0.070 - 0.104: 583 0.104 - 0.139: 167 0.139 - 0.174: 36 Chirality restraints: 4032 Sorted by residual: chirality pdb=" CB VAL0l 278 " pdb=" CA VAL0l 278 " pdb=" CG1 VAL0l 278 " pdb=" CG2 VAL0l 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.56e-01 chirality pdb=" CB VAL0h 278 " pdb=" CA VAL0h 278 " pdb=" CG1 VAL0h 278 " pdb=" CG2 VAL0h 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.48e-01 chirality pdb=" CB VAL0c 278 " pdb=" CA VAL0c 278 " pdb=" CG1 VAL0c 278 " pdb=" CG2 VAL0c 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.45e-01 ... (remaining 4029 not shown) Planarity restraints: 4896 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO0h 45 " -0.028 5.00e-02 4.00e+02 4.32e-02 2.99e+00 pdb=" N PRO0h 46 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO0h 46 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO0h 46 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO0f 45 " 0.028 5.00e-02 4.00e+02 4.32e-02 2.98e+00 pdb=" N PRO0f 46 " -0.075 5.00e-02 4.00e+02 pdb=" CA PRO0f 46 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO0f 46 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO0k 45 " -0.028 5.00e-02 4.00e+02 4.32e-02 2.98e+00 pdb=" N PRO0k 46 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO0k 46 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO0k 46 " -0.024 5.00e-02 4.00e+02 ... (remaining 4893 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 3208 2.74 - 3.28: 26814 3.28 - 3.82: 44996 3.82 - 4.36: 56239 4.36 - 4.90: 89289 Nonbonded interactions: 220546 Sorted by model distance: nonbonded pdb=" OH TYR0f 87 " pdb=" O THR0g 47 " model vdw 2.201 3.040 nonbonded pdb=" OH TYR0e 66 " pdb=" OD1 ASP0e 116 " model vdw 2.224 3.040 nonbonded pdb=" OH TYR0b 66 " pdb=" OD1 ASP0b 116 " model vdw 2.225 3.040 nonbonded pdb=" OH TYR0j 66 " pdb=" OD1 ASP0j 116 " model vdw 2.225 3.040 nonbonded pdb=" OH TYR0i 66 " pdb=" OD1 ASP0i 116 " model vdw 2.225 3.040 ... (remaining 220541 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: 0.27 Found NCS groups: ncs_group { reference = chain '0b' selection = chain '0c' selection = chain '0a' selection = chain '0f' selection = chain '0g' selection = chain '0d' selection = chain '0e' selection = chain '0j' selection = chain '0k' selection = chain '0h' selection = chain '0i' selection = chain '0l' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 372.060 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: 0.030 Extract box with map and model: 1.190 Check model and map are aligned: 0.230 Set scattering table: 0.290 Process input model: 59.330 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.150 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:3.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 437.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6126 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 : 0.007 0.071 27456 Z= 0.359 Angle : 0.885 8.531 37236 Z= 0.490 Chirality : 0.053 0.174 4032 Planarity : 0.006 0.043 4896 Dihedral : 9.658 52.028 10020 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.63 (0.11), residues: 3312 helix: -3.36 (0.09), residues: 1440 sheet: -4.28 (0.18), residues: 312 loop : -2.36 (0.14), residues: 1560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP0d 23 HIS 0.006 0.002 HIS0l 188 PHE 0.015 0.003 PHE0f 24 TYR 0.022 0.004 TYR0b 109 ARG 0.006 0.002 ARG0j 281 Details of bonding type rmsd hydrogen bonds : bond 0.29849 ( 1272) hydrogen bonds : angle 10.27236 ( 3672) covalent geometry : bond 0.00729 (27456) covalent geometry : angle 0.88507 (37236) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1669 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1669 time to evaluate : 2.991 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash REVERT: 0a 11 SER cc_start: 0.7840 (t) cc_final: 0.7418 (p) REVERT: 0a 13 ASN cc_start: 0.7652 (t0) cc_final: 0.7442 (t0) REVERT: 0a 14 GLU cc_start: 0.6448 (mm-30) cc_final: 0.5513 (mm-30) REVERT: 0a 16 GLN cc_start: 0.8147 (mm-40) cc_final: 0.7931 (mm-40) REVERT: 0a 18 GLN cc_start: 0.9122 (mt0) cc_final: 0.8731 (mt0) REVERT: 0a 26 HIS cc_start: 0.8453 (t70) cc_final: 0.8037 (t-90) REVERT: 0a 33 SER cc_start: 0.8721 (m) cc_final: 0.8344 (p) REVERT: 0a 42 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7115 (mt-10) REVERT: 0a 47 THR cc_start: 0.5247 (p) cc_final: 0.4832 (t) REVERT: 0a 52 PHE cc_start: 0.7445 (t80) cc_final: 0.7023 (t80) REVERT: 0a 56 SER cc_start: 0.8510 (m) cc_final: 0.8026 (p) REVERT: 0a 57 ILE cc_start: 0.8511 (mt) cc_final: 0.8223 (tp) REVERT: 0a 67 LYS cc_start: 0.8896 (tttt) cc_final: 0.8517 (pttm) REVERT: 0a 72 SER cc_start: 0.8110 (t) cc_final: 0.7417 (p) REVERT: 0a 73 TYR cc_start: 0.7509 (m-10) cc_final: 0.7199 (m-10) REVERT: 0a 100 TYR cc_start: 0.6348 (t80) cc_final: 0.5978 (t80) REVERT: 0a 104 PHE cc_start: 0.6430 (m-10) cc_final: 0.5660 (m-80) REVERT: 0a 123 ASN cc_start: 0.6984 (t0) cc_final: 0.5218 (t0) REVERT: 0a 134 LEU cc_start: 0.8522 (mt) cc_final: 0.8238 (mt) REVERT: 0a 137 PHE cc_start: 0.8590 (m-10) cc_final: 0.7939 (m-10) REVERT: 0a 140 GLU cc_start: 0.8320 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0a 144 LEU cc_start: 0.9123 (mt) cc_final: 0.8679 (mp) REVERT: 0a 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.7794 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8676 (mt) cc_final: 0.8093 (mt) REVERT: 0a 149 SER cc_start: 0.8386 (t) cc_final: 0.8046 (p) REVERT: 0a 151 ASN cc_start: 0.8529 (m-40) cc_final: 0.7891 (t0) REVERT: 0a 164 ASN cc_start: 0.7431 (p0) cc_final: 0.6634 (p0) REVERT: 0a 211 ASN cc_start: 0.8980 (m-40) cc_final: 0.8706 (m-40) REVERT: 0a 219 ASN cc_start: 0.8296 (m-40) cc_final: 0.8029 (p0) REVERT: 0a 221 MET cc_start: 0.8072 (tpt) cc_final: 0.7833 (tpt) REVERT: 0a 222 MET cc_start: 0.7721 (mmp) cc_final: 0.7312 (mmm) REVERT: 0a 250 ILE cc_start: 0.8416 (mt) cc_final: 0.8177 (mt) REVERT: 0a 262 GLU cc_start: 0.7294 (mt-10) cc_final: 0.6681 (mm-30) REVERT: 0a 267 LYS cc_start: 0.9112 (mttm) cc_final: 0.8526 (tptt) REVERT: 0a 277 LYS cc_start: 0.7510 (mttt) cc_final: 0.7145 (mppt) REVERT: 0b 16 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7977 (mm-40) REVERT: 0b 25 ILE cc_start: 0.8185 (mt) cc_final: 0.7978 (mt) REVERT: 0b 26 HIS cc_start: 0.8518 (t70) cc_final: 0.7740 (t-90) REVERT: 0b 27 TYR cc_start: 0.8535 (m-80) cc_final: 0.7893 (m-80) REVERT: 0b 29 ASN cc_start: 0.8796 (m-40) cc_final: 0.8041 (p0) REVERT: 0b 42 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6675 (mt-10) REVERT: 0b 47 THR cc_start: 0.6012 (p) cc_final: 0.5558 (t) REVERT: 0b 52 PHE cc_start: 0.7543 (t80) cc_final: 0.7082 (t80) REVERT: 0b 56 SER cc_start: 0.8528 (m) cc_final: 0.8062 (p) REVERT: 0b 60 PHE cc_start: 0.8061 (m-10) cc_final: 0.7626 (m-80) REVERT: 0b 63 VAL cc_start: 0.7120 (m) cc_final: 0.6849 (p) REVERT: 0b 67 LYS cc_start: 0.8912 (tttt) cc_final: 0.8575 (tptt) REVERT: 0b 72 SER cc_start: 0.8039 (t) cc_final: 0.7516 (p) REVERT: 0b 100 TYR cc_start: 0.6303 (t80) cc_final: 0.6076 (t80) REVERT: 0b 104 PHE cc_start: 0.6171 (m-10) cc_final: 0.5842 (m-80) REVERT: 0b 106 LEU cc_start: 0.8041 (mt) cc_final: 0.7787 (mt) REVERT: 0b 135 GLU cc_start: 0.8100 (mt-10) cc_final: 0.7773 (mt-10) REVERT: 0b 137 PHE cc_start: 0.8755 (m-10) cc_final: 0.7977 (m-10) REVERT: 0b 140 GLU cc_start: 0.8317 (mm-30) cc_final: 0.7883 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8804 (mt) cc_final: 0.8588 (mt) REVERT: 0b 143 GLU cc_start: 0.8502 (tp30) cc_final: 0.7539 (tp30) REVERT: 0b 144 LEU cc_start: 0.9096 (mt) cc_final: 0.8717 (mt) REVERT: 0b 145 LYS cc_start: 0.8754 (ttmm) cc_final: 0.7718 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8838 (mt) cc_final: 0.8568 (mt) REVERT: 0b 149 SER cc_start: 0.8682 (t) cc_final: 0.8379 (p) REVERT: 0b 151 ASN cc_start: 0.8347 (m-40) cc_final: 0.8064 (t0) REVERT: 0b 189 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7842 (mt-10) REVERT: 0b 206 VAL cc_start: 0.8352 (m) cc_final: 0.7827 (p) REVERT: 0b 211 ASN cc_start: 0.9029 (m-40) cc_final: 0.8736 (m110) REVERT: 0b 221 MET cc_start: 0.8155 (tpt) cc_final: 0.7933 (tpt) REVERT: 0b 227 ILE cc_start: 0.8469 (tp) cc_final: 0.7214 (tp) REVERT: 0b 249 GLN cc_start: 0.8564 (tt0) cc_final: 0.8230 (tt0) REVERT: 0b 266 GLU cc_start: 0.8660 (mm-30) cc_final: 0.8274 (mm-30) REVERT: 0c 11 SER cc_start: 0.8093 (t) cc_final: 0.7845 (p) REVERT: 0c 14 GLU cc_start: 0.6357 (mm-30) cc_final: 0.6148 (mm-30) REVERT: 0c 18 GLN cc_start: 0.9157 (mt0) cc_final: 0.8828 (tm-30) REVERT: 0c 19 LYS cc_start: 0.9203 (tttt) cc_final: 0.8993 (tttt) REVERT: 0c 20 ARG cc_start: 0.8723 (ttt-90) cc_final: 0.8418 (ttm110) REVERT: 0c 26 HIS cc_start: 0.8664 (t70) cc_final: 0.7994 (t-90) REVERT: 0c 27 TYR cc_start: 0.8767 (m-80) cc_final: 0.8436 (m-80) REVERT: 0c 30 TYR cc_start: 0.8530 (t80) cc_final: 0.7555 (t80) REVERT: 0c 42 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6938 (mt-10) REVERT: 0c 47 THR cc_start: 0.5923 (p) cc_final: 0.5435 (t) REVERT: 0c 52 PHE cc_start: 0.7443 (t80) cc_final: 0.7081 (t80) REVERT: 0c 56 SER cc_start: 0.8681 (m) cc_final: 0.8321 (p) REVERT: 0c 67 LYS cc_start: 0.9108 (tttt) cc_final: 0.8835 (pttm) REVERT: 0c 72 SER cc_start: 0.8231 (t) cc_final: 0.7453 (p) REVERT: 0c 73 TYR cc_start: 0.7642 (m-10) cc_final: 0.7198 (m-10) REVERT: 0c 134 LEU cc_start: 0.8106 (mt) cc_final: 0.7839 (mt) REVERT: 0c 135 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7709 (mt-10) REVERT: 0c 137 PHE cc_start: 0.8575 (m-10) cc_final: 0.8009 (m-10) REVERT: 0c 140 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7784 (mm-30) REVERT: 0c 144 LEU cc_start: 0.9008 (mt) cc_final: 0.8590 (mt) REVERT: 0c 145 LYS cc_start: 0.8874 (ttmm) cc_final: 0.8394 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9042 (mt) cc_final: 0.8716 (mt) REVERT: 0c 148 ILE cc_start: 0.8656 (mt) cc_final: 0.8149 (mt) REVERT: 0c 151 ASN cc_start: 0.8401 (m-40) cc_final: 0.8037 (t0) REVERT: 0c 170 SER cc_start: 0.8000 (t) cc_final: 0.7735 (p) REVERT: 0c 181 ASN cc_start: 0.8703 (m-40) cc_final: 0.8503 (m-40) REVERT: 0c 196 ILE cc_start: 0.8645 (mt) cc_final: 0.8282 (tt) REVERT: 0c 207 VAL cc_start: 0.8281 (t) cc_final: 0.7523 (t) REVERT: 0c 221 MET cc_start: 0.8150 (tpt) cc_final: 0.7899 (tpt) REVERT: 0c 227 ILE cc_start: 0.8413 (tp) cc_final: 0.7148 (tp) REVERT: 0c 258 LEU cc_start: 0.8521 (tp) cc_final: 0.8247 (tp) REVERT: 0c 266 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8210 (mm-30) REVERT: 0c 267 LYS cc_start: 0.9085 (mttm) cc_final: 0.8539 (tmtt) REVERT: 0c 277 LYS cc_start: 0.7589 (mttt) cc_final: 0.7152 (mppt) REVERT: 0d 14 GLU cc_start: 0.6420 (mm-30) cc_final: 0.5966 (mm-30) REVERT: 0d 16 GLN cc_start: 0.8186 (mm-40) cc_final: 0.7970 (mm-40) REVERT: 0d 18 GLN cc_start: 0.9120 (mt0) cc_final: 0.8721 (mt0) REVERT: 0d 26 HIS cc_start: 0.8438 (t70) cc_final: 0.8010 (t-90) REVERT: 0d 33 SER cc_start: 0.8748 (m) cc_final: 0.8469 (p) REVERT: 0d 47 THR cc_start: 0.5580 (p) cc_final: 0.5067 (t) REVERT: 0d 52 PHE cc_start: 0.7461 (t80) cc_final: 0.7030 (t80) REVERT: 0d 56 SER cc_start: 0.8478 (m) cc_final: 0.8034 (p) REVERT: 0d 57 ILE cc_start: 0.8513 (mt) cc_final: 0.8222 (tp) REVERT: 0d 72 SER cc_start: 0.8145 (t) cc_final: 0.7653 (p) REVERT: 0d 100 TYR cc_start: 0.6269 (t80) cc_final: 0.5854 (t80) REVERT: 0d 104 PHE cc_start: 0.6435 (m-10) cc_final: 0.5693 (m-80) REVERT: 0d 123 ASN cc_start: 0.7078 (t0) cc_final: 0.5332 (t0) REVERT: 0d 134 LEU cc_start: 0.8542 (mt) cc_final: 0.8262 (mt) REVERT: 0d 137 PHE cc_start: 0.8580 (m-10) cc_final: 0.8024 (m-10) REVERT: 0d 140 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7797 (mm-30) REVERT: 0d 144 LEU cc_start: 0.9137 (mt) cc_final: 0.8706 (mp) REVERT: 0d 148 ILE cc_start: 0.8747 (mt) cc_final: 0.8478 (mt) REVERT: 0d 149 SER cc_start: 0.8603 (t) cc_final: 0.8218 (p) REVERT: 0d 151 ASN cc_start: 0.8419 (m-40) cc_final: 0.7532 (t0) REVERT: 0d 155 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7730 (mm110) REVERT: 0d 164 ASN cc_start: 0.7202 (p0) cc_final: 0.6728 (p0) REVERT: 0d 206 VAL cc_start: 0.8449 (m) cc_final: 0.8208 (m) REVERT: 0d 210 LEU cc_start: 0.9156 (mt) cc_final: 0.8931 (mt) REVERT: 0d 219 ASN cc_start: 0.8285 (m-40) cc_final: 0.8078 (p0) REVERT: 0d 221 MET cc_start: 0.8049 (tpt) cc_final: 0.7805 (tpt) REVERT: 0d 222 MET cc_start: 0.7722 (mmp) cc_final: 0.7314 (mmm) REVERT: 0d 250 ILE cc_start: 0.8400 (mt) cc_final: 0.8180 (mt) REVERT: 0d 262 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6497 (mt-10) REVERT: 0d 266 GLU cc_start: 0.8510 (mm-30) cc_final: 0.8217 (mm-30) REVERT: 0d 267 LYS cc_start: 0.9070 (mttm) cc_final: 0.8523 (tptt) REVERT: 0d 277 LYS cc_start: 0.7485 (mttt) cc_final: 0.7161 (mppt) REVERT: 0e 16 GLN cc_start: 0.8149 (mm-40) cc_final: 0.7792 (mm-40) REVERT: 0e 26 HIS cc_start: 0.8451 (t70) cc_final: 0.7776 (t-90) REVERT: 0e 27 TYR cc_start: 0.8475 (m-80) cc_final: 0.8060 (m-80) REVERT: 0e 29 ASN cc_start: 0.8850 (m-40) cc_final: 0.8093 (p0) REVERT: 0e 42 GLU cc_start: 0.7517 (mt-10) cc_final: 0.6795 (mt-10) REVERT: 0e 47 THR cc_start: 0.6081 (p) cc_final: 0.5650 (t) REVERT: 0e 52 PHE cc_start: 0.7409 (t80) cc_final: 0.6920 (t80) REVERT: 0e 56 SER cc_start: 0.8516 (m) cc_final: 0.8179 (p) REVERT: 0e 60 PHE cc_start: 0.7874 (m-10) cc_final: 0.7670 (m-80) REVERT: 0e 67 LYS cc_start: 0.8938 (tttt) cc_final: 0.8680 (pttm) REVERT: 0e 72 SER cc_start: 0.8101 (t) cc_final: 0.7343 (p) REVERT: 0e 73 TYR cc_start: 0.7631 (m-10) cc_final: 0.7402 (m-10) REVERT: 0e 104 PHE cc_start: 0.6158 (m-10) cc_final: 0.5948 (m-80) REVERT: 0e 106 LEU cc_start: 0.7968 (mt) cc_final: 0.7713 (mt) REVERT: 0e 107 TYR cc_start: 0.4158 (m-10) cc_final: 0.3904 (m-10) REVERT: 0e 137 PHE cc_start: 0.8704 (m-10) cc_final: 0.8029 (m-10) REVERT: 0e 140 GLU cc_start: 0.8366 (mm-30) cc_final: 0.7885 (mm-30) REVERT: 0e 141 LEU cc_start: 0.8810 (mt) cc_final: 0.8602 (mt) REVERT: 0e 143 GLU cc_start: 0.8396 (tp30) cc_final: 0.7384 (tp30) REVERT: 0e 144 LEU cc_start: 0.9044 (mt) cc_final: 0.8549 (mt) REVERT: 0e 145 LYS cc_start: 0.8757 (ttmm) cc_final: 0.7759 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9052 (mt) cc_final: 0.7785 (mt) REVERT: 0e 148 ILE cc_start: 0.8901 (mt) cc_final: 0.8652 (mt) REVERT: 0e 149 SER cc_start: 0.8629 (t) cc_final: 0.8304 (p) REVERT: 0e 164 ASN cc_start: 0.7112 (p0) cc_final: 0.6549 (p0) REVERT: 0e 189 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7943 (mt-10) REVERT: 0e 206 VAL cc_start: 0.8350 (m) cc_final: 0.7675 (p) REVERT: 0e 210 LEU cc_start: 0.9171 (mt) cc_final: 0.8879 (mt) REVERT: 0e 211 ASN cc_start: 0.9032 (m-40) cc_final: 0.8716 (m110) REVERT: 0e 227 ILE cc_start: 0.8652 (tp) cc_final: 0.7339 (tp) REVERT: 0e 249 GLN cc_start: 0.8690 (tt0) cc_final: 0.8375 (tt0) REVERT: 0e 266 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8327 (mm-30) REVERT: 0e 267 LYS cc_start: 0.9084 (mttm) cc_final: 0.8683 (tppt) REVERT: 0f 11 SER cc_start: 0.8186 (t) cc_final: 0.7900 (p) REVERT: 0f 14 GLU cc_start: 0.6112 (mm-30) cc_final: 0.5889 (mm-30) REVERT: 0f 19 LYS cc_start: 0.9223 (tttt) cc_final: 0.8908 (tttt) REVERT: 0f 20 ARG cc_start: 0.8841 (ttt-90) cc_final: 0.8498 (ttm110) REVERT: 0f 26 HIS cc_start: 0.8515 (t70) cc_final: 0.8162 (t-90) REVERT: 0f 29 ASN cc_start: 0.8828 (m-40) cc_final: 0.8560 (m-40) REVERT: 0f 42 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6908 (mt-10) REVERT: 0f 47 THR cc_start: 0.5904 (p) cc_final: 0.5440 (t) REVERT: 0f 52 PHE cc_start: 0.7379 (t80) cc_final: 0.6960 (t80) REVERT: 0f 56 SER cc_start: 0.8671 (m) cc_final: 0.8225 (p) REVERT: 0f 67 LYS cc_start: 0.9071 (tttt) cc_final: 0.8744 (pttm) REVERT: 0f 72 SER cc_start: 0.8236 (t) cc_final: 0.7567 (p) REVERT: 0f 73 TYR cc_start: 0.7710 (m-10) cc_final: 0.7322 (m-10) REVERT: 0f 104 PHE cc_start: 0.6005 (m-10) cc_final: 0.5603 (m-80) REVERT: 0f 134 LEU cc_start: 0.8243 (mt) cc_final: 0.7937 (mt) REVERT: 0f 137 PHE cc_start: 0.8570 (m-10) cc_final: 0.7865 (m-10) REVERT: 0f 140 GLU cc_start: 0.8316 (mm-30) cc_final: 0.7740 (mm-30) REVERT: 0f 144 LEU cc_start: 0.9152 (mt) cc_final: 0.8765 (mt) REVERT: 0f 145 LYS cc_start: 0.8862 (ttmm) cc_final: 0.7942 (ttmm) REVERT: 0f 147 ILE cc_start: 0.9036 (mt) cc_final: 0.8534 (mt) REVERT: 0f 148 ILE cc_start: 0.8734 (mt) cc_final: 0.8403 (mt) REVERT: 0f 164 ASN cc_start: 0.6994 (p0) cc_final: 0.6726 (p0) REVERT: 0f 221 MET cc_start: 0.8179 (tpt) cc_final: 0.7886 (tpt) REVERT: 0f 227 ILE cc_start: 0.8534 (tp) cc_final: 0.7210 (tp) REVERT: 0f 258 LEU cc_start: 0.8505 (tp) cc_final: 0.8213 (tp) REVERT: 0f 266 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8218 (mm-30) REVERT: 0f 267 LYS cc_start: 0.9005 (mttm) cc_final: 0.8575 (tmtt) REVERT: 0f 277 LYS cc_start: 0.7416 (mttt) cc_final: 0.6896 (mppt) REVERT: 0g 18 GLN cc_start: 0.9146 (mt0) cc_final: 0.8788 (tm-30) REVERT: 0g 19 LYS cc_start: 0.9147 (tttt) cc_final: 0.8917 (tttt) REVERT: 0g 26 HIS cc_start: 0.8508 (t70) cc_final: 0.8113 (t-90) REVERT: 0g 29 ASN cc_start: 0.8586 (m-40) cc_final: 0.8347 (m-40) REVERT: 0g 42 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7310 (mt-10) REVERT: 0g 52 PHE cc_start: 0.7519 (t80) cc_final: 0.7152 (t80) REVERT: 0g 53 LEU cc_start: 0.8492 (mt) cc_final: 0.8289 (mt) REVERT: 0g 67 LYS cc_start: 0.9060 (tttt) cc_final: 0.8476 (pptt) REVERT: 0g 72 SER cc_start: 0.8160 (t) cc_final: 0.7505 (p) REVERT: 0g 73 TYR cc_start: 0.7601 (m-10) cc_final: 0.7196 (m-10) REVERT: 0g 103 GLU cc_start: 0.7433 (tt0) cc_final: 0.6755 (tt0) REVERT: 0g 106 LEU cc_start: 0.7896 (mt) cc_final: 0.7681 (mt) REVERT: 0g 123 ASN cc_start: 0.7078 (t0) cc_final: 0.5961 (t0) REVERT: 0g 134 LEU cc_start: 0.8216 (mt) cc_final: 0.7880 (mt) REVERT: 0g 137 PHE cc_start: 0.8600 (m-10) cc_final: 0.7543 (m-10) REVERT: 0g 144 LEU cc_start: 0.9077 (mt) cc_final: 0.8694 (mp) REVERT: 0g 148 ILE cc_start: 0.8678 (mt) cc_final: 0.8352 (mt) REVERT: 0g 149 SER cc_start: 0.8496 (t) cc_final: 0.8127 (p) REVERT: 0g 151 ASN cc_start: 0.8666 (m-40) cc_final: 0.7466 (t0) REVERT: 0g 164 ASN cc_start: 0.7146 (p0) cc_final: 0.6730 (p0) REVERT: 0g 181 ASN cc_start: 0.7909 (m-40) cc_final: 0.7605 (m-40) REVERT: 0g 205 TYR cc_start: 0.5635 (t80) cc_final: 0.5419 (t80) REVERT: 0g 207 VAL cc_start: 0.8116 (t) cc_final: 0.7777 (t) REVERT: 0g 210 LEU cc_start: 0.9209 (mt) cc_final: 0.8890 (mt) REVERT: 0g 211 ASN cc_start: 0.8883 (m-40) cc_final: 0.8417 (m110) REVERT: 0g 221 MET cc_start: 0.8201 (tpt) cc_final: 0.7774 (tpt) REVERT: 0g 222 MET cc_start: 0.7686 (mmp) cc_final: 0.7383 (mmp) REVERT: 0g 227 ILE cc_start: 0.8512 (tp) cc_final: 0.6833 (tp) REVERT: 0g 249 GLN cc_start: 0.8708 (tt0) cc_final: 0.8453 (tp40) REVERT: 0g 261 ARG cc_start: 0.6493 (mmt-90) cc_final: 0.6243 (mmt-90) REVERT: 0g 267 LYS cc_start: 0.9054 (mttm) cc_final: 0.8549 (tptt) REVERT: 0g 277 LYS cc_start: 0.7286 (mttt) cc_final: 0.6691 (mttt) REVERT: 0h 16 GLN cc_start: 0.8178 (mm-40) cc_final: 0.7915 (mm-40) REVERT: 0h 25 ILE cc_start: 0.8194 (mt) cc_final: 0.7990 (mt) REVERT: 0h 26 HIS cc_start: 0.8510 (t70) cc_final: 0.7840 (t-90) REVERT: 0h 27 TYR cc_start: 0.8557 (m-80) cc_final: 0.7980 (m-80) REVERT: 0h 29 ASN cc_start: 0.8896 (m-40) cc_final: 0.8547 (m110) REVERT: 0h 42 GLU cc_start: 0.7446 (mt-10) cc_final: 0.6759 (mt-10) REVERT: 0h 47 THR cc_start: 0.5729 (p) cc_final: 0.5289 (t) REVERT: 0h 52 PHE cc_start: 0.7316 (t80) cc_final: 0.6994 (t80) REVERT: 0h 56 SER cc_start: 0.8559 (m) cc_final: 0.8021 (p) REVERT: 0h 60 PHE cc_start: 0.7985 (m-10) cc_final: 0.7557 (m-80) REVERT: 0h 67 LYS cc_start: 0.9066 (tttt) cc_final: 0.8823 (tptt) REVERT: 0h 72 SER cc_start: 0.8005 (t) cc_final: 0.7410 (p) REVERT: 0h 100 TYR cc_start: 0.6246 (t80) cc_final: 0.5819 (t80) REVERT: 0h 104 PHE cc_start: 0.6192 (m-10) cc_final: 0.5978 (m-80) REVERT: 0h 106 LEU cc_start: 0.8008 (mt) cc_final: 0.7745 (mt) REVERT: 0h 126 MET cc_start: 0.7498 (mmm) cc_final: 0.7263 (mmt) REVERT: 0h 137 PHE cc_start: 0.8770 (m-10) cc_final: 0.8005 (m-10) REVERT: 0h 140 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7782 (mm-30) REVERT: 0h 143 GLU cc_start: 0.8386 (tp30) cc_final: 0.7441 (tp30) REVERT: 0h 144 LEU cc_start: 0.9037 (mt) cc_final: 0.8558 (mt) REVERT: 0h 145 LYS cc_start: 0.8753 (ttmm) cc_final: 0.7704 (ttmm) REVERT: 0h 148 ILE cc_start: 0.8833 (mt) cc_final: 0.8602 (mt) REVERT: 0h 149 SER cc_start: 0.8613 (t) cc_final: 0.8304 (p) REVERT: 0h 151 ASN cc_start: 0.8342 (m-40) cc_final: 0.8059 (t0) REVERT: 0h 189 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7974 (mt-10) REVERT: 0h 206 VAL cc_start: 0.8427 (m) cc_final: 0.7758 (p) REVERT: 0h 207 VAL cc_start: 0.8605 (t) cc_final: 0.8195 (t) REVERT: 0h 210 LEU cc_start: 0.9117 (mt) cc_final: 0.8844 (mt) REVERT: 0h 211 ASN cc_start: 0.9028 (m-40) cc_final: 0.8764 (m110) REVERT: 0h 221 MET cc_start: 0.8180 (tpt) cc_final: 0.7951 (tpt) REVERT: 0h 227 ILE cc_start: 0.8385 (tp) cc_final: 0.7438 (tp) REVERT: 0h 249 GLN cc_start: 0.8631 (tt0) cc_final: 0.8398 (tt0) REVERT: 0h 261 ARG cc_start: 0.6690 (mmt-90) cc_final: 0.6447 (mmt-90) REVERT: 0h 266 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8185 (mm-30) REVERT: 0h 279 LYS cc_start: 0.8484 (pttt) cc_final: 0.8266 (pttt) REVERT: 0i 11 SER cc_start: 0.8134 (t) cc_final: 0.7871 (p) REVERT: 0i 14 GLU cc_start: 0.6551 (mm-30) cc_final: 0.5898 (mm-30) REVERT: 0i 18 GLN cc_start: 0.9118 (mt0) cc_final: 0.8664 (mt0) REVERT: 0i 19 LYS cc_start: 0.9196 (tttt) cc_final: 0.8990 (tttt) REVERT: 0i 20 ARG cc_start: 0.8833 (ttt-90) cc_final: 0.8605 (ttm110) REVERT: 0i 26 HIS cc_start: 0.8555 (t70) cc_final: 0.8085 (t-90) REVERT: 0i 29 ASN cc_start: 0.8822 (m-40) cc_final: 0.8594 (m-40) REVERT: 0i 42 GLU cc_start: 0.7126 (mt-10) cc_final: 0.6926 (mt-10) REVERT: 0i 47 THR cc_start: 0.5816 (p) cc_final: 0.5314 (t) REVERT: 0i 52 PHE cc_start: 0.7427 (t80) cc_final: 0.7056 (t80) REVERT: 0i 56 SER cc_start: 0.8658 (m) cc_final: 0.8238 (p) REVERT: 0i 67 LYS cc_start: 0.9134 (tttt) cc_final: 0.8834 (pttm) REVERT: 0i 72 SER cc_start: 0.8250 (t) cc_final: 0.7498 (p) REVERT: 0i 73 TYR cc_start: 0.7611 (m-10) cc_final: 0.7214 (m-10) REVERT: 0i 104 PHE cc_start: 0.6011 (m-10) cc_final: 0.5439 (m-80) REVERT: 0i 134 LEU cc_start: 0.8279 (mt) cc_final: 0.7971 (mt) REVERT: 0i 137 PHE cc_start: 0.8718 (m-10) cc_final: 0.7936 (m-10) REVERT: 0i 140 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7534 (mm-30) REVERT: 0i 141 LEU cc_start: 0.8808 (mt) cc_final: 0.8563 (mt) REVERT: 0i 144 LEU cc_start: 0.9077 (mt) cc_final: 0.8657 (mt) REVERT: 0i 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.7948 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9044 (mt) cc_final: 0.8629 (mt) REVERT: 0i 148 ILE cc_start: 0.8752 (mt) cc_final: 0.8412 (mt) REVERT: 0i 151 ASN cc_start: 0.8344 (m-40) cc_final: 0.8091 (t0) REVERT: 0i 181 ASN cc_start: 0.8610 (m-40) cc_final: 0.8376 (m-40) REVERT: 0i 206 VAL cc_start: 0.8339 (m) cc_final: 0.7916 (p) REVERT: 0i 207 VAL cc_start: 0.8284 (t) cc_final: 0.7830 (t) REVERT: 0i 210 LEU cc_start: 0.9066 (mt) cc_final: 0.8797 (mt) REVERT: 0i 221 MET cc_start: 0.8137 (tpt) cc_final: 0.7893 (tpt) REVERT: 0i 227 ILE cc_start: 0.8450 (tp) cc_final: 0.7149 (tp) REVERT: 0i 266 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8200 (mm-30) REVERT: 0i 267 LYS cc_start: 0.9052 (mttm) cc_final: 0.8529 (tmtt) REVERT: 0i 277 LYS cc_start: 0.7639 (mttt) cc_final: 0.7194 (mppt) REVERT: 0j 11 SER cc_start: 0.8146 (t) cc_final: 0.7894 (p) REVERT: 0j 14 GLU cc_start: 0.6561 (mm-30) cc_final: 0.6242 (mm-30) REVERT: 0j 18 GLN cc_start: 0.9054 (mt0) cc_final: 0.8704 (tm-30) REVERT: 0j 19 LYS cc_start: 0.9197 (tttt) cc_final: 0.8936 (tttt) REVERT: 0j 20 ARG cc_start: 0.8827 (ttt-90) cc_final: 0.8506 (ttm110) REVERT: 0j 26 HIS cc_start: 0.8527 (t70) cc_final: 0.8182 (t-90) REVERT: 0j 29 ASN cc_start: 0.8794 (m-40) cc_final: 0.8565 (m-40) REVERT: 0j 42 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6850 (mt-10) REVERT: 0j 47 THR cc_start: 0.5892 (p) cc_final: 0.5434 (t) REVERT: 0j 52 PHE cc_start: 0.7282 (t80) cc_final: 0.6857 (t80) REVERT: 0j 56 SER cc_start: 0.8646 (m) cc_final: 0.8208 (p) REVERT: 0j 67 LYS cc_start: 0.9133 (tttt) cc_final: 0.8890 (pttm) REVERT: 0j 72 SER cc_start: 0.8206 (t) cc_final: 0.7543 (p) REVERT: 0j 73 TYR cc_start: 0.7675 (m-10) cc_final: 0.7314 (m-10) REVERT: 0j 103 GLU cc_start: 0.7323 (tt0) cc_final: 0.7089 (tt0) REVERT: 0j 134 LEU cc_start: 0.8328 (mt) cc_final: 0.8022 (mt) REVERT: 0j 137 PHE cc_start: 0.8582 (m-10) cc_final: 0.7849 (m-10) REVERT: 0j 140 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7839 (mm-30) REVERT: 0j 144 LEU cc_start: 0.9145 (mt) cc_final: 0.8750 (mt) REVERT: 0j 145 LYS cc_start: 0.8865 (ttmm) cc_final: 0.7944 (ttmm) REVERT: 0j 147 ILE cc_start: 0.9076 (mt) cc_final: 0.8749 (mt) REVERT: 0j 148 ILE cc_start: 0.8751 (mt) cc_final: 0.8425 (mt) REVERT: 0j 189 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8018 (mt-10) REVERT: 0j 205 TYR cc_start: 0.6223 (t80) cc_final: 0.5936 (t80) REVERT: 0j 206 VAL cc_start: 0.8356 (m) cc_final: 0.7733 (p) REVERT: 0j 210 LEU cc_start: 0.9135 (mt) cc_final: 0.8861 (mt) REVERT: 0j 211 ASN cc_start: 0.9087 (m-40) cc_final: 0.8746 (m110) REVERT: 0j 221 MET cc_start: 0.8132 (tpt) cc_final: 0.7802 (tpt) REVERT: 0j 227 ILE cc_start: 0.8615 (tp) cc_final: 0.8257 (tp) REVERT: 0j 262 GLU cc_start: 0.7419 (mt-10) cc_final: 0.6709 (mt-10) REVERT: 0j 266 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8299 (mm-30) REVERT: 0j 267 LYS cc_start: 0.9112 (mttm) cc_final: 0.8596 (tmtt) REVERT: 0j 277 LYS cc_start: 0.7594 (mttt) cc_final: 0.7125 (mttt) REVERT: 0k 14 GLU cc_start: 0.6664 (mm-30) cc_final: 0.6427 (mm-30) REVERT: 0k 18 GLN cc_start: 0.9040 (mt0) cc_final: 0.8522 (tm-30) REVERT: 0k 19 LYS cc_start: 0.9222 (tttt) cc_final: 0.8920 (tttt) REVERT: 0k 26 HIS cc_start: 0.8480 (t70) cc_final: 0.7821 (t-90) REVERT: 0k 27 TYR cc_start: 0.8500 (m-80) cc_final: 0.7318 (m-80) REVERT: 0k 29 ASN cc_start: 0.8853 (m-40) cc_final: 0.8148 (p0) REVERT: 0k 42 GLU cc_start: 0.7383 (mt-10) cc_final: 0.6681 (mt-10) REVERT: 0k 47 THR cc_start: 0.5978 (p) cc_final: 0.5539 (t) REVERT: 0k 52 PHE cc_start: 0.7523 (t80) cc_final: 0.7020 (t80) REVERT: 0k 56 SER cc_start: 0.8514 (m) cc_final: 0.8194 (p) REVERT: 0k 60 PHE cc_start: 0.8123 (m-10) cc_final: 0.7901 (m-80) REVERT: 0k 72 SER cc_start: 0.8011 (t) cc_final: 0.7497 (p) REVERT: 0k 100 TYR cc_start: 0.6324 (t80) cc_final: 0.6057 (t80) REVERT: 0k 104 PHE cc_start: 0.5881 (m-10) cc_final: 0.5466 (m-80) REVERT: 0k 106 LEU cc_start: 0.8050 (mt) cc_final: 0.7824 (mt) REVERT: 0k 134 LEU cc_start: 0.8379 (mt) cc_final: 0.8094 (mt) REVERT: 0k 137 PHE cc_start: 0.8750 (m-10) cc_final: 0.8121 (m-10) REVERT: 0k 140 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7871 (mm-30) REVERT: 0k 141 LEU cc_start: 0.8863 (mt) cc_final: 0.8640 (mt) REVERT: 0k 144 LEU cc_start: 0.9071 (mt) cc_final: 0.8603 (mt) REVERT: 0k 145 LYS cc_start: 0.8781 (ttmm) cc_final: 0.7877 (ttmm) REVERT: 0k 147 ILE cc_start: 0.9040 (mt) cc_final: 0.8561 (mt) REVERT: 0k 149 SER cc_start: 0.8648 (t) cc_final: 0.8357 (p) REVERT: 0k 151 ASN cc_start: 0.8250 (m-40) cc_final: 0.7963 (t0) REVERT: 0k 189 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7954 (mp0) REVERT: 0k 206 VAL cc_start: 0.8520 (m) cc_final: 0.7862 (p) REVERT: 0k 210 LEU cc_start: 0.9108 (mt) cc_final: 0.8825 (mt) REVERT: 0k 211 ASN cc_start: 0.9023 (m-40) cc_final: 0.8324 (m110) REVERT: 0k 221 MET cc_start: 0.8159 (tpt) cc_final: 0.7827 (tpt) REVERT: 0k 222 MET cc_start: 0.7717 (mmp) cc_final: 0.6530 (ttm) REVERT: 0k 227 ILE cc_start: 0.8535 (tp) cc_final: 0.6702 (tp) REVERT: 0k 249 GLN cc_start: 0.8694 (tt0) cc_final: 0.8316 (tt0) REVERT: 0k 261 ARG cc_start: 0.6688 (mmt-90) cc_final: 0.6444 (mmt-90) REVERT: 0k 266 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8278 (mm-30) REVERT: 0l 14 GLU cc_start: 0.6435 (mm-30) cc_final: 0.5991 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7967 (mm-40) REVERT: 0l 18 GLN cc_start: 0.9125 (mt0) cc_final: 0.8728 (mt0) REVERT: 0l 26 HIS cc_start: 0.8446 (t70) cc_final: 0.8055 (t-90) REVERT: 0l 33 SER cc_start: 0.8703 (m) cc_final: 0.8387 (p) REVERT: 0l 47 THR cc_start: 0.5594 (p) cc_final: 0.5098 (t) REVERT: 0l 52 PHE cc_start: 0.7500 (t80) cc_final: 0.7101 (t80) REVERT: 0l 56 SER cc_start: 0.8479 (m) cc_final: 0.8053 (p) REVERT: 0l 57 ILE cc_start: 0.8461 (mt) cc_final: 0.8152 (tp) REVERT: 0l 72 SER cc_start: 0.8197 (t) cc_final: 0.7685 (p) REVERT: 0l 100 TYR cc_start: 0.6336 (t80) cc_final: 0.5737 (t80) REVERT: 0l 104 PHE cc_start: 0.6459 (m-10) cc_final: 0.5638 (m-80) REVERT: 0l 123 ASN cc_start: 0.7066 (t0) cc_final: 0.5219 (t0) REVERT: 0l 134 LEU cc_start: 0.8531 (mt) cc_final: 0.8237 (mt) REVERT: 0l 137 PHE cc_start: 0.8590 (m-10) cc_final: 0.8052 (m-10) REVERT: 0l 140 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7753 (mm-30) REVERT: 0l 144 LEU cc_start: 0.9134 (mt) cc_final: 0.8650 (mp) REVERT: 0l 148 ILE cc_start: 0.8758 (mt) cc_final: 0.8465 (mt) REVERT: 0l 149 SER cc_start: 0.8608 (t) cc_final: 0.8213 (p) REVERT: 0l 151 ASN cc_start: 0.8491 (m-40) cc_final: 0.7501 (t0) REVERT: 0l 155 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7730 (mm110) REVERT: 0l 164 ASN cc_start: 0.7171 (p0) cc_final: 0.6558 (p0) REVERT: 0l 205 TYR cc_start: 0.5860 (t80) cc_final: 0.5617 (t80) REVERT: 0l 206 VAL cc_start: 0.8489 (m) cc_final: 0.8280 (m) REVERT: 0l 210 LEU cc_start: 0.9166 (mt) cc_final: 0.8895 (mt) REVERT: 0l 211 ASN cc_start: 0.8955 (m-40) cc_final: 0.8720 (m-40) REVERT: 0l 213 GLN cc_start: 0.8495 (tp40) cc_final: 0.8211 (tp-100) REVERT: 0l 219 ASN cc_start: 0.8244 (m-40) cc_final: 0.8044 (p0) REVERT: 0l 221 MET cc_start: 0.8051 (tpt) cc_final: 0.7805 (tpt) REVERT: 0l 222 MET cc_start: 0.7686 (mmp) cc_final: 0.7283 (mmm) REVERT: 0l 249 GLN cc_start: 0.8765 (tt0) cc_final: 0.7999 (tt0) REVERT: 0l 250 ILE cc_start: 0.8402 (mt) cc_final: 0.8174 (mt) REVERT: 0l 262 GLU cc_start: 0.7258 (mt-10) cc_final: 0.6458 (mt-10) REVERT: 0l 266 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8223 (mm-30) REVERT: 0l 267 LYS cc_start: 0.9074 (mttm) cc_final: 0.8595 (tptt) REVERT: 0l 277 LYS cc_start: 0.7501 (mttt) cc_final: 0.7176 (mppt) outliers start: 0 outliers final: 0 residues processed: 1669 average time/residue: 0.4120 time to fit residues: 1044.8602 Evaluate side-chains 1453 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1453 time to evaluate : 3.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 283 optimal weight: 0.6980 chunk 254 optimal weight: 0.5980 chunk 141 optimal weight: 0.7980 chunk 86 optimal weight: 0.5980 chunk 171 optimal weight: 0.8980 chunk 136 optimal weight: 1.9990 chunk 263 optimal weight: 0.7980 chunk 101 optimal weight: 0.5980 chunk 160 optimal weight: 0.8980 chunk 196 optimal weight: 1.9990 chunk 305 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 21 ASN 0a 58 HIS ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 151 ASN 0a 211 ASN 0a 213 GLN 0a 269 ASN ** 0b 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 58 HIS ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 101 GLN 0b 124 ASN 0b 151 ASN 0b 211 ASN 0b 213 GLN 0b 215 ASN 0b 269 ASN 0c 16 GLN 0c 21 ASN 0c 58 HIS ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 151 ASN 0c 152 GLN 0c 176 ASN 0c 269 ASN 0d 21 ASN 0d 58 HIS ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN 0d 211 ASN 0d 213 GLN 0d 269 ASN ** 0e 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 58 HIS ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 124 ASN 0e 151 ASN 0e 211 ASN 0e 213 GLN 0f 16 GLN 0f 21 ASN 0f 58 HIS ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 213 GLN 0f 269 ASN 0g 16 GLN 0g 21 ASN 0g 58 HIS ** 0g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 151 ASN 0g 211 ASN 0g 213 GLN 0g 269 ASN ** 0h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 58 HIS ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 101 GLN 0h 124 ASN 0h 151 ASN 0h 211 ASN 0h 213 GLN 0h 215 ASN 0h 219 ASN 0h 269 ASN 0i 16 GLN 0i 21 ASN 0i 58 HIS ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 151 ASN 0i 213 GLN 0i 269 ASN 0j 16 GLN 0j 21 ASN 0j 58 HIS ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 211 ASN 0j 213 GLN 0j 269 ASN ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 101 GLN 0k 124 ASN 0k 151 ASN 0k 181 ASN 0k 211 ASN 0k 213 GLN 0k 219 ASN 0k 269 ASN 0l 21 ASN 0l 58 HIS ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 151 ASN 0l 211 ASN 0l 269 ASN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4107 r_free = 0.4107 target = 0.150671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3897 r_free = 0.3897 target = 0.131233 restraints weight = 67039.760| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.134214 restraints weight = 43856.521| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3954 r_free = 0.3954 target = 0.136251 restraints weight = 32604.312| |-----------------------------------------------------------------------------| r_work (final): 0.3949 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6792 moved from start: 0.5188 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 27456 Z= 0.229 Angle : 0.731 10.247 37236 Z= 0.397 Chirality : 0.046 0.299 4032 Planarity : 0.005 0.040 4896 Dihedral : 5.654 23.333 3660 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 15.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 3.62 % Allowed : 12.70 % Favored : 83.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.13), residues: 3312 helix: -1.25 (0.11), residues: 1656 sheet: -4.11 (0.17), residues: 384 loop : -1.49 (0.17), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP0h 23 HIS 0.005 0.002 HIS0k 58 PHE 0.022 0.003 PHE0e 137 TYR 0.035 0.002 TYR0k 73 ARG 0.007 0.001 ARG0f 162 Details of bonding type rmsd hydrogen bonds : bond 0.04362 ( 1272) hydrogen bonds : angle 5.43646 ( 3672) covalent geometry : bond 0.00469 (27456) covalent geometry : angle 0.73066 (37236) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1648 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1546 time to evaluate : 3.352 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: 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: 0a 16 GLN cc_start: 0.8248 (mm-40) cc_final: 0.7658 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8380 (tpp-160) cc_final: 0.8121 (tpt170) REVERT: 0a 29 ASN cc_start: 0.8323 (m-40) cc_final: 0.7999 (m-40) REVERT: 0a 33 SER cc_start: 0.8930 (m) cc_final: 0.8574 (p) REVERT: 0a 104 PHE cc_start: 0.6636 (m-10) cc_final: 0.6228 (m-80) REVERT: 0a 121 ILE cc_start: 0.8087 (mt) cc_final: 0.7789 (mt) REVERT: 0a 124 ASN cc_start: 0.8467 (p0) cc_final: 0.7971 (p0) REVERT: 0a 134 LEU cc_start: 0.8727 (mt) cc_final: 0.8445 (mt) REVERT: 0a 145 LYS cc_start: 0.8877 (ttmm) cc_final: 0.8288 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8818 (mt) cc_final: 0.8565 (mt) REVERT: 0a 149 SER cc_start: 0.8685 (t) cc_final: 0.8342 (p) REVERT: 0a 151 ASN cc_start: 0.8559 (m110) cc_final: 0.7499 (t0) REVERT: 0a 152 GLN cc_start: 0.8340 (tp40) cc_final: 0.8131 (tp40) REVERT: 0a 155 GLN cc_start: 0.8084 (mm110) cc_final: 0.7386 (mm110) REVERT: 0a 205 TYR cc_start: 0.6090 (t80) cc_final: 0.5155 (t80) REVERT: 0a 213 GLN cc_start: 0.8554 (tp40) cc_final: 0.8132 (tp40) REVERT: 0a 221 MET cc_start: 0.7505 (tpt) cc_final: 0.7135 (tpt) REVERT: 0a 222 MET cc_start: 0.7890 (mmp) cc_final: 0.7469 (mmp) REVERT: 0a 250 ILE cc_start: 0.9027 (mt) cc_final: 0.8763 (mm) REVERT: 0a 251 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8230 (mt-10) REVERT: 0a 252 SER cc_start: 0.8501 (p) cc_final: 0.7806 (p) REVERT: 0a 279 LYS cc_start: 0.8760 (pttt) cc_final: 0.8498 (tttt) REVERT: 0b 9 TYR cc_start: 0.4149 (m-10) cc_final: 0.2969 (t80) REVERT: 0b 16 GLN cc_start: 0.8270 (mm-40) cc_final: 0.7852 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8178 (m100) cc_final: 0.7431 (m100) REVERT: 0b 27 TYR cc_start: 0.7845 (m-80) cc_final: 0.7564 (m-80) REVERT: 0b 29 ASN cc_start: 0.8625 (m-40) cc_final: 0.8338 (m-40) REVERT: 0b 33 SER cc_start: 0.9057 (m) cc_final: 0.8763 (p) REVERT: 0b 37 GLN cc_start: 0.7295 (tm-30) cc_final: 0.7071 (tm-30) REVERT: 0b 39 PHE cc_start: 0.5857 (m-80) cc_final: 0.5561 (m-80) REVERT: 0b 101 GLN cc_start: 0.7387 (tm130) cc_final: 0.7153 (tm-30) REVERT: 0b 121 ILE cc_start: 0.7868 (mt) cc_final: 0.7659 (mt) REVERT: 0b 132 PRO cc_start: 0.8733 (Cg_exo) cc_final: 0.8454 (Cg_endo) REVERT: 0b 135 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7653 (mt-10) REVERT: 0b 141 LEU cc_start: 0.8552 (mt) cc_final: 0.8256 (mt) REVERT: 0b 144 LEU cc_start: 0.9144 (mt) cc_final: 0.8900 (mt) REVERT: 0b 145 LYS cc_start: 0.8726 (ttmm) cc_final: 0.8012 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8935 (mt) cc_final: 0.8627 (mt) REVERT: 0b 151 ASN cc_start: 0.8549 (m110) cc_final: 0.7837 (t0) REVERT: 0b 162 ARG cc_start: 0.7691 (mtm-85) cc_final: 0.7440 (mtm-85) REVERT: 0b 176 ASN cc_start: 0.7733 (t0) cc_final: 0.7527 (t0) REVERT: 0b 196 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8358 (tt) REVERT: 0b 200 LYS cc_start: 0.9073 (tppp) cc_final: 0.8807 (tppp) REVERT: 0b 207 VAL cc_start: 0.8546 (t) cc_final: 0.8335 (t) REVERT: 0b 213 GLN cc_start: 0.8520 (tp40) cc_final: 0.8276 (tp40) REVERT: 0b 218 TRP cc_start: 0.8565 (m100) cc_final: 0.8318 (m100) REVERT: 0b 222 MET cc_start: 0.8061 (mmp) cc_final: 0.7091 (mmp) REVERT: 0b 250 ILE cc_start: 0.8974 (mt) cc_final: 0.8700 (mm) REVERT: 0b 252 SER cc_start: 0.8512 (p) cc_final: 0.8219 (p) REVERT: 0b 262 GLU cc_start: 0.7319 (mt-10) cc_final: 0.6724 (mm-30) REVERT: 0b 266 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7145 (mm-30) REVERT: 0b 279 LYS cc_start: 0.8700 (pttt) cc_final: 0.8417 (tttt) REVERT: 0c 16 GLN cc_start: 0.7980 (mm110) cc_final: 0.7436 (mm110) REVERT: 0c 30 TYR cc_start: 0.8356 (t80) cc_final: 0.7834 (t80) REVERT: 0c 32 GLN cc_start: 0.8260 (tp40) cc_final: 0.7819 (pt0) REVERT: 0c 33 SER cc_start: 0.9075 (m) cc_final: 0.8861 (p) REVERT: 0c 39 PHE cc_start: 0.5999 (m-10) cc_final: 0.4257 (m-10) REVERT: 0c 65 PHE cc_start: 0.7022 (t80) cc_final: 0.6815 (t80) REVERT: 0c 77 ASN cc_start: 0.7004 (OUTLIER) cc_final: 0.6562 (p0) REVERT: 0c 132 PRO cc_start: 0.8602 (Cg_exo) cc_final: 0.8373 (Cg_endo) REVERT: 0c 137 PHE cc_start: 0.8200 (m-10) cc_final: 0.7712 (m-10) REVERT: 0c 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.7804 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9126 (mt) cc_final: 0.8774 (mt) REVERT: 0c 148 ILE cc_start: 0.8992 (mt) cc_final: 0.8737 (mt) REVERT: 0c 151 ASN cc_start: 0.8341 (m110) cc_final: 0.7965 (t0) REVERT: 0c 177 GLN cc_start: 0.8295 (mt0) cc_final: 0.8058 (mt0) REVERT: 0c 207 VAL cc_start: 0.8330 (t) cc_final: 0.8090 (t) REVERT: 0c 213 GLN cc_start: 0.8489 (tp40) cc_final: 0.8167 (tp40) REVERT: 0c 261 ARG cc_start: 0.7702 (mmt-90) cc_final: 0.7481 (mpt180) REVERT: 0c 262 GLU cc_start: 0.7443 (mt-10) cc_final: 0.7076 (mm-30) REVERT: 0c 266 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7548 (mm-30) REVERT: 0c 277 LYS cc_start: 0.8357 (mttt) cc_final: 0.7844 (mppt) REVERT: 0c 281 ARG cc_start: 0.7563 (ttm170) cc_final: 0.7334 (mtt-85) REVERT: 0d 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7670 (mm-40) REVERT: 0d 23 TRP cc_start: 0.7895 (t-100) cc_final: 0.7581 (t-100) REVERT: 0d 29 ASN cc_start: 0.8337 (m-40) cc_final: 0.7984 (m-40) REVERT: 0d 33 SER cc_start: 0.8947 (m) cc_final: 0.8578 (p) REVERT: 0d 42 GLU cc_start: 0.5240 (mt-10) cc_final: 0.4795 (mt-10) REVERT: 0d 57 ILE cc_start: 0.8576 (mt) cc_final: 0.8356 (mm) REVERT: 0d 104 PHE cc_start: 0.6658 (m-10) cc_final: 0.6248 (m-80) REVERT: 0d 121 ILE cc_start: 0.8090 (mt) cc_final: 0.7816 (mt) REVERT: 0d 134 LEU cc_start: 0.8729 (mt) cc_final: 0.8462 (mt) REVERT: 0d 145 LYS cc_start: 0.8804 (ttmm) cc_final: 0.8056 (ttmm) REVERT: 0d 148 ILE cc_start: 0.8770 (mt) cc_final: 0.8514 (mt) REVERT: 0d 151 ASN cc_start: 0.8624 (m110) cc_final: 0.7870 (t0) REVERT: 0d 152 GLN cc_start: 0.8502 (tp40) cc_final: 0.8281 (tp40) REVERT: 0d 155 GLN cc_start: 0.8363 (mm-40) cc_final: 0.8060 (mm110) REVERT: 0d 186 PHE cc_start: 0.5435 (OUTLIER) cc_final: 0.3920 (t80) REVERT: 0d 206 VAL cc_start: 0.8659 (m) cc_final: 0.8365 (t) REVERT: 0d 209 LYS cc_start: 0.9111 (mtmt) cc_final: 0.8887 (mtmt) REVERT: 0d 210 LEU cc_start: 0.8997 (mt) cc_final: 0.8637 (mt) REVERT: 0d 211 ASN cc_start: 0.8515 (m110) cc_final: 0.8154 (m-40) REVERT: 0d 213 GLN cc_start: 0.8603 (tp40) cc_final: 0.8155 (tp40) REVERT: 0d 221 MET cc_start: 0.7592 (tpt) cc_final: 0.7222 (tpt) REVERT: 0d 222 MET cc_start: 0.8017 (mmp) cc_final: 0.7525 (mmp) REVERT: 0d 250 ILE cc_start: 0.9054 (mt) cc_final: 0.8781 (mm) REVERT: 0d 251 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8005 (mt-10) REVERT: 0d 252 SER cc_start: 0.8458 (p) cc_final: 0.7850 (p) REVERT: 0e 9 TYR cc_start: 0.4263 (m-10) cc_final: 0.2918 (t80) REVERT: 0e 16 GLN cc_start: 0.8210 (mm-40) cc_final: 0.7913 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8286 (m100) cc_final: 0.7820 (t-100) REVERT: 0e 29 ASN cc_start: 0.8661 (m-40) cc_final: 0.8257 (m-40) REVERT: 0e 30 TYR cc_start: 0.8355 (t80) cc_final: 0.7599 (t80) REVERT: 0e 33 SER cc_start: 0.9061 (m) cc_final: 0.8677 (p) REVERT: 0e 47 THR cc_start: 0.5979 (p) cc_final: 0.5778 (t) REVERT: 0e 135 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7718 (mt-10) REVERT: 0e 137 PHE cc_start: 0.8276 (m-10) cc_final: 0.7970 (m-10) REVERT: 0e 141 LEU cc_start: 0.8602 (mt) cc_final: 0.8303 (mt) REVERT: 0e 144 LEU cc_start: 0.9265 (mt) cc_final: 0.9053 (mt) REVERT: 0e 145 LYS cc_start: 0.8727 (ttmm) cc_final: 0.8085 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8913 (mt) cc_final: 0.8442 (mt) REVERT: 0e 148 ILE cc_start: 0.9050 (mt) cc_final: 0.8762 (mt) REVERT: 0e 149 SER cc_start: 0.8670 (t) cc_final: 0.8348 (p) REVERT: 0e 151 ASN cc_start: 0.8476 (m110) cc_final: 0.7979 (t0) REVERT: 0e 176 ASN cc_start: 0.8088 (t0) cc_final: 0.7815 (t0) REVERT: 0e 200 LYS cc_start: 0.9152 (tppp) cc_final: 0.8843 (tppp) REVERT: 0e 205 TYR cc_start: 0.6750 (t80) cc_final: 0.6153 (t80) REVERT: 0e 213 GLN cc_start: 0.8569 (tp40) cc_final: 0.8331 (tp40) REVERT: 0e 218 TRP cc_start: 0.8649 (m100) cc_final: 0.8005 (m100) REVERT: 0e 221 MET cc_start: 0.7678 (tpt) cc_final: 0.7136 (tpt) REVERT: 0e 222 MET cc_start: 0.8135 (mmp) cc_final: 0.7125 (mmp) REVERT: 0e 252 SER cc_start: 0.8587 (p) cc_final: 0.7963 (p) REVERT: 0e 262 GLU cc_start: 0.7370 (mt-10) cc_final: 0.6740 (mm-30) REVERT: 0e 266 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7174 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8765 (pttt) cc_final: 0.8418 (tttm) REVERT: 0f 9 TYR cc_start: 0.4764 (m-10) cc_final: 0.3096 (t80) REVERT: 0f 14 GLU cc_start: 0.6723 (mm-30) cc_final: 0.6500 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8257 (mm110) cc_final: 0.7859 (pt0) REVERT: 0f 22 ARG cc_start: 0.8443 (tpp-160) cc_final: 0.8054 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8249 (t-100) cc_final: 0.7911 (t-100) REVERT: 0f 27 TYR cc_start: 0.8558 (OUTLIER) cc_final: 0.7880 (t80) REVERT: 0f 29 ASN cc_start: 0.8650 (m-40) cc_final: 0.8386 (m-40) REVERT: 0f 30 TYR cc_start: 0.8399 (t80) cc_final: 0.7626 (t80) REVERT: 0f 32 GLN cc_start: 0.8415 (tp40) cc_final: 0.8126 (pt0) REVERT: 0f 33 SER cc_start: 0.9157 (m) cc_final: 0.8919 (p) REVERT: 0f 103 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: 0f 137 PHE cc_start: 0.8279 (m-10) cc_final: 0.7661 (m-10) REVERT: 0f 144 LEU cc_start: 0.8967 (mt) cc_final: 0.8691 (mt) REVERT: 0f 145 LYS cc_start: 0.8900 (ttmm) cc_final: 0.7942 (ttmm) REVERT: 0f 147 ILE cc_start: 0.8797 (mt) cc_final: 0.8558 (mt) REVERT: 0f 148 ILE cc_start: 0.8922 (mt) cc_final: 0.8616 (mt) REVERT: 0f 151 ASN cc_start: 0.8572 (t0) cc_final: 0.8205 (t0) REVERT: 0f 152 GLN cc_start: 0.8572 (tp40) cc_final: 0.8359 (tp40) REVERT: 0f 176 ASN cc_start: 0.7974 (t0) cc_final: 0.7658 (m-40) REVERT: 0f 196 ILE cc_start: 0.8644 (tt) cc_final: 0.8289 (tt) REVERT: 0f 197 GLU cc_start: 0.8046 (tp30) cc_final: 0.7684 (mp0) REVERT: 0f 200 LYS cc_start: 0.9208 (tppp) cc_final: 0.8743 (tppp) REVERT: 0f 213 GLN cc_start: 0.8551 (tp40) cc_final: 0.8261 (tp40) REVERT: 0f 221 MET cc_start: 0.7279 (tpt) cc_final: 0.7028 (tpt) REVERT: 0f 222 MET cc_start: 0.7797 (mmp) cc_final: 0.7454 (mmp) REVERT: 0f 262 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7001 (mm-30) REVERT: 0f 266 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7361 (mm-30) REVERT: 0f 277 LYS cc_start: 0.8069 (mttt) cc_final: 0.7731 (mppt) REVERT: 0f 279 LYS cc_start: 0.8562 (pttt) cc_final: 0.8310 (tttt) REVERT: 0g 9 TYR cc_start: 0.4916 (m-10) cc_final: 0.3607 (t80) REVERT: 0g 14 GLU cc_start: 0.6826 (mm-30) cc_final: 0.6503 (mp0) REVERT: 0g 16 GLN cc_start: 0.8094 (mm110) cc_final: 0.7652 (mm110) REVERT: 0g 23 TRP cc_start: 0.8108 (t-100) cc_final: 0.7705 (t-100) REVERT: 0g 33 SER cc_start: 0.8926 (m) cc_final: 0.8610 (p) REVERT: 0g 53 LEU cc_start: 0.8483 (mt) cc_final: 0.8225 (mt) REVERT: 0g 56 SER cc_start: 0.8817 (p) cc_final: 0.8594 (p) REVERT: 0g 124 ASN cc_start: 0.8353 (p0) cc_final: 0.7841 (p0) REVERT: 0g 134 LEU cc_start: 0.8610 (mt) cc_final: 0.8330 (mt) REVERT: 0g 135 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7637 (mt-10) REVERT: 0g 145 LYS cc_start: 0.8845 (ttmm) cc_final: 0.8040 (ttmm) REVERT: 0g 148 ILE cc_start: 0.8792 (mt) cc_final: 0.8495 (mt) REVERT: 0g 151 ASN cc_start: 0.8625 (m110) cc_final: 0.7848 (t0) REVERT: 0g 155 GLN cc_start: 0.8227 (mm110) cc_final: 0.7711 (mm110) REVERT: 0g 162 ARG cc_start: 0.7210 (mtm-85) cc_final: 0.7001 (mtm-85) REVERT: 0g 181 ASN cc_start: 0.8348 (m-40) cc_final: 0.7803 (m110) REVERT: 0g 191 LEU cc_start: 0.8411 (tp) cc_final: 0.8121 (pp) REVERT: 0g 207 VAL cc_start: 0.8380 (t) cc_final: 0.7975 (t) REVERT: 0g 210 LEU cc_start: 0.9077 (mt) cc_final: 0.8713 (mt) REVERT: 0g 211 ASN cc_start: 0.8355 (m110) cc_final: 0.8081 (m110) REVERT: 0g 227 ILE cc_start: 0.9042 (tp) cc_final: 0.8830 (tp) REVERT: 0g 252 SER cc_start: 0.8704 (p) cc_final: 0.7491 (p) REVERT: 0g 255 THR cc_start: 0.7902 (p) cc_final: 0.7257 (p) REVERT: 0g 266 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7187 (mm-30) REVERT: 0g 277 LYS cc_start: 0.8110 (mttt) cc_final: 0.7785 (mmtt) REVERT: 0h 9 TYR cc_start: 0.4199 (m-10) cc_final: 0.2864 (t80) REVERT: 0h 16 GLN cc_start: 0.8227 (mm-40) cc_final: 0.7892 (mm-40) REVERT: 0h 17 ARG cc_start: 0.8440 (tmm-80) cc_final: 0.8164 (tmt-80) REVERT: 0h 23 TRP cc_start: 0.8212 (m100) cc_final: 0.7537 (m100) REVERT: 0h 29 ASN cc_start: 0.8623 (m-40) cc_final: 0.8271 (m110) REVERT: 0h 33 SER cc_start: 0.8831 (m) cc_final: 0.8507 (p) REVERT: 0h 37 GLN cc_start: 0.7318 (tm-30) cc_final: 0.7015 (tm-30) REVERT: 0h 39 PHE cc_start: 0.6631 (m-80) cc_final: 0.5295 (m-10) REVERT: 0h 47 THR cc_start: 0.5932 (p) cc_final: 0.5727 (t) REVERT: 0h 73 TYR cc_start: 0.4925 (m-10) cc_final: 0.4250 (m-80) REVERT: 0h 93 PHE cc_start: 0.7174 (t80) cc_final: 0.6921 (t80) REVERT: 0h 101 GLN cc_start: 0.7301 (tm130) cc_final: 0.7060 (tm-30) REVERT: 0h 121 ILE cc_start: 0.7864 (mt) cc_final: 0.7654 (mt) REVERT: 0h 134 LEU cc_start: 0.8601 (mt) cc_final: 0.8291 (mt) REVERT: 0h 135 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7651 (mt-10) REVERT: 0h 145 LYS cc_start: 0.8705 (ttmm) cc_final: 0.7879 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8946 (mt) cc_final: 0.8497 (mt) REVERT: 0h 148 ILE cc_start: 0.9014 (mt) cc_final: 0.8705 (mt) REVERT: 0h 151 ASN cc_start: 0.8597 (m110) cc_final: 0.7846 (t0) REVERT: 0h 176 ASN cc_start: 0.8108 (t0) cc_final: 0.7853 (t0) REVERT: 0h 196 ILE cc_start: 0.8747 (OUTLIER) cc_final: 0.8238 (tt) REVERT: 0h 209 LYS cc_start: 0.8999 (mtmt) cc_final: 0.8554 (ttpt) REVERT: 0h 213 GLN cc_start: 0.8537 (tp40) cc_final: 0.8312 (tp40) REVERT: 0h 222 MET cc_start: 0.8160 (mmp) cc_final: 0.7336 (mmp) REVERT: 0h 227 ILE cc_start: 0.9154 (tp) cc_final: 0.8888 (tp) REVERT: 0h 251 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8103 (mt-10) REVERT: 0i 9 TYR cc_start: 0.4546 (m-10) cc_final: 0.2989 (t80) REVERT: 0i 16 GLN cc_start: 0.8245 (mm110) cc_final: 0.7711 (mm110) REVERT: 0i 22 ARG cc_start: 0.8572 (tpp-160) cc_final: 0.8257 (tpp80) REVERT: 0i 27 TYR cc_start: 0.8500 (OUTLIER) cc_final: 0.7823 (t80) REVERT: 0i 29 ASN cc_start: 0.8677 (m-40) cc_final: 0.8383 (m-40) REVERT: 0i 30 TYR cc_start: 0.8398 (t80) cc_final: 0.7698 (t80) REVERT: 0i 33 SER cc_start: 0.9116 (m) cc_final: 0.8902 (p) REVERT: 0i 36 TYR cc_start: 0.7222 (m-10) cc_final: 0.6732 (m-10) REVERT: 0i 104 PHE cc_start: 0.6404 (m-10) cc_final: 0.6164 (m-80) REVERT: 0i 134 LEU cc_start: 0.8605 (mt) cc_final: 0.8360 (mt) REVERT: 0i 137 PHE cc_start: 0.8270 (m-10) cc_final: 0.7652 (m-10) REVERT: 0i 141 LEU cc_start: 0.8684 (mt) cc_final: 0.6658 (mt) REVERT: 0i 144 LEU cc_start: 0.8972 (mt) cc_final: 0.8713 (mt) REVERT: 0i 145 LYS cc_start: 0.8827 (ttmm) cc_final: 0.8343 (ttmm) REVERT: 0i 147 ILE cc_start: 0.8988 (mt) cc_final: 0.8640 (mt) REVERT: 0i 148 ILE cc_start: 0.8919 (mt) cc_final: 0.8481 (mt) REVERT: 0i 151 ASN cc_start: 0.8283 (m110) cc_final: 0.7834 (t0) REVERT: 0i 152 GLN cc_start: 0.8519 (tp40) cc_final: 0.8278 (tp40) REVERT: 0i 164 ASN cc_start: 0.7847 (p0) cc_final: 0.7536 (p0) REVERT: 0i 207 VAL cc_start: 0.8481 (t) cc_final: 0.7959 (t) REVERT: 0i 221 MET cc_start: 0.7264 (tpt) cc_final: 0.7052 (tpt) REVERT: 0i 222 MET cc_start: 0.7813 (mmp) cc_final: 0.7536 (mmp) REVERT: 0i 262 GLU cc_start: 0.7360 (mt-10) cc_final: 0.7007 (mm-30) REVERT: 0i 266 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7516 (mm-30) REVERT: 0j 9 TYR cc_start: 0.4681 (m-10) cc_final: 0.3021 (t80) REVERT: 0j 11 SER cc_start: 0.8395 (t) cc_final: 0.8171 (p) REVERT: 0j 16 GLN cc_start: 0.8292 (mm110) cc_final: 0.7734 (mm110) REVERT: 0j 22 ARG cc_start: 0.8557 (tpp-160) cc_final: 0.8265 (tpp80) REVERT: 0j 29 ASN cc_start: 0.8572 (m-40) cc_final: 0.8330 (m-40) REVERT: 0j 30 TYR cc_start: 0.8404 (t80) cc_final: 0.7648 (t80) REVERT: 0j 32 GLN cc_start: 0.8350 (tp40) cc_final: 0.8090 (pt0) REVERT: 0j 33 SER cc_start: 0.9189 (m) cc_final: 0.8953 (p) REVERT: 0j 77 ASN cc_start: 0.6897 (OUTLIER) cc_final: 0.6450 (p0) REVERT: 0j 144 LEU cc_start: 0.8996 (mt) cc_final: 0.8718 (mt) REVERT: 0j 145 LYS cc_start: 0.8852 (ttmm) cc_final: 0.8367 (ttmm) REVERT: 0j 147 ILE cc_start: 0.8921 (mt) cc_final: 0.8643 (mt) REVERT: 0j 148 ILE cc_start: 0.8969 (mt) cc_final: 0.8289 (mt) REVERT: 0j 151 ASN cc_start: 0.8512 (t0) cc_final: 0.8111 (t0) REVERT: 0j 152 GLN cc_start: 0.8613 (tp40) cc_final: 0.8360 (tp40) REVERT: 0j 162 ARG cc_start: 0.7597 (mtm-85) cc_final: 0.7391 (mtm-85) REVERT: 0j 181 ASN cc_start: 0.8295 (m-40) cc_final: 0.8029 (m-40) REVERT: 0j 207 VAL cc_start: 0.8635 (t) cc_final: 0.7957 (t) REVERT: 0j 209 LYS cc_start: 0.9007 (mttt) cc_final: 0.8785 (mttt) REVERT: 0j 213 GLN cc_start: 0.8526 (tp40) cc_final: 0.8196 (tp40) REVERT: 0j 262 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7221 (mm-30) REVERT: 0j 266 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7499 (mm-30) REVERT: 0j 277 LYS cc_start: 0.8280 (mttt) cc_final: 0.7798 (mppt) REVERT: 0k 16 GLN cc_start: 0.8329 (mm-40) cc_final: 0.7947 (mm-40) REVERT: 0k 23 TRP cc_start: 0.8235 (m100) cc_final: 0.7822 (t-100) REVERT: 0k 29 ASN cc_start: 0.8656 (m-40) cc_final: 0.8283 (m110) REVERT: 0k 30 TYR cc_start: 0.8382 (t80) cc_final: 0.7706 (t80) REVERT: 0k 33 SER cc_start: 0.9077 (m) cc_final: 0.8726 (p) REVERT: 0k 37 GLN cc_start: 0.7285 (tm-30) cc_final: 0.6973 (tm-30) REVERT: 0k 39 PHE cc_start: 0.6900 (m-10) cc_final: 0.5975 (m-10) REVERT: 0k 47 THR cc_start: 0.6121 (p) cc_final: 0.5891 (t) REVERT: 0k 134 LEU cc_start: 0.8589 (mt) cc_final: 0.8307 (mt) REVERT: 0k 135 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7697 (mt-10) REVERT: 0k 141 LEU cc_start: 0.8577 (mt) cc_final: 0.8287 (mt) REVERT: 0k 145 LYS cc_start: 0.8697 (ttmm) cc_final: 0.7989 (ttmm) REVERT: 0k 147 ILE cc_start: 0.8938 (mt) cc_final: 0.8409 (mt) REVERT: 0k 151 ASN cc_start: 0.8612 (m110) cc_final: 0.7899 (t0) REVERT: 0k 164 ASN cc_start: 0.7769 (p0) cc_final: 0.7420 (p0) REVERT: 0k 196 ILE cc_start: 0.8711 (OUTLIER) cc_final: 0.8423 (tt) REVERT: 0k 200 LYS cc_start: 0.9200 (tppp) cc_final: 0.8895 (tppp) REVERT: 0k 205 TYR cc_start: 0.6682 (t80) cc_final: 0.6175 (t80) REVERT: 0k 250 ILE cc_start: 0.8991 (mt) cc_final: 0.8681 (mm) REVERT: 0k 251 GLU cc_start: 0.8618 (mt-10) cc_final: 0.8186 (mt-10) REVERT: 0k 261 ARG cc_start: 0.7545 (mmt-90) cc_final: 0.7286 (mmt-90) REVERT: 0k 262 GLU cc_start: 0.7329 (mt-10) cc_final: 0.6651 (mm-30) REVERT: 0k 266 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7068 (mm-30) REVERT: 0k 279 LYS cc_start: 0.8762 (pttt) cc_final: 0.8391 (tttt) REVERT: 0l 16 GLN cc_start: 0.8265 (mm-40) cc_final: 0.7705 (mm-40) REVERT: 0l 19 LYS cc_start: 0.9022 (tttt) cc_final: 0.8783 (tttt) REVERT: 0l 23 TRP cc_start: 0.7886 (t-100) cc_final: 0.7201 (t-100) REVERT: 0l 29 ASN cc_start: 0.8276 (m-40) cc_final: 0.7964 (m-40) REVERT: 0l 33 SER cc_start: 0.8933 (m) cc_final: 0.8562 (p) REVERT: 0l 42 GLU cc_start: 0.5107 (mt-10) cc_final: 0.4723 (mt-10) REVERT: 0l 92 VAL cc_start: 0.8457 (m) cc_final: 0.8253 (p) REVERT: 0l 103 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7543 (tt0) REVERT: 0l 104 PHE cc_start: 0.6600 (m-10) cc_final: 0.6268 (m-80) REVERT: 0l 134 LEU cc_start: 0.8748 (mt) cc_final: 0.8487 (mt) REVERT: 0l 145 LYS cc_start: 0.8829 (ttmm) cc_final: 0.8203 (ttmm) REVERT: 0l 148 ILE cc_start: 0.8724 (mt) cc_final: 0.8454 (mt) REVERT: 0l 149 SER cc_start: 0.8587 (t) cc_final: 0.8309 (p) REVERT: 0l 151 ASN cc_start: 0.8655 (m110) cc_final: 0.7798 (t0) REVERT: 0l 155 GLN cc_start: 0.8357 (mm-40) cc_final: 0.7976 (mm110) REVERT: 0l 162 ARG cc_start: 0.7284 (mtm-85) cc_final: 0.7080 (mtm-85) REVERT: 0l 164 ASN cc_start: 0.7995 (p0) cc_final: 0.7362 (p0) REVERT: 0l 221 MET cc_start: 0.7569 (tpt) cc_final: 0.7224 (tpt) REVERT: 0l 222 MET cc_start: 0.8002 (mmp) cc_final: 0.7646 (mmp) REVERT: 0l 251 GLU cc_start: 0.8553 (mt-10) cc_final: 0.7889 (mt-10) REVERT: 0l 252 SER cc_start: 0.8572 (p) cc_final: 0.7892 (p) REVERT: 0l 255 THR cc_start: 0.7851 (p) cc_final: 0.7576 (p) REVERT: 0l 266 GLU cc_start: 0.7302 (mm-30) cc_final: 0.7098 (mm-30) outliers start: 102 outliers final: 52 residues processed: 1580 average time/residue: 0.4468 time to fit residues: 1100.9169 Evaluate side-chains 1459 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 1397 time to evaluate : 3.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 77 ASN Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 198 VAL Chi-restraints excluded: chain 0a residue 215 ASN Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 196 ILE Chi-restraints excluded: chain 0c residue 70 VAL Chi-restraints excluded: chain 0c residue 77 ASN Chi-restraints excluded: chain 0c residue 119 VAL Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 215 ASN Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 70 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 186 PHE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 215 ASN Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 119 VAL Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 215 ASN Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 70 VAL Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 103 GLU Chi-restraints excluded: chain 0h residue 196 ILE Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 219 ASN Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 119 VAL Chi-restraints excluded: chain 0i residue 160 LEU Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 77 ASN Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 198 VAL Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 159 VAL Chi-restraints excluded: chain 0k residue 196 ILE Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 103 GLU Chi-restraints excluded: chain 0l residue 159 VAL Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 215 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 250 optimal weight: 0.0670 chunk 226 optimal weight: 0.5980 chunk 1 optimal weight: 0.9980 chunk 256 optimal weight: 2.9990 chunk 309 optimal weight: 1.9990 chunk 135 optimal weight: 0.5980 chunk 165 optimal weight: 0.0270 chunk 292 optimal weight: 0.9990 chunk 92 optimal weight: 0.7980 chunk 166 optimal weight: 0.7980 chunk 113 optimal weight: 0.8980 overall best weight: 0.4176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 219 ASN 0b 21 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 249 GLN ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 219 ASN ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 181 ASN ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 211 ASN 0g 16 GLN ** 0g 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 152 GLN ** 0h 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 59 GLN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 211 ASN ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 249 GLN 0j 16 GLN ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 211 ASN 0k 58 HIS ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN 0l 211 ASN 0l 219 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4096 r_free = 0.4096 target = 0.149067 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.130524 restraints weight = 66855.717| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.133412 restraints weight = 43003.995| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.135415 restraints weight = 31679.789| |-----------------------------------------------------------------------------| r_work (final): 0.3947 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6819 moved from start: 0.6401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 27456 Z= 0.172 Angle : 0.661 10.792 37236 Z= 0.350 Chirality : 0.046 0.210 4032 Planarity : 0.004 0.048 4896 Dihedral : 5.317 26.487 3660 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 16.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 4.08 % Allowed : 20.85 % Favored : 75.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.14), residues: 3312 helix: -0.33 (0.12), residues: 1704 sheet: -3.70 (0.19), residues: 384 loop : -1.14 (0.18), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP0j 218 HIS 0.003 0.001 HIS0l 188 PHE 0.027 0.002 PHE0d 137 TYR 0.021 0.002 TYR0l 73 ARG 0.007 0.001 ARG0a 261 Details of bonding type rmsd hydrogen bonds : bond 0.03658 ( 1272) hydrogen bonds : angle 4.80753 ( 3672) covalent geometry : bond 0.00368 (27456) covalent geometry : angle 0.66092 (37236) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1560 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1445 time to evaluate : 4.844 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8145 (mm-40) cc_final: 0.7573 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8345 (tpp-160) cc_final: 0.8045 (tpp80) REVERT: 0a 23 TRP cc_start: 0.8047 (t-100) cc_final: 0.6890 (t-100) REVERT: 0a 33 SER cc_start: 0.8853 (m) cc_final: 0.8432 (p) REVERT: 0a 37 GLN cc_start: 0.6686 (tm-30) cc_final: 0.5910 (tm-30) REVERT: 0a 39 PHE cc_start: 0.6028 (m-10) cc_final: 0.5355 (m-10) REVERT: 0a 52 PHE cc_start: 0.8128 (t80) cc_final: 0.7925 (t80) REVERT: 0a 121 ILE cc_start: 0.7995 (mt) cc_final: 0.7767 (mt) REVERT: 0a 124 ASN cc_start: 0.8415 (p0) cc_final: 0.7930 (p0) REVERT: 0a 134 LEU cc_start: 0.8687 (mt) cc_final: 0.8445 (mt) REVERT: 0a 145 LYS cc_start: 0.8848 (ttmm) cc_final: 0.8140 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8803 (mt) cc_final: 0.8576 (mt) REVERT: 0a 152 GLN cc_start: 0.8227 (tp40) cc_final: 0.7995 (tp40) REVERT: 0a 162 ARG cc_start: 0.7858 (mtm-85) cc_final: 0.7592 (mtm-85) REVERT: 0a 177 GLN cc_start: 0.8556 (tt0) cc_final: 0.7975 (tt0) REVERT: 0a 205 TYR cc_start: 0.5860 (t80) cc_final: 0.5346 (t80) REVERT: 0a 222 MET cc_start: 0.8090 (mmp) cc_final: 0.7718 (mmp) REVERT: 0a 250 ILE cc_start: 0.9051 (mt) cc_final: 0.8808 (mm) REVERT: 0a 252 SER cc_start: 0.8834 (p) cc_final: 0.8004 (p) REVERT: 0a 262 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7345 (mm-30) REVERT: 0a 277 LYS cc_start: 0.7580 (OUTLIER) cc_final: 0.7326 (mmtt) REVERT: 0b 9 TYR cc_start: 0.3923 (m-10) cc_final: 0.2547 (t80) REVERT: 0b 16 GLN cc_start: 0.8323 (mm-40) cc_final: 0.8017 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8518 (m100) cc_final: 0.7743 (m100) REVERT: 0b 29 ASN cc_start: 0.8629 (m-40) cc_final: 0.8280 (m110) REVERT: 0b 30 TYR cc_start: 0.8336 (t80) cc_final: 0.7429 (t80) REVERT: 0b 33 SER cc_start: 0.8911 (m) cc_final: 0.8651 (p) REVERT: 0b 39 PHE cc_start: 0.5933 (m-80) cc_final: 0.5671 (m-80) REVERT: 0b 93 PHE cc_start: 0.7675 (t80) cc_final: 0.7387 (t80) REVERT: 0b 107 TYR cc_start: 0.6114 (m-10) cc_final: 0.5634 (m-80) REVERT: 0b 145 LYS cc_start: 0.8725 (ttmm) cc_final: 0.7719 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8923 (mt) cc_final: 0.8619 (mt) REVERT: 0b 151 ASN cc_start: 0.8392 (m110) cc_final: 0.7704 (t0) REVERT: 0b 162 ARG cc_start: 0.7656 (mtm-85) cc_final: 0.7374 (mtm-85) REVERT: 0b 186 PHE cc_start: 0.6403 (OUTLIER) cc_final: 0.6104 (t80) REVERT: 0b 205 TYR cc_start: 0.7038 (t80) cc_final: 0.6346 (t80) REVERT: 0b 213 GLN cc_start: 0.8531 (tp40) cc_final: 0.8253 (tp40) REVERT: 0b 218 TRP cc_start: 0.8579 (m100) cc_final: 0.8202 (m100) REVERT: 0b 220 GLU cc_start: 0.8134 (tt0) cc_final: 0.7651 (tm-30) REVERT: 0b 221 MET cc_start: 0.7415 (tpt) cc_final: 0.7198 (tpt) REVERT: 0b 222 MET cc_start: 0.8124 (mmp) cc_final: 0.7641 (mmp) REVERT: 0b 250 ILE cc_start: 0.8991 (mt) cc_final: 0.8696 (mm) REVERT: 0b 267 LYS cc_start: 0.8165 (tptt) cc_final: 0.7916 (tptp) REVERT: 0b 279 LYS cc_start: 0.8665 (pttt) cc_final: 0.8245 (tttt) REVERT: 0c 16 GLN cc_start: 0.8248 (mm110) cc_final: 0.7652 (mm110) REVERT: 0c 23 TRP cc_start: 0.8269 (m100) cc_final: 0.7813 (m100) REVERT: 0c 30 TYR cc_start: 0.8428 (t80) cc_final: 0.7628 (t80) REVERT: 0c 33 SER cc_start: 0.9026 (m) cc_final: 0.8581 (p) REVERT: 0c 39 PHE cc_start: 0.5649 (m-10) cc_final: 0.5435 (m-80) REVERT: 0c 52 PHE cc_start: 0.8020 (t80) cc_final: 0.7790 (t80) REVERT: 0c 134 LEU cc_start: 0.8453 (mt) cc_final: 0.8235 (mt) REVERT: 0c 137 PHE cc_start: 0.8476 (m-10) cc_final: 0.8027 (m-10) REVERT: 0c 141 LEU cc_start: 0.8906 (mt) cc_final: 0.8592 (mt) REVERT: 0c 144 LEU cc_start: 0.8962 (mt) cc_final: 0.8719 (mt) REVERT: 0c 145 LYS cc_start: 0.8775 (ttmm) cc_final: 0.8031 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9162 (mt) cc_final: 0.8777 (mt) REVERT: 0c 148 ILE cc_start: 0.8913 (mt) cc_final: 0.8692 (mt) REVERT: 0c 151 ASN cc_start: 0.8162 (m110) cc_final: 0.7819 (t0) REVERT: 0c 177 GLN cc_start: 0.8167 (mt0) cc_final: 0.7909 (mt0) REVERT: 0c 196 ILE cc_start: 0.8744 (mm) cc_final: 0.8489 (tp) REVERT: 0c 200 LYS cc_start: 0.9054 (tppp) cc_final: 0.8850 (tppp) REVERT: 0c 213 GLN cc_start: 0.8567 (tp40) cc_final: 0.8207 (tp40) REVERT: 0c 222 MET cc_start: 0.7795 (mmp) cc_final: 0.7119 (mmp) REVERT: 0c 262 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7077 (mm-30) REVERT: 0c 266 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7333 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8614 (tttt) cc_final: 0.8342 (tmtt) REVERT: 0d 16 GLN cc_start: 0.8215 (mm-40) cc_final: 0.7583 (mm-40) REVERT: 0d 23 TRP cc_start: 0.8049 (t-100) cc_final: 0.7256 (t-100) REVERT: 0d 27 TYR cc_start: 0.8424 (OUTLIER) cc_final: 0.7622 (t80) REVERT: 0d 33 SER cc_start: 0.8895 (m) cc_final: 0.8553 (p) REVERT: 0d 37 GLN cc_start: 0.6965 (tm-30) cc_final: 0.6249 (tm-30) REVERT: 0d 39 PHE cc_start: 0.6121 (m-10) cc_final: 0.5819 (m-10) REVERT: 0d 45 PRO cc_start: 0.4873 (Cg_endo) cc_final: 0.4402 (Cg_exo) REVERT: 0d 52 PHE cc_start: 0.8108 (t80) cc_final: 0.7896 (t80) REVERT: 0d 121 ILE cc_start: 0.8036 (mt) cc_final: 0.7733 (mt) REVERT: 0d 124 ASN cc_start: 0.8442 (p0) cc_final: 0.7742 (p0) REVERT: 0d 134 LEU cc_start: 0.8668 (mt) cc_final: 0.8417 (mt) REVERT: 0d 145 LYS cc_start: 0.8793 (ttmm) cc_final: 0.8123 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8672 (m110) cc_final: 0.8051 (t0) REVERT: 0d 155 GLN cc_start: 0.8191 (mm-40) cc_final: 0.7919 (mm110) REVERT: 0d 162 ARG cc_start: 0.7733 (mtm-85) cc_final: 0.7491 (mtm-85) REVERT: 0d 181 ASN cc_start: 0.8260 (m-40) cc_final: 0.7547 (m-40) REVERT: 0d 186 PHE cc_start: 0.5252 (OUTLIER) cc_final: 0.4080 (t80) REVERT: 0d 211 ASN cc_start: 0.8379 (m110) cc_final: 0.8131 (m-40) REVERT: 0d 222 MET cc_start: 0.8066 (mmp) cc_final: 0.7692 (mmp) REVERT: 0d 262 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7359 (mm-30) REVERT: 0e 9 TYR cc_start: 0.4541 (m-10) cc_final: 0.2948 (t80) REVERT: 0e 16 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7893 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8507 (m100) cc_final: 0.7779 (m100) REVERT: 0e 29 ASN cc_start: 0.8632 (m-40) cc_final: 0.8267 (m-40) REVERT: 0e 30 TYR cc_start: 0.8409 (t80) cc_final: 0.7651 (t80) REVERT: 0e 33 SER cc_start: 0.8931 (m) cc_final: 0.8670 (p) REVERT: 0e 37 GLN cc_start: 0.7571 (tm-30) cc_final: 0.7179 (tt0) REVERT: 0e 52 PHE cc_start: 0.7746 (t80) cc_final: 0.7499 (t80) REVERT: 0e 137 PHE cc_start: 0.8051 (m-10) cc_final: 0.7758 (m-10) REVERT: 0e 145 LYS cc_start: 0.8731 (ttmm) cc_final: 0.7653 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8924 (mt) cc_final: 0.8467 (mt) REVERT: 0e 148 ILE cc_start: 0.8939 (mt) cc_final: 0.8663 (mt) REVERT: 0e 151 ASN cc_start: 0.8320 (m110) cc_final: 0.7723 (t0) REVERT: 0e 176 ASN cc_start: 0.7997 (t0) cc_final: 0.7743 (t0) REVERT: 0e 186 PHE cc_start: 0.6615 (OUTLIER) cc_final: 0.6308 (t80) REVERT: 0e 200 LYS cc_start: 0.9121 (tppp) cc_final: 0.8909 (tppp) REVERT: 0e 213 GLN cc_start: 0.8601 (tp40) cc_final: 0.8296 (tp40) REVERT: 0e 218 TRP cc_start: 0.8602 (m100) cc_final: 0.8309 (m100) REVERT: 0e 221 MET cc_start: 0.7495 (tpt) cc_final: 0.7172 (tpt) REVERT: 0e 222 MET cc_start: 0.8165 (mmp) cc_final: 0.7689 (mmp) REVERT: 0e 267 LYS cc_start: 0.8545 (tppt) cc_final: 0.7933 (tppt) REVERT: 0e 277 LYS cc_start: 0.7379 (mppt) cc_final: 0.7042 (mmtt) REVERT: 0e 279 LYS cc_start: 0.8730 (pttt) cc_final: 0.8474 (pttt) REVERT: 0f 16 GLN cc_start: 0.8309 (mm110) cc_final: 0.7553 (mm110) REVERT: 0f 22 ARG cc_start: 0.8450 (tpp-160) cc_final: 0.8218 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8412 (t-100) cc_final: 0.7649 (t-100) REVERT: 0f 30 TYR cc_start: 0.8418 (t80) cc_final: 0.7737 (t80) REVERT: 0f 33 SER cc_start: 0.9085 (m) cc_final: 0.8714 (p) REVERT: 0f 52 PHE cc_start: 0.7951 (t80) cc_final: 0.7718 (t80) REVERT: 0f 134 LEU cc_start: 0.8580 (mt) cc_final: 0.8297 (mt) REVERT: 0f 137 PHE cc_start: 0.8403 (m-10) cc_final: 0.8168 (m-10) REVERT: 0f 144 LEU cc_start: 0.9024 (mt) cc_final: 0.8698 (mt) REVERT: 0f 145 LYS cc_start: 0.8759 (ttmm) cc_final: 0.7717 (ttmm) REVERT: 0f 148 ILE cc_start: 0.8850 (mt) cc_final: 0.8544 (mt) REVERT: 0f 152 GLN cc_start: 0.8279 (tp40) cc_final: 0.7983 (tp40) REVERT: 0f 196 ILE cc_start: 0.8861 (tt) cc_final: 0.8499 (tt) REVERT: 0f 222 MET cc_start: 0.8043 (mmp) cc_final: 0.7382 (mmp) REVERT: 0f 253 SER cc_start: 0.7989 (t) cc_final: 0.7634 (t) REVERT: 0f 277 LYS cc_start: 0.8457 (mttt) cc_final: 0.8252 (mmtt) REVERT: 0g 16 GLN cc_start: 0.8143 (mm-40) cc_final: 0.7362 (mm-40) REVERT: 0g 17 ARG cc_start: 0.8282 (tmt-80) cc_final: 0.7700 (tmt-80) REVERT: 0g 23 TRP cc_start: 0.8038 (t-100) cc_final: 0.7652 (t-100) REVERT: 0g 30 TYR cc_start: 0.8337 (t80) cc_final: 0.7520 (t80) REVERT: 0g 33 SER cc_start: 0.8929 (m) cc_final: 0.8541 (p) REVERT: 0g 37 GLN cc_start: 0.7006 (tm-30) cc_final: 0.6273 (tm-30) REVERT: 0g 39 PHE cc_start: 0.6138 (m-10) cc_final: 0.5797 (m-80) REVERT: 0g 124 ASN cc_start: 0.8378 (p0) cc_final: 0.7914 (p0) REVERT: 0g 134 LEU cc_start: 0.8551 (mt) cc_final: 0.8348 (mt) REVERT: 0g 145 LYS cc_start: 0.8793 (ttmm) cc_final: 0.8316 (ttmm) REVERT: 0g 148 ILE cc_start: 0.8709 (mt) cc_final: 0.8445 (mt) REVERT: 0g 151 ASN cc_start: 0.8577 (m110) cc_final: 0.7568 (t0) REVERT: 0g 155 GLN cc_start: 0.8247 (mm110) cc_final: 0.7586 (mm110) REVERT: 0g 181 ASN cc_start: 0.8346 (m-40) cc_final: 0.7724 (m-40) REVERT: 0g 197 GLU cc_start: 0.7891 (tp30) cc_final: 0.7683 (mp0) REVERT: 0g 200 LYS cc_start: 0.9031 (tppp) cc_final: 0.8495 (tppp) REVERT: 0g 205 TYR cc_start: 0.6736 (t80) cc_final: 0.6440 (t80) REVERT: 0g 207 VAL cc_start: 0.8548 (t) cc_final: 0.8338 (t) REVERT: 0g 210 LEU cc_start: 0.8968 (mt) cc_final: 0.8740 (mt) REVERT: 0g 252 SER cc_start: 0.8754 (p) cc_final: 0.7962 (p) REVERT: 0g 262 GLU cc_start: 0.7429 (mm-30) cc_final: 0.6993 (mm-30) REVERT: 0g 279 LYS cc_start: 0.8768 (tttt) cc_final: 0.8509 (tmtt) REVERT: 0g 281 ARG cc_start: 0.7569 (tpp-160) cc_final: 0.6861 (tpp-160) REVERT: 0h 16 GLN cc_start: 0.8307 (mm-40) cc_final: 0.7979 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8375 (m100) cc_final: 0.7505 (m100) REVERT: 0h 29 ASN cc_start: 0.8617 (m-40) cc_final: 0.8304 (m-40) REVERT: 0h 33 SER cc_start: 0.8834 (m) cc_final: 0.8378 (p) REVERT: 0h 39 PHE cc_start: 0.5750 (m-10) cc_final: 0.5274 (m-10) REVERT: 0h 93 PHE cc_start: 0.7499 (t80) cc_final: 0.6945 (t80) REVERT: 0h 121 ILE cc_start: 0.7901 (mt) cc_final: 0.7676 (mt) REVERT: 0h 145 LYS cc_start: 0.8775 (ttmm) cc_final: 0.7813 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8951 (mt) cc_final: 0.8587 (mt) REVERT: 0h 148 ILE cc_start: 0.8899 (mt) cc_final: 0.8605 (mt) REVERT: 0h 151 ASN cc_start: 0.8436 (m110) cc_final: 0.7776 (t0) REVERT: 0h 176 ASN cc_start: 0.8329 (t0) cc_final: 0.8047 (t0) REVERT: 0h 189 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7771 (mp0) REVERT: 0h 205 TYR cc_start: 0.6823 (t80) cc_final: 0.6153 (t80) REVERT: 0h 213 GLN cc_start: 0.8629 (tp40) cc_final: 0.8379 (tp40) REVERT: 0h 221 MET cc_start: 0.7624 (tpt) cc_final: 0.7119 (tpt) REVERT: 0h 222 MET cc_start: 0.8244 (mmp) cc_final: 0.7566 (mmp) REVERT: 0h 261 ARG cc_start: 0.7618 (mmt-90) cc_final: 0.6343 (mmt-90) REVERT: 0h 267 LYS cc_start: 0.8496 (tptt) cc_final: 0.8156 (tppt) REVERT: 0h 279 LYS cc_start: 0.8783 (pttt) cc_final: 0.8372 (tttt) REVERT: 0i 16 GLN cc_start: 0.8303 (mm110) cc_final: 0.7540 (mm110) REVERT: 0i 23 TRP cc_start: 0.8371 (t-100) cc_final: 0.7800 (t-100) REVERT: 0i 27 TYR cc_start: 0.8574 (m-80) cc_final: 0.7754 (t80) REVERT: 0i 30 TYR cc_start: 0.8493 (t80) cc_final: 0.7651 (t80) REVERT: 0i 32 GLN cc_start: 0.8203 (pt0) cc_final: 0.7777 (pt0) REVERT: 0i 33 SER cc_start: 0.9093 (m) cc_final: 0.8752 (p) REVERT: 0i 36 TYR cc_start: 0.7805 (m-10) cc_final: 0.7381 (m-10) REVERT: 0i 41 TRP cc_start: 0.7533 (m100) cc_final: 0.7309 (m100) REVERT: 0i 52 PHE cc_start: 0.8025 (t80) cc_final: 0.7769 (t80) REVERT: 0i 102 LYS cc_start: 0.7152 (mmmt) cc_final: 0.6678 (mmmt) REVERT: 0i 104 PHE cc_start: 0.6516 (m-10) cc_final: 0.6192 (m-80) REVERT: 0i 134 LEU cc_start: 0.8572 (mt) cc_final: 0.8322 (mt) REVERT: 0i 137 PHE cc_start: 0.8358 (m-10) cc_final: 0.7919 (m-10) REVERT: 0i 141 LEU cc_start: 0.8829 (mt) cc_final: 0.6793 (mt) REVERT: 0i 144 LEU cc_start: 0.9037 (mt) cc_final: 0.8789 (mt) REVERT: 0i 145 LYS cc_start: 0.8764 (ttmm) cc_final: 0.7853 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9051 (mt) cc_final: 0.8835 (mt) REVERT: 0i 148 ILE cc_start: 0.8926 (mt) cc_final: 0.8698 (mt) REVERT: 0i 151 ASN cc_start: 0.8277 (m110) cc_final: 0.7876 (t0) REVERT: 0i 152 GLN cc_start: 0.8508 (tp40) cc_final: 0.8306 (tp40) REVERT: 0i 189 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7807 (mp0) REVERT: 0i 207 VAL cc_start: 0.8427 (t) cc_final: 0.8167 (t) REVERT: 0i 213 GLN cc_start: 0.8656 (tp40) cc_final: 0.8351 (tp40) REVERT: 0i 222 MET cc_start: 0.8116 (mmp) cc_final: 0.7473 (mmp) REVERT: 0i 262 GLU cc_start: 0.7433 (mt-10) cc_final: 0.7036 (mm-30) REVERT: 0i 266 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7402 (mm-30) REVERT: 0i 279 LYS cc_start: 0.8589 (tttt) cc_final: 0.8331 (tmtt) REVERT: 0j 16 GLN cc_start: 0.8345 (mm-40) cc_final: 0.7545 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8406 (tpp-160) cc_final: 0.8175 (tpp80) REVERT: 0j 23 TRP cc_start: 0.8357 (t-100) cc_final: 0.7223 (t-100) REVERT: 0j 29 ASN cc_start: 0.8545 (m-40) cc_final: 0.8305 (m-40) REVERT: 0j 30 TYR cc_start: 0.8428 (t80) cc_final: 0.7655 (t80) REVERT: 0j 33 SER cc_start: 0.9059 (m) cc_final: 0.8797 (p) REVERT: 0j 39 PHE cc_start: 0.5974 (m-10) cc_final: 0.4763 (m-10) REVERT: 0j 45 PRO cc_start: 0.5039 (Cg_endo) cc_final: 0.4813 (Cg_exo) REVERT: 0j 52 PHE cc_start: 0.7859 (t80) cc_final: 0.7635 (t80) REVERT: 0j 137 PHE cc_start: 0.8411 (m-10) cc_final: 0.8195 (m-10) REVERT: 0j 144 LEU cc_start: 0.9100 (mt) cc_final: 0.8889 (mt) REVERT: 0j 145 LYS cc_start: 0.8740 (ttmm) cc_final: 0.7819 (ttmm) REVERT: 0j 147 ILE cc_start: 0.8950 (mt) cc_final: 0.8548 (mt) REVERT: 0j 148 ILE cc_start: 0.8879 (mt) cc_final: 0.8653 (mt) REVERT: 0j 152 GLN cc_start: 0.8432 (tp40) cc_final: 0.8134 (tp40) REVERT: 0j 176 ASN cc_start: 0.7981 (t0) cc_final: 0.7649 (t0) REVERT: 0j 209 LYS cc_start: 0.8901 (mttt) cc_final: 0.8526 (mttt) REVERT: 0j 281 ARG cc_start: 0.8003 (ttm-80) cc_final: 0.7172 (mtt-85) REVERT: 0k 16 GLN cc_start: 0.8333 (mm-40) cc_final: 0.7948 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8642 (m-40) cc_final: 0.8269 (m-40) REVERT: 0k 30 TYR cc_start: 0.8329 (t80) cc_final: 0.7646 (t80) REVERT: 0k 33 SER cc_start: 0.8906 (m) cc_final: 0.8664 (p) REVERT: 0k 39 PHE cc_start: 0.6345 (m-10) cc_final: 0.5952 (m-10) REVERT: 0k 47 THR cc_start: 0.6101 (p) cc_final: 0.5841 (t) REVERT: 0k 52 PHE cc_start: 0.7746 (t80) cc_final: 0.7466 (t80) REVERT: 0k 104 PHE cc_start: 0.6584 (m-80) cc_final: 0.6320 (m-80) REVERT: 0k 107 TYR cc_start: 0.6758 (m-10) cc_final: 0.6433 (m-80) REVERT: 0k 141 LEU cc_start: 0.8711 (mt) cc_final: 0.8100 (mt) REVERT: 0k 145 LYS cc_start: 0.8674 (ttmm) cc_final: 0.8160 (ttmm) REVERT: 0k 147 ILE cc_start: 0.8904 (mt) cc_final: 0.8380 (mt) REVERT: 0k 151 ASN cc_start: 0.8491 (m110) cc_final: 0.7833 (t0) REVERT: 0k 164 ASN cc_start: 0.7245 (p0) cc_final: 0.6936 (p0) REVERT: 0k 200 LYS cc_start: 0.9144 (tppp) cc_final: 0.8774 (tppp) REVERT: 0k 205 TYR cc_start: 0.6676 (t80) cc_final: 0.6166 (t80) REVERT: 0k 249 GLN cc_start: 0.8834 (tt0) cc_final: 0.8592 (tm-30) REVERT: 0k 261 ARG cc_start: 0.7613 (mmt-90) cc_final: 0.7395 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8757 (pttt) cc_final: 0.8498 (pttt) REVERT: 0l 16 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7577 (mm-40) REVERT: 0l 18 GLN cc_start: 0.8349 (tm-30) cc_final: 0.8117 (tm-30) REVERT: 0l 23 TRP cc_start: 0.7978 (t-100) cc_final: 0.7397 (t-100) REVERT: 0l 27 TYR cc_start: 0.8423 (OUTLIER) cc_final: 0.7785 (t80) REVERT: 0l 33 SER cc_start: 0.8879 (m) cc_final: 0.8540 (p) REVERT: 0l 37 GLN cc_start: 0.7001 (tm-30) cc_final: 0.6326 (tm-30) REVERT: 0l 45 PRO cc_start: 0.4933 (Cg_endo) cc_final: 0.4451 (Cg_exo) REVERT: 0l 104 PHE cc_start: 0.6666 (m-10) cc_final: 0.6297 (m-10) REVERT: 0l 134 LEU cc_start: 0.8669 (mt) cc_final: 0.8430 (mt) REVERT: 0l 145 LYS cc_start: 0.8846 (ttmm) cc_final: 0.8317 (ttmm) REVERT: 0l 148 ILE cc_start: 0.8626 (mt) cc_final: 0.8345 (mt) REVERT: 0l 149 SER cc_start: 0.8638 (t) cc_final: 0.8401 (p) REVERT: 0l 151 ASN cc_start: 0.8636 (m110) cc_final: 0.8003 (t0) REVERT: 0l 155 GLN cc_start: 0.8148 (mm-40) cc_final: 0.7904 (mm110) REVERT: 0l 222 MET cc_start: 0.7885 (mmp) cc_final: 0.7601 (mmp) REVERT: 0l 251 GLU cc_start: 0.8346 (mt-10) cc_final: 0.8079 (mt-10) REVERT: 0l 255 THR cc_start: 0.8042 (p) cc_final: 0.7728 (p) REVERT: 0l 262 GLU cc_start: 0.7509 (mm-30) cc_final: 0.7130 (mm-30) REVERT: 0l 266 GLU cc_start: 0.7369 (mm-30) cc_final: 0.7162 (mm-30) REVERT: 0l 281 ARG cc_start: 0.7625 (tpp-160) cc_final: 0.6892 (tpp-160) outliers start: 115 outliers final: 62 residues processed: 1477 average time/residue: 0.4254 time to fit residues: 980.9785 Evaluate side-chains 1444 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 1376 time to evaluate : 5.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 277 LYS Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 186 PHE Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 70 VAL Chi-restraints excluded: chain 0c residue 149 SER Chi-restraints excluded: chain 0c residue 160 LEU Chi-restraints excluded: chain 0c residue 186 PHE Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 70 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 174 VAL Chi-restraints excluded: chain 0d residue 186 PHE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 186 PHE Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 201 THR Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 215 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 103 GLU Chi-restraints excluded: chain 0h residue 201 THR Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0i residue 249 GLN Chi-restraints excluded: chain 0i residue 250 ILE Chi-restraints excluded: chain 0j residue 70 VAL Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 198 VAL Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 225 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 17 optimal weight: 1.9990 chunk 160 optimal weight: 0.4980 chunk 297 optimal weight: 0.7980 chunk 19 optimal weight: 0.5980 chunk 287 optimal weight: 0.2980 chunk 214 optimal weight: 2.9990 chunk 308 optimal weight: 0.0370 chunk 3 optimal weight: 0.9990 chunk 82 optimal weight: 0.8980 chunk 111 optimal weight: 0.8980 chunk 112 optimal weight: 1.9990 overall best weight: 0.4458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 176 ASN 0a 211 ASN 0a 219 ASN 0b 26 HIS ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN 0c 269 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 219 ASN 0e 21 ASN ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 16 GLN 0f 151 ASN 0g 211 ASN 0h 21 ASN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 181 ASN 0i 16 GLN ** 0i 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 59 GLN ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 151 ASN ** 0k 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN 0l 249 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4095 r_free = 0.4095 target = 0.149024 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.129113 restraints weight = 67321.150| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3912 r_free = 0.3912 target = 0.132039 restraints weight = 43963.980| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.133999 restraints weight = 32811.014| |-----------------------------------------------------------------------------| r_work (final): 0.3937 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.7246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 27456 Z= 0.177 Angle : 0.669 11.562 37236 Z= 0.354 Chirality : 0.047 0.223 4032 Planarity : 0.004 0.036 4896 Dihedral : 5.306 24.862 3660 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 17.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 4.15 % Allowed : 23.44 % Favored : 72.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.14), residues: 3312 helix: 0.08 (0.13), residues: 1692 sheet: -3.29 (0.21), residues: 360 loop : -1.07 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP0j 41 HIS 0.004 0.001 HIS0j 188 PHE 0.036 0.002 PHE0a 280 TYR 0.022 0.002 TYR0h 73 ARG 0.006 0.001 ARG0d 281 Details of bonding type rmsd hydrogen bonds : bond 0.03431 ( 1272) hydrogen bonds : angle 4.73716 ( 3672) covalent geometry : bond 0.00389 (27456) covalent geometry : angle 0.66867 (37236) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1526 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 117 poor density : 1409 time to evaluate : 3.808 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: 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: 0a 16 GLN cc_start: 0.8182 (mm-40) cc_final: 0.7600 (mm-40) REVERT: 0a 33 SER cc_start: 0.8860 (m) cc_final: 0.8497 (p) REVERT: 0a 39 PHE cc_start: 0.6049 (m-10) cc_final: 0.5769 (m-10) REVERT: 0a 52 PHE cc_start: 0.8127 (t80) cc_final: 0.7839 (t80) REVERT: 0a 83 GLN cc_start: 0.7099 (pp30) cc_final: 0.6740 (tm-30) REVERT: 0a 104 PHE cc_start: 0.7245 (m-10) cc_final: 0.7026 (m-10) REVERT: 0a 121 ILE cc_start: 0.8064 (mt) cc_final: 0.7841 (mt) REVERT: 0a 124 ASN cc_start: 0.8423 (p0) cc_final: 0.7911 (p0) REVERT: 0a 134 LEU cc_start: 0.8666 (mt) cc_final: 0.8368 (mt) REVERT: 0a 145 LYS cc_start: 0.8940 (ttmm) cc_final: 0.8494 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8802 (mt) cc_final: 0.8601 (mt) REVERT: 0a 151 ASN cc_start: 0.8492 (m110) cc_final: 0.7877 (t0) REVERT: 0a 162 ARG cc_start: 0.7953 (mtm-85) cc_final: 0.7466 (mtm-85) REVERT: 0a 177 GLN cc_start: 0.8559 (tt0) cc_final: 0.7989 (tt0) REVERT: 0a 222 MET cc_start: 0.7955 (mmp) cc_final: 0.7616 (mmp) REVERT: 0a 277 LYS cc_start: 0.7579 (mppt) cc_final: 0.7307 (mmtt) REVERT: 0a 279 LYS cc_start: 0.8662 (pttt) cc_final: 0.8448 (pttt) REVERT: 0b 16 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7929 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8700 (m100) cc_final: 0.7889 (m100) REVERT: 0b 29 ASN cc_start: 0.8724 (m-40) cc_final: 0.8296 (m110) REVERT: 0b 30 TYR cc_start: 0.8322 (t80) cc_final: 0.7631 (t80) REVERT: 0b 41 TRP cc_start: 0.8243 (m100) cc_final: 0.7826 (m100) REVERT: 0b 93 PHE cc_start: 0.7556 (t80) cc_final: 0.7354 (t80) REVERT: 0b 145 LYS cc_start: 0.8821 (ttmm) cc_final: 0.7638 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8907 (mt) cc_final: 0.8612 (mt) REVERT: 0b 151 ASN cc_start: 0.8580 (m110) cc_final: 0.7933 (t0) REVERT: 0b 162 ARG cc_start: 0.7771 (mtm-85) cc_final: 0.7475 (mtm-85) REVERT: 0b 189 GLU cc_start: 0.8289 (mt-10) cc_final: 0.8070 (mp0) REVERT: 0b 205 TYR cc_start: 0.7120 (t80) cc_final: 0.6482 (t80) REVERT: 0b 213 GLN cc_start: 0.8595 (tp40) cc_final: 0.8234 (tp40) REVERT: 0b 221 MET cc_start: 0.7592 (tpt) cc_final: 0.7348 (tpt) REVERT: 0b 222 MET cc_start: 0.8248 (mmp) cc_final: 0.7782 (mmp) REVERT: 0b 262 GLU cc_start: 0.7355 (mm-30) cc_final: 0.6097 (mm-30) REVERT: 0b 266 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7088 (mm-30) REVERT: 0b 267 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7678 (tppt) REVERT: 0b 279 LYS cc_start: 0.8667 (pttt) cc_final: 0.8330 (pttt) REVERT: 0b 281 ARG cc_start: 0.8179 (ttm170) cc_final: 0.7834 (mmt90) REVERT: 0c 16 GLN cc_start: 0.8371 (mm110) cc_final: 0.7691 (mm110) REVERT: 0c 22 ARG cc_start: 0.8769 (tpp-160) cc_final: 0.8507 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8490 (m100) cc_final: 0.7811 (m100) REVERT: 0c 30 TYR cc_start: 0.8501 (t80) cc_final: 0.7832 (t80) REVERT: 0c 33 SER cc_start: 0.9058 (m) cc_final: 0.8801 (p) REVERT: 0c 52 PHE cc_start: 0.8129 (t80) cc_final: 0.7821 (t80) REVERT: 0c 134 LEU cc_start: 0.8577 (mt) cc_final: 0.8318 (mt) REVERT: 0c 137 PHE cc_start: 0.8448 (m-10) cc_final: 0.8015 (m-10) REVERT: 0c 141 LEU cc_start: 0.8946 (mt) cc_final: 0.8615 (mt) REVERT: 0c 144 LEU cc_start: 0.9053 (mt) cc_final: 0.8774 (mt) REVERT: 0c 145 LYS cc_start: 0.8838 (ttmm) cc_final: 0.8094 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9175 (mt) cc_final: 0.8903 (mt) REVERT: 0c 148 ILE cc_start: 0.8917 (mt) cc_final: 0.8692 (mt) REVERT: 0c 151 ASN cc_start: 0.8396 (m110) cc_final: 0.8032 (t0) REVERT: 0c 177 GLN cc_start: 0.8244 (mt0) cc_final: 0.8023 (mt0) REVERT: 0c 181 ASN cc_start: 0.8264 (m-40) cc_final: 0.7875 (m-40) REVERT: 0c 200 LYS cc_start: 0.9042 (tppp) cc_final: 0.8836 (tppp) REVERT: 0c 213 GLN cc_start: 0.8602 (tp40) cc_final: 0.8240 (tp40) REVERT: 0c 221 MET cc_start: 0.7498 (tpt) cc_final: 0.7251 (tpt) REVERT: 0c 222 MET cc_start: 0.7894 (mmp) cc_final: 0.7064 (mmp) REVERT: 0c 262 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7260 (mm-30) REVERT: 0c 266 GLU cc_start: 0.7731 (mm-30) cc_final: 0.7395 (mm-30) REVERT: 0c 277 LYS cc_start: 0.7430 (mmtt) cc_final: 0.7162 (mmtt) REVERT: 0c 279 LYS cc_start: 0.8777 (tttt) cc_final: 0.8570 (tmtt) REVERT: 0d 16 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7634 (mm-40) REVERT: 0d 22 ARG cc_start: 0.8459 (tpp-160) cc_final: 0.8204 (tpt170) REVERT: 0d 23 TRP cc_start: 0.8379 (t-100) cc_final: 0.7660 (t-100) REVERT: 0d 27 TYR cc_start: 0.8496 (OUTLIER) cc_final: 0.7765 (t80) REVERT: 0d 30 TYR cc_start: 0.8297 (t80) cc_final: 0.7498 (t80) REVERT: 0d 33 SER cc_start: 0.8881 (m) cc_final: 0.8542 (p) REVERT: 0d 37 GLN cc_start: 0.7151 (tm-30) cc_final: 0.6442 (tm-30) REVERT: 0d 45 PRO cc_start: 0.4761 (Cg_endo) cc_final: 0.4374 (Cg_exo) REVERT: 0d 52 PHE cc_start: 0.8120 (t80) cc_final: 0.7826 (t80) REVERT: 0d 83 GLN cc_start: 0.7182 (pp30) cc_final: 0.6851 (tm-30) REVERT: 0d 121 ILE cc_start: 0.8042 (mt) cc_final: 0.7765 (mt) REVERT: 0d 124 ASN cc_start: 0.8512 (p0) cc_final: 0.8040 (p0) REVERT: 0d 134 LEU cc_start: 0.8656 (mt) cc_final: 0.8348 (mt) REVERT: 0d 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.8289 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8601 (m110) cc_final: 0.8043 (t0) REVERT: 0d 155 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7909 (mm110) REVERT: 0d 162 ARG cc_start: 0.7923 (mtm-85) cc_final: 0.7644 (mtm-85) REVERT: 0d 200 LYS cc_start: 0.8976 (tppp) cc_final: 0.8705 (tppp) REVERT: 0d 205 TYR cc_start: 0.7124 (t80) cc_final: 0.6195 (t80) REVERT: 0d 208 ASP cc_start: 0.8109 (p0) cc_final: 0.6860 (p0) REVERT: 0d 211 ASN cc_start: 0.8452 (m110) cc_final: 0.8156 (m-40) REVERT: 0d 222 MET cc_start: 0.7917 (mmp) cc_final: 0.7711 (mmp) REVERT: 0d 262 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7535 (mm-30) REVERT: 0e 16 GLN cc_start: 0.8300 (mm-40) cc_final: 0.7958 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8638 (m100) cc_final: 0.7856 (m100) REVERT: 0e 25 ILE cc_start: 0.8182 (mt) cc_final: 0.7681 (mm) REVERT: 0e 29 ASN cc_start: 0.8725 (m-40) cc_final: 0.8358 (m-40) REVERT: 0e 30 TYR cc_start: 0.8340 (t80) cc_final: 0.7643 (t80) REVERT: 0e 37 GLN cc_start: 0.7573 (tm-30) cc_final: 0.7131 (tt0) REVERT: 0e 41 TRP cc_start: 0.8211 (m100) cc_final: 0.7864 (m100) REVERT: 0e 52 PHE cc_start: 0.7813 (t80) cc_final: 0.7489 (t80) REVERT: 0e 137 PHE cc_start: 0.8074 (m-80) cc_final: 0.7769 (m-10) REVERT: 0e 145 LYS cc_start: 0.8761 (ttmm) cc_final: 0.7649 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8948 (mt) cc_final: 0.8594 (mt) REVERT: 0e 148 ILE cc_start: 0.8953 (mt) cc_final: 0.8640 (mt) REVERT: 0e 151 ASN cc_start: 0.8410 (m110) cc_final: 0.7948 (t0) REVERT: 0e 162 ARG cc_start: 0.7782 (mtm-85) cc_final: 0.7465 (ttm-80) REVERT: 0e 176 ASN cc_start: 0.8283 (t0) cc_final: 0.8024 (t0) REVERT: 0e 205 TYR cc_start: 0.6852 (t80) cc_final: 0.6389 (t80) REVERT: 0e 213 GLN cc_start: 0.8681 (tp40) cc_final: 0.8339 (tp40) REVERT: 0e 218 TRP cc_start: 0.8631 (m100) cc_final: 0.8368 (m100) REVERT: 0e 221 MET cc_start: 0.7638 (tpt) cc_final: 0.7286 (tpt) REVERT: 0e 222 MET cc_start: 0.8122 (mmp) cc_final: 0.7693 (mmp) REVERT: 0e 277 LYS cc_start: 0.7416 (mppt) cc_final: 0.7183 (mmtt) REVERT: 0e 279 LYS cc_start: 0.8696 (pttt) cc_final: 0.8461 (pttt) REVERT: 0e 281 ARG cc_start: 0.7877 (tpp-160) cc_final: 0.7561 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8381 (mm-40) cc_final: 0.7606 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8536 (tpp-160) cc_final: 0.8285 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8669 (t-100) cc_final: 0.8099 (t-100) REVERT: 0f 30 TYR cc_start: 0.8527 (t80) cc_final: 0.7879 (t80) REVERT: 0f 33 SER cc_start: 0.9028 (m) cc_final: 0.8661 (p) REVERT: 0f 52 PHE cc_start: 0.7911 (t80) cc_final: 0.7560 (t80) REVERT: 0f 104 PHE cc_start: 0.6612 (m-80) cc_final: 0.6384 (m-80) REVERT: 0f 134 LEU cc_start: 0.8537 (mt) cc_final: 0.8301 (mt) REVERT: 0f 137 PHE cc_start: 0.8315 (m-10) cc_final: 0.8094 (m-10) REVERT: 0f 145 LYS cc_start: 0.8811 (ttmm) cc_final: 0.8358 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8714 (t0) cc_final: 0.8384 (t0) REVERT: 0f 200 LYS cc_start: 0.9027 (tppp) cc_final: 0.8636 (tppp) REVERT: 0f 207 VAL cc_start: 0.8603 (t) cc_final: 0.8372 (t) REVERT: 0f 222 MET cc_start: 0.8159 (mmp) cc_final: 0.7596 (mmp) REVERT: 0f 249 GLN cc_start: 0.9036 (tp40) cc_final: 0.8720 (tp40) REVERT: 0f 277 LYS cc_start: 0.8484 (mttt) cc_final: 0.7865 (mttp) REVERT: 0g 16 GLN cc_start: 0.8180 (mm-40) cc_final: 0.7354 (mm-40) REVERT: 0g 23 TRP cc_start: 0.8454 (t-100) cc_final: 0.7488 (t-100) REVERT: 0g 30 TYR cc_start: 0.8268 (t80) cc_final: 0.7568 (t80) REVERT: 0g 33 SER cc_start: 0.8911 (m) cc_final: 0.8575 (p) REVERT: 0g 37 GLN cc_start: 0.7101 (tm-30) cc_final: 0.5995 (tm-30) REVERT: 0g 39 PHE cc_start: 0.6223 (m-10) cc_final: 0.5991 (m-80) REVERT: 0g 124 ASN cc_start: 0.8459 (p0) cc_final: 0.7966 (p0) REVERT: 0g 134 LEU cc_start: 0.8597 (mt) cc_final: 0.8334 (mt) REVERT: 0g 145 LYS cc_start: 0.8841 (ttmm) cc_final: 0.8260 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8522 (m110) cc_final: 0.8139 (t0) REVERT: 0g 155 GLN cc_start: 0.8333 (mm110) cc_final: 0.8125 (mm110) REVERT: 0g 181 ASN cc_start: 0.8171 (m-40) cc_final: 0.7462 (m-40) REVERT: 0g 197 GLU cc_start: 0.7945 (tp30) cc_final: 0.7602 (mp0) REVERT: 0g 205 TYR cc_start: 0.6685 (t80) cc_final: 0.6058 (t80) REVERT: 0g 206 VAL cc_start: 0.8817 (m) cc_final: 0.8532 (t) REVERT: 0g 210 LEU cc_start: 0.8951 (mt) cc_final: 0.8682 (mt) REVERT: 0g 281 ARG cc_start: 0.7630 (tpp-160) cc_final: 0.6621 (ttm170) REVERT: 0h 16 GLN cc_start: 0.8297 (mm-40) cc_final: 0.7958 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8665 (m100) cc_final: 0.8345 (m100) REVERT: 0h 29 ASN cc_start: 0.8649 (m-40) cc_final: 0.8271 (m-40) REVERT: 0h 33 SER cc_start: 0.8898 (m) cc_final: 0.8567 (p) REVERT: 0h 39 PHE cc_start: 0.5343 (m-10) cc_final: 0.4665 (m-10) REVERT: 0h 41 TRP cc_start: 0.8220 (m100) cc_final: 0.7918 (m100) REVERT: 0h 121 ILE cc_start: 0.7882 (mt) cc_final: 0.7675 (mt) REVERT: 0h 134 LEU cc_start: 0.8721 (mt) cc_final: 0.8372 (mt) REVERT: 0h 137 PHE cc_start: 0.8123 (m-80) cc_final: 0.7864 (m-10) REVERT: 0h 145 LYS cc_start: 0.8815 (ttmm) cc_final: 0.7623 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9023 (mt) cc_final: 0.8640 (mt) REVERT: 0h 148 ILE cc_start: 0.8929 (mt) cc_final: 0.8618 (mt) REVERT: 0h 151 ASN cc_start: 0.8570 (m110) cc_final: 0.8079 (t0) REVERT: 0h 176 ASN cc_start: 0.8291 (t0) cc_final: 0.8082 (t0) REVERT: 0h 205 TYR cc_start: 0.6894 (t80) cc_final: 0.6246 (t80) REVERT: 0h 213 GLN cc_start: 0.8616 (tp40) cc_final: 0.8283 (tp40) REVERT: 0h 221 MET cc_start: 0.7591 (tpt) cc_final: 0.7165 (tpt) REVERT: 0h 222 MET cc_start: 0.8290 (mmp) cc_final: 0.7775 (mmp) REVERT: 0h 249 GLN cc_start: 0.8932 (tt0) cc_final: 0.8705 (tt0) REVERT: 0h 279 LYS cc_start: 0.8666 (pttt) cc_final: 0.8308 (pttt) REVERT: 0i 16 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7578 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8637 (tpp-160) cc_final: 0.8404 (tpp80) REVERT: 0i 23 TRP cc_start: 0.8672 (t-100) cc_final: 0.7828 (t-100) REVERT: 0i 27 TYR cc_start: 0.8649 (OUTLIER) cc_final: 0.7756 (t80) REVERT: 0i 30 TYR cc_start: 0.8541 (t80) cc_final: 0.7682 (t80) REVERT: 0i 33 SER cc_start: 0.9058 (m) cc_final: 0.8680 (p) REVERT: 0i 36 TYR cc_start: 0.7820 (m-10) cc_final: 0.7534 (m-80) REVERT: 0i 52 PHE cc_start: 0.8022 (t80) cc_final: 0.7701 (t80) REVERT: 0i 102 LYS cc_start: 0.7247 (mmmt) cc_final: 0.6859 (mmtm) REVERT: 0i 137 PHE cc_start: 0.8354 (m-80) cc_final: 0.7990 (m-10) REVERT: 0i 141 LEU cc_start: 0.8818 (mt) cc_final: 0.6664 (mt) REVERT: 0i 144 LEU cc_start: 0.8937 (mt) cc_final: 0.8702 (mt) REVERT: 0i 145 LYS cc_start: 0.8848 (ttmm) cc_final: 0.7959 (ttmm) REVERT: 0i 148 ILE cc_start: 0.8949 (mt) cc_final: 0.8717 (mt) REVERT: 0i 151 ASN cc_start: 0.8446 (m110) cc_final: 0.8118 (t0) REVERT: 0i 152 GLN cc_start: 0.8471 (tp40) cc_final: 0.8240 (tp40) REVERT: 0i 207 VAL cc_start: 0.8288 (t) cc_final: 0.7871 (t) REVERT: 0i 222 MET cc_start: 0.8129 (mmp) cc_final: 0.7534 (mmp) REVERT: 0i 279 LYS cc_start: 0.8737 (tttt) cc_final: 0.8411 (tmtt) REVERT: 0i 281 ARG cc_start: 0.7883 (ttm170) cc_final: 0.6747 (mtt-85) REVERT: 0j 16 GLN cc_start: 0.8419 (mm-40) cc_final: 0.7623 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8601 (tpp-160) cc_final: 0.8400 (tpp80) REVERT: 0j 30 TYR cc_start: 0.8485 (t80) cc_final: 0.7720 (t80) REVERT: 0j 32 GLN cc_start: 0.8113 (pt0) cc_final: 0.7759 (pt0) REVERT: 0j 33 SER cc_start: 0.8988 (m) cc_final: 0.8451 (p) REVERT: 0j 36 TYR cc_start: 0.7813 (m-10) cc_final: 0.7339 (m-80) REVERT: 0j 52 PHE cc_start: 0.7883 (t80) cc_final: 0.7524 (t80) REVERT: 0j 137 PHE cc_start: 0.8560 (m-10) cc_final: 0.8273 (m-10) REVERT: 0j 144 LEU cc_start: 0.9086 (mt) cc_final: 0.8881 (mt) REVERT: 0j 145 LYS cc_start: 0.8839 (ttmm) cc_final: 0.8323 (ttmm) REVERT: 0j 147 ILE cc_start: 0.8963 (mt) cc_final: 0.8575 (mt) REVERT: 0j 148 ILE cc_start: 0.8905 (mt) cc_final: 0.8657 (mt) REVERT: 0j 151 ASN cc_start: 0.8594 (t0) cc_final: 0.8163 (t0) REVERT: 0j 152 GLN cc_start: 0.8486 (tp40) cc_final: 0.8154 (tp40) REVERT: 0j 176 ASN cc_start: 0.7916 (t0) cc_final: 0.7642 (t0) REVERT: 0k 16 GLN cc_start: 0.8236 (mm-40) cc_final: 0.7905 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8700 (m-40) cc_final: 0.8376 (m-40) REVERT: 0k 30 TYR cc_start: 0.8364 (t80) cc_final: 0.7676 (t80) REVERT: 0k 33 SER cc_start: 0.8964 (m) cc_final: 0.8629 (p) REVERT: 0k 39 PHE cc_start: 0.5686 (m-10) cc_final: 0.5335 (m-10) REVERT: 0k 52 PHE cc_start: 0.7815 (t80) cc_final: 0.7452 (t80) REVERT: 0k 134 LEU cc_start: 0.8790 (mt) cc_final: 0.8409 (mt) REVERT: 0k 145 LYS cc_start: 0.8712 (ttmm) cc_final: 0.8389 (ttmm) REVERT: 0k 147 ILE cc_start: 0.8975 (mt) cc_final: 0.8454 (mt) REVERT: 0k 151 ASN cc_start: 0.8671 (m110) cc_final: 0.8008 (t0) REVERT: 0k 205 TYR cc_start: 0.6841 (t80) cc_final: 0.6280 (t80) REVERT: 0k 222 MET cc_start: 0.7952 (mmp) cc_final: 0.7278 (mmt) REVERT: 0k 249 GLN cc_start: 0.8913 (tt0) cc_final: 0.8654 (tm-30) REVERT: 0k 261 ARG cc_start: 0.7729 (mmt-90) cc_final: 0.7444 (mmt-90) REVERT: 0k 262 GLU cc_start: 0.7333 (mm-30) cc_final: 0.6210 (mm-30) REVERT: 0k 266 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7018 (mm-30) REVERT: 0k 279 LYS cc_start: 0.8659 (pttt) cc_final: 0.8329 (pttt) REVERT: 0l 16 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7599 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8375 (t-100) cc_final: 0.7635 (t-100) REVERT: 0l 30 TYR cc_start: 0.8317 (t80) cc_final: 0.7552 (t80) REVERT: 0l 33 SER cc_start: 0.8908 (m) cc_final: 0.8579 (p) REVERT: 0l 37 GLN cc_start: 0.7049 (tm-30) cc_final: 0.6324 (tm-30) REVERT: 0l 45 PRO cc_start: 0.4784 (Cg_endo) cc_final: 0.4431 (Cg_exo) REVERT: 0l 112 MET cc_start: 0.6982 (tpt) cc_final: 0.6253 (pmm) REVERT: 0l 134 LEU cc_start: 0.8640 (mt) cc_final: 0.8368 (mt) REVERT: 0l 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.8333 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8484 (m110) cc_final: 0.7995 (t0) REVERT: 0l 155 GLN cc_start: 0.8193 (mm-40) cc_final: 0.7888 (mm110) REVERT: 0l 205 TYR cc_start: 0.7162 (t80) cc_final: 0.6440 (t80) REVERT: 0l 222 MET cc_start: 0.8109 (mmp) cc_final: 0.7595 (mmp) outliers start: 117 outliers final: 78 residues processed: 1454 average time/residue: 0.4263 time to fit residues: 965.2844 Evaluate side-chains 1447 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1366 time to evaluate : 2.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 92 VAL Chi-restraints excluded: chain 0a residue 149 SER Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 149 SER Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 70 VAL Chi-restraints excluded: chain 0c residue 149 SER Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 63 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 92 VAL Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 198 VAL Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 126 MET Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 215 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 70 VAL Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 103 GLU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 207 VAL Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 217 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 90 optimal weight: 0.3980 chunk 176 optimal weight: 1.9990 chunk 298 optimal weight: 0.3980 chunk 321 optimal weight: 0.8980 chunk 8 optimal weight: 2.9990 chunk 53 optimal weight: 0.6980 chunk 131 optimal weight: 0.0980 chunk 179 optimal weight: 0.9980 chunk 123 optimal weight: 0.2980 chunk 130 optimal weight: 0.2980 chunk 28 optimal weight: 1.9990 overall best weight: 0.2980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 152 GLN 0a 211 ASN ** 0b 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 59 GLN ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 211 ASN ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 152 GLN ** 0h 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 269 ASN ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 211 ASN ** 0l 249 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 = 0.4108 r_free = 0.4108 target = 0.150858 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.131414 restraints weight = 66500.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3933 r_free = 0.3933 target = 0.134321 restraints weight = 43174.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3953 r_free = 0.3953 target = 0.136176 restraints weight = 31911.596| |-----------------------------------------------------------------------------| r_work (final): 0.3948 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6853 moved from start: 0.7642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 27456 Z= 0.145 Angle : 0.653 9.316 37236 Z= 0.342 Chirality : 0.047 0.255 4032 Planarity : 0.004 0.077 4896 Dihedral : 5.205 22.856 3660 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 17.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 3.55 % Allowed : 25.67 % Favored : 70.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.82 (0.15), residues: 3312 helix: 0.40 (0.13), residues: 1692 sheet: -3.16 (0.22), residues: 360 loop : -0.85 (0.18), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP0j 41 HIS 0.005 0.001 HIS0e 188 PHE 0.029 0.002 PHE0d 280 TYR 0.023 0.002 TYR0e 100 ARG 0.009 0.000 ARG0g 261 Details of bonding type rmsd hydrogen bonds : bond 0.03183 ( 1272) hydrogen bonds : angle 4.62874 ( 3672) covalent geometry : bond 0.00328 (27456) covalent geometry : angle 0.65323 (37236) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1511 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1411 time to evaluate : 3.361 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: 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: 0a 16 GLN cc_start: 0.8164 (mm-40) cc_final: 0.7546 (mm-40) REVERT: 0a 17 ARG cc_start: 0.7922 (tmt-80) cc_final: 0.7284 (tmt-80) REVERT: 0a 33 SER cc_start: 0.8884 (m) cc_final: 0.8535 (p) REVERT: 0a 52 PHE cc_start: 0.8084 (t80) cc_final: 0.7763 (t80) REVERT: 0a 121 ILE cc_start: 0.8078 (mt) cc_final: 0.7838 (mt) REVERT: 0a 134 LEU cc_start: 0.8663 (mt) cc_final: 0.8363 (mt) REVERT: 0a 145 LYS cc_start: 0.8901 (ttmm) cc_final: 0.8462 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8463 (m110) cc_final: 0.8048 (t0) REVERT: 0a 162 ARG cc_start: 0.7941 (mtm-85) cc_final: 0.7115 (ttm-80) REVERT: 0a 177 GLN cc_start: 0.8534 (tt0) cc_final: 0.7975 (tt0) REVERT: 0a 205 TYR cc_start: 0.5994 (t80) cc_final: 0.5787 (t80) REVERT: 0a 222 MET cc_start: 0.8004 (mmp) cc_final: 0.7603 (mmp) REVERT: 0a 277 LYS cc_start: 0.7518 (mppt) cc_final: 0.7169 (mmtt) REVERT: 0a 279 LYS cc_start: 0.8766 (pttt) cc_final: 0.8534 (pttt) REVERT: 0b 9 TYR cc_start: 0.4102 (m-10) cc_final: 0.2488 (t80) REVERT: 0b 16 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7938 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8733 (m100) cc_final: 0.8337 (m100) REVERT: 0b 25 ILE cc_start: 0.8167 (mt) cc_final: 0.7539 (mm) REVERT: 0b 29 ASN cc_start: 0.8606 (m-40) cc_final: 0.8191 (m110) REVERT: 0b 30 TYR cc_start: 0.8307 (t80) cc_final: 0.7639 (t80) REVERT: 0b 41 TRP cc_start: 0.8243 (m100) cc_final: 0.7878 (m100) REVERT: 0b 104 PHE cc_start: 0.5920 (m-80) cc_final: 0.5623 (m-80) REVERT: 0b 107 TYR cc_start: 0.6097 (OUTLIER) cc_final: 0.4896 (m-10) REVERT: 0b 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.7774 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8870 (mt) cc_final: 0.8569 (mt) REVERT: 0b 151 ASN cc_start: 0.8548 (m110) cc_final: 0.7954 (t0) REVERT: 0b 162 ARG cc_start: 0.7726 (mtm-85) cc_final: 0.7524 (mtm-85) REVERT: 0b 205 TYR cc_start: 0.7131 (t80) cc_final: 0.6390 (t80) REVERT: 0b 213 GLN cc_start: 0.8557 (tp40) cc_final: 0.8188 (tp40) REVERT: 0b 221 MET cc_start: 0.7644 (OUTLIER) cc_final: 0.7309 (tpt) REVERT: 0b 222 MET cc_start: 0.8225 (mmp) cc_final: 0.7878 (mmp) REVERT: 0b 267 LYS cc_start: 0.8260 (OUTLIER) cc_final: 0.7653 (tptt) REVERT: 0b 279 LYS cc_start: 0.8734 (pttt) cc_final: 0.8308 (pttt) REVERT: 0b 281 ARG cc_start: 0.8144 (ttm170) cc_final: 0.7903 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8396 (mm110) cc_final: 0.7712 (mm110) REVERT: 0c 22 ARG cc_start: 0.8749 (tpp-160) cc_final: 0.8484 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8556 (m100) cc_final: 0.8053 (m100) REVERT: 0c 30 TYR cc_start: 0.8550 (t80) cc_final: 0.7794 (t80) REVERT: 0c 33 SER cc_start: 0.9051 (m) cc_final: 0.8667 (p) REVERT: 0c 40 GLU cc_start: 0.7302 (tp30) cc_final: 0.7070 (tp30) REVERT: 0c 41 TRP cc_start: 0.8017 (m100) cc_final: 0.7675 (m100) REVERT: 0c 52 PHE cc_start: 0.8026 (t80) cc_final: 0.7641 (t80) REVERT: 0c 134 LEU cc_start: 0.8583 (mt) cc_final: 0.8310 (mt) REVERT: 0c 137 PHE cc_start: 0.8544 (m-10) cc_final: 0.8029 (m-10) REVERT: 0c 141 LEU cc_start: 0.9006 (mt) cc_final: 0.8766 (mt) REVERT: 0c 145 LYS cc_start: 0.8879 (ttmm) cc_final: 0.8149 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9194 (mt) cc_final: 0.8941 (mt) REVERT: 0c 151 ASN cc_start: 0.8371 (m110) cc_final: 0.8051 (t0) REVERT: 0c 177 GLN cc_start: 0.8352 (mt0) cc_final: 0.8147 (mt0) REVERT: 0c 181 ASN cc_start: 0.8121 (m-40) cc_final: 0.7717 (m-40) REVERT: 0c 213 GLN cc_start: 0.8591 (tp40) cc_final: 0.8245 (tp40) REVERT: 0c 218 TRP cc_start: 0.8237 (t-100) cc_final: 0.7861 (t-100) REVERT: 0c 222 MET cc_start: 0.7914 (mmp) cc_final: 0.7147 (mmp) REVERT: 0c 262 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7235 (mm-30) REVERT: 0c 266 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7541 (mm-30) REVERT: 0c 279 LYS cc_start: 0.8892 (tttt) cc_final: 0.8594 (tmtt) REVERT: 0c 281 ARG cc_start: 0.8108 (mmt90) cc_final: 0.7891 (mtt-85) REVERT: 0d 16 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7626 (mm-40) REVERT: 0d 17 ARG cc_start: 0.7947 (tmt-80) cc_final: 0.7355 (tmt-80) REVERT: 0d 22 ARG cc_start: 0.8448 (tpp-160) cc_final: 0.8150 (tpt-90) REVERT: 0d 23 TRP cc_start: 0.8437 (t-100) cc_final: 0.7594 (t-100) REVERT: 0d 27 TYR cc_start: 0.8444 (OUTLIER) cc_final: 0.7838 (t80) REVERT: 0d 30 TYR cc_start: 0.8272 (t80) cc_final: 0.7577 (t80) REVERT: 0d 33 SER cc_start: 0.8908 (m) cc_final: 0.8633 (p) REVERT: 0d 37 GLN cc_start: 0.7190 (tm-30) cc_final: 0.6169 (tm-30) REVERT: 0d 45 PRO cc_start: 0.4495 (Cg_endo) cc_final: 0.4074 (Cg_exo) REVERT: 0d 52 PHE cc_start: 0.8091 (t80) cc_final: 0.7779 (t80) REVERT: 0d 121 ILE cc_start: 0.8005 (mt) cc_final: 0.7773 (mt) REVERT: 0d 134 LEU cc_start: 0.8653 (mt) cc_final: 0.8345 (mt) REVERT: 0d 145 LYS cc_start: 0.8913 (ttmm) cc_final: 0.8230 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8599 (m110) cc_final: 0.8068 (t0) REVERT: 0d 155 GLN cc_start: 0.8252 (mm-40) cc_final: 0.7913 (mm110) REVERT: 0d 162 ARG cc_start: 0.7985 (mtm-85) cc_final: 0.7592 (mtm-85) REVERT: 0d 205 TYR cc_start: 0.7244 (t80) cc_final: 0.6132 (t80) REVERT: 0d 208 ASP cc_start: 0.8222 (p0) cc_final: 0.6804 (p0) REVERT: 0d 211 ASN cc_start: 0.8524 (m110) cc_final: 0.8231 (m-40) REVERT: 0d 222 MET cc_start: 0.8075 (mmp) cc_final: 0.7572 (mmp) REVERT: 0d 248 GLU cc_start: 0.8753 (tp30) cc_final: 0.8518 (tp30) REVERT: 0d 251 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8352 (mt-10) REVERT: 0d 267 LYS cc_start: 0.7842 (OUTLIER) cc_final: 0.7584 (tppt) REVERT: 0d 281 ARG cc_start: 0.7685 (tpp-160) cc_final: 0.6933 (ttm170) REVERT: 0e 16 GLN cc_start: 0.8252 (mm-40) cc_final: 0.7891 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8713 (m100) cc_final: 0.8014 (m100) REVERT: 0e 25 ILE cc_start: 0.8218 (mt) cc_final: 0.7694 (mm) REVERT: 0e 29 ASN cc_start: 0.8743 (m-40) cc_final: 0.8389 (m-40) REVERT: 0e 30 TYR cc_start: 0.8295 (t80) cc_final: 0.7634 (t80) REVERT: 0e 37 GLN cc_start: 0.7572 (tm-30) cc_final: 0.6863 (tm-30) REVERT: 0e 41 TRP cc_start: 0.8285 (m100) cc_final: 0.7888 (m100) REVERT: 0e 52 PHE cc_start: 0.7792 (t80) cc_final: 0.7394 (t80) REVERT: 0e 104 PHE cc_start: 0.6111 (m-10) cc_final: 0.5800 (m-10) REVERT: 0e 137 PHE cc_start: 0.8127 (m-80) cc_final: 0.7899 (m-10) REVERT: 0e 145 LYS cc_start: 0.8857 (ttmm) cc_final: 0.8012 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8959 (mt) cc_final: 0.8737 (mt) REVERT: 0e 148 ILE cc_start: 0.8939 (mt) cc_final: 0.8621 (mt) REVERT: 0e 151 ASN cc_start: 0.8601 (m110) cc_final: 0.8037 (t0) REVERT: 0e 205 TYR cc_start: 0.6900 (t80) cc_final: 0.6447 (t80) REVERT: 0e 213 GLN cc_start: 0.8744 (tp40) cc_final: 0.8403 (tp40) REVERT: 0e 218 TRP cc_start: 0.8572 (m100) cc_final: 0.8358 (m100) REVERT: 0e 221 MET cc_start: 0.7663 (tpt) cc_final: 0.7284 (tpt) REVERT: 0e 222 MET cc_start: 0.8138 (mmp) cc_final: 0.7778 (mmp) REVERT: 0e 277 LYS cc_start: 0.7515 (mppt) cc_final: 0.7037 (mttp) REVERT: 0e 279 LYS cc_start: 0.8802 (pttt) cc_final: 0.8504 (pttt) REVERT: 0e 281 ARG cc_start: 0.7728 (tpp-160) cc_final: 0.7518 (mtt90) REVERT: 0f 16 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7690 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8546 (tpp-160) cc_final: 0.7945 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8750 (t-100) cc_final: 0.8151 (t-100) REVERT: 0f 30 TYR cc_start: 0.8498 (t80) cc_final: 0.7832 (t80) REVERT: 0f 33 SER cc_start: 0.9056 (m) cc_final: 0.8655 (p) REVERT: 0f 52 PHE cc_start: 0.7932 (t80) cc_final: 0.7562 (t80) REVERT: 0f 123 ASN cc_start: 0.7473 (t0) cc_final: 0.7234 (t0) REVERT: 0f 137 PHE cc_start: 0.8366 (m-10) cc_final: 0.8153 (m-10) REVERT: 0f 145 LYS cc_start: 0.8794 (ttmm) cc_final: 0.8349 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8718 (t0) cc_final: 0.8254 (t0) REVERT: 0f 200 LYS cc_start: 0.8972 (tppp) cc_final: 0.8581 (tppp) REVERT: 0f 207 VAL cc_start: 0.8510 (t) cc_final: 0.8272 (t) REVERT: 0f 222 MET cc_start: 0.8138 (mmp) cc_final: 0.7548 (mmp) REVERT: 0f 249 GLN cc_start: 0.8765 (tp40) cc_final: 0.8561 (tp40) REVERT: 0f 266 GLU cc_start: 0.7520 (pp20) cc_final: 0.7127 (pp20) REVERT: 0f 281 ARG cc_start: 0.8185 (ttm170) cc_final: 0.7851 (mtt-85) REVERT: 0g 16 GLN cc_start: 0.8217 (mm-40) cc_final: 0.7346 (mm-40) REVERT: 0g 17 ARG cc_start: 0.8101 (tmt-80) cc_final: 0.7514 (tmt-80) REVERT: 0g 23 TRP cc_start: 0.8487 (t-100) cc_final: 0.7461 (t-100) REVERT: 0g 30 TYR cc_start: 0.8298 (t80) cc_final: 0.7726 (t80) REVERT: 0g 33 SER cc_start: 0.8963 (m) cc_final: 0.8643 (p) REVERT: 0g 39 PHE cc_start: 0.6142 (m-10) cc_final: 0.5825 (m-80) REVERT: 0g 45 PRO cc_start: 0.5537 (Cg_endo) cc_final: 0.5333 (Cg_exo) REVERT: 0g 107 TYR cc_start: 0.6439 (m-10) cc_final: 0.5439 (m-10) REVERT: 0g 124 ASN cc_start: 0.8484 (p0) cc_final: 0.8020 (p0) REVERT: 0g 134 LEU cc_start: 0.8648 (mt) cc_final: 0.8333 (mt) REVERT: 0g 145 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8231 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8503 (m110) cc_final: 0.7754 (t0) REVERT: 0g 155 GLN cc_start: 0.8347 (mm110) cc_final: 0.7727 (mm110) REVERT: 0g 197 GLU cc_start: 0.7937 (tp30) cc_final: 0.7537 (mp0) REVERT: 0g 200 LYS cc_start: 0.8862 (tptm) cc_final: 0.8645 (tppt) REVERT: 0g 205 TYR cc_start: 0.6655 (t80) cc_final: 0.6355 (t80) REVERT: 0g 210 LEU cc_start: 0.8981 (mt) cc_final: 0.8712 (mt) REVERT: 0g 220 GLU cc_start: 0.8344 (tt0) cc_final: 0.7967 (tt0) REVERT: 0g 250 ILE cc_start: 0.9210 (mt) cc_final: 0.8414 (tp) REVERT: 0g 259 LYS cc_start: 0.8659 (tttt) cc_final: 0.8218 (tttt) REVERT: 0h 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7931 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8777 (m100) cc_final: 0.7974 (m100) REVERT: 0h 25 ILE cc_start: 0.8162 (mt) cc_final: 0.7543 (mm) REVERT: 0h 29 ASN cc_start: 0.8644 (m-40) cc_final: 0.8318 (m110) REVERT: 0h 32 GLN cc_start: 0.8231 (pt0) cc_final: 0.7691 (pm20) REVERT: 0h 33 SER cc_start: 0.8856 (m) cc_final: 0.8430 (p) REVERT: 0h 39 PHE cc_start: 0.6264 (m-10) cc_final: 0.5153 (m-10) REVERT: 0h 41 TRP cc_start: 0.8098 (m100) cc_final: 0.7793 (m100) REVERT: 0h 104 PHE cc_start: 0.6331 (m-80) cc_final: 0.4886 (m-80) REVERT: 0h 121 ILE cc_start: 0.7916 (mt) cc_final: 0.7700 (mt) REVERT: 0h 124 ASN cc_start: 0.8117 (p0) cc_final: 0.7693 (p0) REVERT: 0h 134 LEU cc_start: 0.8637 (mt) cc_final: 0.8372 (mt) REVERT: 0h 137 PHE cc_start: 0.8149 (m-80) cc_final: 0.7865 (m-10) REVERT: 0h 145 LYS cc_start: 0.8778 (ttmm) cc_final: 0.7843 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9062 (mt) cc_final: 0.8703 (mt) REVERT: 0h 148 ILE cc_start: 0.8914 (mt) cc_final: 0.8598 (mt) REVERT: 0h 151 ASN cc_start: 0.8499 (m110) cc_final: 0.7963 (t0) REVERT: 0h 205 TYR cc_start: 0.6872 (t80) cc_final: 0.6307 (t80) REVERT: 0h 213 GLN cc_start: 0.8619 (tp40) cc_final: 0.8252 (tp40) REVERT: 0h 221 MET cc_start: 0.7633 (tpt) cc_final: 0.7197 (tpt) REVERT: 0h 222 MET cc_start: 0.8283 (mmp) cc_final: 0.7774 (mmp) REVERT: 0h 279 LYS cc_start: 0.8611 (pttt) cc_final: 0.8207 (pttt) REVERT: 0h 281 ARG cc_start: 0.7964 (ttm170) cc_final: 0.7643 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8369 (mm-40) cc_final: 0.7673 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8613 (tpp-160) cc_final: 0.8359 (tpp80) REVERT: 0i 23 TRP cc_start: 0.8723 (t-100) cc_final: 0.8308 (t-100) REVERT: 0i 27 TYR cc_start: 0.8671 (OUTLIER) cc_final: 0.7786 (t80) REVERT: 0i 30 TYR cc_start: 0.8534 (t80) cc_final: 0.7676 (t80) REVERT: 0i 33 SER cc_start: 0.9063 (m) cc_final: 0.8693 (p) REVERT: 0i 52 PHE cc_start: 0.7949 (t80) cc_final: 0.7554 (t80) REVERT: 0i 101 GLN cc_start: 0.7534 (tm-30) cc_final: 0.6783 (tm-30) REVERT: 0i 104 PHE cc_start: 0.6906 (m-10) cc_final: 0.6620 (m-80) REVERT: 0i 137 PHE cc_start: 0.8372 (m-80) cc_final: 0.8041 (m-10) REVERT: 0i 141 LEU cc_start: 0.8898 (mt) cc_final: 0.6730 (mt) REVERT: 0i 145 LYS cc_start: 0.8903 (ttmm) cc_final: 0.8476 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8511 (m110) cc_final: 0.8296 (t0) REVERT: 0i 152 GLN cc_start: 0.8404 (tp40) cc_final: 0.8159 (tp40) REVERT: 0i 172 LYS cc_start: 0.5674 (tptt) cc_final: 0.5216 (tmtt) REVERT: 0i 205 TYR cc_start: 0.6909 (t80) cc_final: 0.5881 (t80) REVERT: 0i 222 MET cc_start: 0.8181 (mmp) cc_final: 0.7632 (mmp) REVERT: 0i 279 LYS cc_start: 0.8778 (tttt) cc_final: 0.8556 (tmtt) REVERT: 0j 16 GLN cc_start: 0.8393 (mm-40) cc_final: 0.7720 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8605 (tpp-160) cc_final: 0.8357 (tpp80) REVERT: 0j 30 TYR cc_start: 0.8491 (t80) cc_final: 0.7817 (t80) REVERT: 0j 33 SER cc_start: 0.8988 (m) cc_final: 0.8715 (p) REVERT: 0j 37 GLN cc_start: 0.7351 (mm110) cc_final: 0.6968 (mm-40) REVERT: 0j 41 TRP cc_start: 0.7796 (m100) cc_final: 0.7500 (m100) REVERT: 0j 52 PHE cc_start: 0.7931 (t80) cc_final: 0.7529 (t80) REVERT: 0j 112 MET cc_start: 0.6140 (ptp) cc_final: 0.5691 (ptp) REVERT: 0j 123 ASN cc_start: 0.7400 (t0) cc_final: 0.7178 (t0) REVERT: 0j 137 PHE cc_start: 0.8557 (m-10) cc_final: 0.8306 (m-10) REVERT: 0j 145 LYS cc_start: 0.8782 (ttmm) cc_final: 0.8258 (ttmm) REVERT: 0j 148 ILE cc_start: 0.8924 (mt) cc_final: 0.8706 (mt) REVERT: 0j 151 ASN cc_start: 0.8547 (t0) cc_final: 0.8339 (t0) REVERT: 0j 152 GLN cc_start: 0.8394 (tp40) cc_final: 0.8039 (tp40) REVERT: 0j 155 GLN cc_start: 0.8285 (mm110) cc_final: 0.8002 (mm110) REVERT: 0j 172 LYS cc_start: 0.6231 (tptt) cc_final: 0.5500 (tmtt) REVERT: 0j 205 TYR cc_start: 0.6749 (t80) cc_final: 0.6313 (t80) REVERT: 0j 209 LYS cc_start: 0.8835 (mttt) cc_final: 0.8634 (mttt) REVERT: 0j 250 ILE cc_start: 0.9256 (mt) cc_final: 0.9030 (pt) REVERT: 0j 266 GLU cc_start: 0.7572 (pp20) cc_final: 0.7199 (pp20) REVERT: 0j 279 LYS cc_start: 0.8316 (tmtt) cc_final: 0.8110 (tmtt) REVERT: 0k 16 GLN cc_start: 0.8184 (mm-40) cc_final: 0.7841 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8732 (m-40) cc_final: 0.8260 (m110) REVERT: 0k 30 TYR cc_start: 0.8326 (t80) cc_final: 0.7798 (t80) REVERT: 0k 39 PHE cc_start: 0.5764 (m-10) cc_final: 0.5112 (m-10) REVERT: 0k 41 TRP cc_start: 0.8220 (m100) cc_final: 0.7855 (m100) REVERT: 0k 52 PHE cc_start: 0.7783 (t80) cc_final: 0.7371 (t80) REVERT: 0k 123 ASN cc_start: 0.6982 (t0) cc_final: 0.6519 (t0) REVERT: 0k 124 ASN cc_start: 0.8183 (p0) cc_final: 0.7377 (p0) REVERT: 0k 134 LEU cc_start: 0.8787 (mt) cc_final: 0.8365 (mt) REVERT: 0k 145 LYS cc_start: 0.8782 (ttmm) cc_final: 0.8416 (ttmm) REVERT: 0k 146 GLU cc_start: 0.8424 (mt-10) cc_final: 0.8042 (tt0) REVERT: 0k 147 ILE cc_start: 0.9014 (mt) cc_final: 0.8467 (mt) REVERT: 0k 151 ASN cc_start: 0.8566 (m110) cc_final: 0.8107 (t0) REVERT: 0k 205 TYR cc_start: 0.6961 (t80) cc_final: 0.6377 (t80) REVERT: 0k 222 MET cc_start: 0.7850 (mmp) cc_final: 0.7216 (mmt) REVERT: 0k 250 ILE cc_start: 0.8818 (mt) cc_final: 0.7915 (tp) REVERT: 0k 261 ARG cc_start: 0.7640 (mmt-90) cc_final: 0.7275 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8701 (pttt) cc_final: 0.8319 (pttt) REVERT: 0l 16 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7605 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8464 (t-100) cc_final: 0.7656 (t-100) REVERT: 0l 30 TYR cc_start: 0.8267 (t80) cc_final: 0.7572 (t80) REVERT: 0l 33 SER cc_start: 0.8954 (m) cc_final: 0.8630 (p) REVERT: 0l 37 GLN cc_start: 0.7151 (tm-30) cc_final: 0.6054 (tm-30) REVERT: 0l 45 PRO cc_start: 0.4553 (Cg_endo) cc_final: 0.4164 (Cg_exo) REVERT: 0l 134 LEU cc_start: 0.8621 (mt) cc_final: 0.8330 (mt) REVERT: 0l 145 LYS cc_start: 0.8911 (ttmm) cc_final: 0.8333 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8449 (m110) cc_final: 0.8107 (t0) REVERT: 0l 155 GLN cc_start: 0.8340 (mm-40) cc_final: 0.7984 (mm110) REVERT: 0l 197 GLU cc_start: 0.8059 (tp30) cc_final: 0.7727 (pm20) REVERT: 0l 205 TYR cc_start: 0.7252 (t80) cc_final: 0.6512 (t80) REVERT: 0l 222 MET cc_start: 0.7973 (mmp) cc_final: 0.7400 (mmp) REVERT: 0l 279 LYS cc_start: 0.8640 (pttt) cc_final: 0.8077 (tmtt) REVERT: 0l 281 ARG cc_start: 0.7826 (tpp-160) cc_final: 0.6942 (mtt90) outliers start: 100 outliers final: 66 residues processed: 1447 average time/residue: 0.3972 time to fit residues: 893.0810 Evaluate side-chains 1452 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 1380 time to evaluate : 3.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 149 SER Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 149 SER Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 149 SER Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 206 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 92 VAL Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 267 LYS Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 198 VAL Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 217 VAL Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 103 GLU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0i residue 248 GLU Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 245 optimal weight: 0.9980 chunk 1 optimal weight: 0.6980 chunk 4 optimal weight: 0.7980 chunk 160 optimal weight: 0.5980 chunk 269 optimal weight: 0.0770 chunk 130 optimal weight: 2.9990 chunk 232 optimal weight: 2.9990 chunk 60 optimal weight: 0.6980 chunk 208 optimal weight: 0.3980 chunk 222 optimal weight: 0.8980 chunk 119 optimal weight: 0.9990 overall best weight: 0.4938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 211 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 21 ASN ** 0c 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 269 ASN 0g 152 GLN ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 176 ASN ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN ** 0l 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.148240 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3861 r_free = 0.3861 target = 0.128563 restraints weight = 66228.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3894 r_free = 0.3894 target = 0.131462 restraints weight = 43023.078| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.133425 restraints weight = 31999.970| |-----------------------------------------------------------------------------| r_work (final): 0.3913 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6899 moved from start: 0.8125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 27456 Z= 0.193 Angle : 0.696 10.532 37236 Z= 0.370 Chirality : 0.047 0.226 4032 Planarity : 0.004 0.042 4896 Dihedral : 5.341 25.614 3660 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 19.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 4.08 % Allowed : 27.23 % Favored : 68.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.15), residues: 3312 helix: 0.49 (0.13), residues: 1716 sheet: -2.90 (0.23), residues: 360 loop : -0.72 (0.18), residues: 1236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP0j 41 HIS 0.004 0.001 HIS0b 188 PHE 0.034 0.002 PHE0d 280 TYR 0.030 0.002 TYR0d 107 ARG 0.005 0.000 ARG0g 281 Details of bonding type rmsd hydrogen bonds : bond 0.03446 ( 1272) hydrogen bonds : angle 4.77187 ( 3672) covalent geometry : bond 0.00424 (27456) covalent geometry : angle 0.69647 (37236) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1400 time to evaluate : 2.949 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: 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: 0a 16 GLN cc_start: 0.8181 (mm-40) cc_final: 0.7599 (mm-40) REVERT: 0a 33 SER cc_start: 0.8973 (m) cc_final: 0.8641 (p) REVERT: 0a 83 GLN cc_start: 0.6926 (pp30) cc_final: 0.6631 (tm-30) REVERT: 0a 103 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7474 (tt0) REVERT: 0a 121 ILE cc_start: 0.8181 (mt) cc_final: 0.7886 (mt) REVERT: 0a 134 LEU cc_start: 0.8717 (mt) cc_final: 0.8401 (mt) REVERT: 0a 145 LYS cc_start: 0.8992 (ttmm) cc_final: 0.8363 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8472 (m110) cc_final: 0.7954 (t0) REVERT: 0a 162 ARG cc_start: 0.8033 (mtm-85) cc_final: 0.7562 (mtm-85) REVERT: 0a 209 LYS cc_start: 0.8886 (mtmt) cc_final: 0.8337 (mtpt) REVERT: 0a 222 MET cc_start: 0.7917 (mmp) cc_final: 0.7584 (mmp) REVERT: 0a 277 LYS cc_start: 0.7599 (mppt) cc_final: 0.7200 (mptt) REVERT: 0a 281 ARG cc_start: 0.7508 (mtt-85) cc_final: 0.7276 (mtt-85) REVERT: 0b 16 GLN cc_start: 0.8257 (mm-40) cc_final: 0.7896 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8829 (m100) cc_final: 0.8128 (m100) REVERT: 0b 27 TYR cc_start: 0.8330 (m-80) cc_final: 0.7825 (m-10) REVERT: 0b 29 ASN cc_start: 0.8568 (m-40) cc_final: 0.8264 (m110) REVERT: 0b 37 GLN cc_start: 0.7795 (mm110) cc_final: 0.7466 (mm110) REVERT: 0b 107 TYR cc_start: 0.6371 (OUTLIER) cc_final: 0.4997 (m-10) REVERT: 0b 145 LYS cc_start: 0.8863 (ttmm) cc_final: 0.7824 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8871 (mt) cc_final: 0.8548 (mt) REVERT: 0b 151 ASN cc_start: 0.8531 (m110) cc_final: 0.8010 (t0) REVERT: 0b 196 ILE cc_start: 0.8618 (tt) cc_final: 0.8407 (tp) REVERT: 0b 205 TYR cc_start: 0.7141 (t80) cc_final: 0.6409 (t80) REVERT: 0b 213 GLN cc_start: 0.8566 (tp40) cc_final: 0.8222 (tp40) REVERT: 0b 221 MET cc_start: 0.7576 (OUTLIER) cc_final: 0.7231 (tpt) REVERT: 0b 222 MET cc_start: 0.8218 (mmp) cc_final: 0.7665 (mmp) REVERT: 0b 267 LYS cc_start: 0.8295 (OUTLIER) cc_final: 0.7707 (tptt) REVERT: 0b 279 LYS cc_start: 0.8727 (pttt) cc_final: 0.8380 (pttt) REVERT: 0b 281 ARG cc_start: 0.7923 (ttm170) cc_final: 0.7223 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8407 (mm110) cc_final: 0.7718 (mm110) REVERT: 0c 22 ARG cc_start: 0.8805 (tpp-160) cc_final: 0.8526 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8620 (m100) cc_final: 0.7939 (m100) REVERT: 0c 27 TYR cc_start: 0.8663 (m-80) cc_final: 0.7940 (m-80) REVERT: 0c 30 TYR cc_start: 0.8679 (t80) cc_final: 0.7883 (t80) REVERT: 0c 33 SER cc_start: 0.9043 (m) cc_final: 0.8647 (p) REVERT: 0c 41 TRP cc_start: 0.8140 (m100) cc_final: 0.7805 (m100) REVERT: 0c 52 PHE cc_start: 0.8148 (t80) cc_final: 0.7695 (t80) REVERT: 0c 134 LEU cc_start: 0.8494 (mt) cc_final: 0.8260 (mt) REVERT: 0c 141 LEU cc_start: 0.8954 (mt) cc_final: 0.8383 (mt) REVERT: 0c 145 LYS cc_start: 0.8853 (ttmm) cc_final: 0.8064 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9135 (mt) cc_final: 0.8872 (mt) REVERT: 0c 181 ASN cc_start: 0.8196 (m-40) cc_final: 0.7958 (m-40) REVERT: 0c 213 GLN cc_start: 0.8605 (tp40) cc_final: 0.8267 (tp40) REVERT: 0c 221 MET cc_start: 0.7575 (tpt) cc_final: 0.7338 (tpt) REVERT: 0c 222 MET cc_start: 0.7899 (mmp) cc_final: 0.7183 (mmp) REVERT: 0c 250 ILE cc_start: 0.9290 (mt) cc_final: 0.9036 (pt) REVERT: 0c 279 LYS cc_start: 0.8866 (tttt) cc_final: 0.8625 (tmtt) REVERT: 0c 280 PHE cc_start: 0.7808 (m-80) cc_final: 0.7070 (m-80) REVERT: 0d 16 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7629 (mm-40) REVERT: 0d 23 TRP cc_start: 0.8548 (t-100) cc_final: 0.7435 (t-100) REVERT: 0d 25 ILE cc_start: 0.8045 (mt) cc_final: 0.7767 (mm) REVERT: 0d 30 TYR cc_start: 0.8253 (t80) cc_final: 0.7535 (t80) REVERT: 0d 33 SER cc_start: 0.8995 (m) cc_final: 0.8660 (p) REVERT: 0d 52 PHE cc_start: 0.8072 (t80) cc_final: 0.7765 (t80) REVERT: 0d 83 GLN cc_start: 0.6997 (pp30) cc_final: 0.6718 (tm-30) REVERT: 0d 106 LEU cc_start: 0.7373 (OUTLIER) cc_final: 0.7043 (mt) REVERT: 0d 121 ILE cc_start: 0.8038 (mt) cc_final: 0.7792 (mt) REVERT: 0d 134 LEU cc_start: 0.8715 (mt) cc_final: 0.8424 (mt) REVERT: 0d 145 LYS cc_start: 0.8937 (ttmm) cc_final: 0.8262 (ttmm) REVERT: 0d 147 ILE cc_start: 0.9132 (mt) cc_final: 0.8921 (mt) REVERT: 0d 151 ASN cc_start: 0.8560 (m110) cc_final: 0.8162 (t0) REVERT: 0d 205 TYR cc_start: 0.7201 (t80) cc_final: 0.6134 (t80) REVERT: 0d 208 ASP cc_start: 0.8225 (p0) cc_final: 0.6741 (p0) REVERT: 0d 211 ASN cc_start: 0.8544 (m110) cc_final: 0.8254 (m-40) REVERT: 0d 222 MET cc_start: 0.8100 (mmp) cc_final: 0.7433 (mmp) REVERT: 0d 248 GLU cc_start: 0.8656 (tp30) cc_final: 0.8182 (tp30) REVERT: 0d 251 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8364 (mt-10) REVERT: 0d 266 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7318 (mm-30) REVERT: 0d 281 ARG cc_start: 0.7711 (tpp-160) cc_final: 0.7210 (ttm170) REVERT: 0e 16 GLN cc_start: 0.8179 (mm-40) cc_final: 0.7858 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8632 (m100) cc_final: 0.7955 (m100) REVERT: 0e 25 ILE cc_start: 0.8230 (mt) cc_final: 0.7620 (mm) REVERT: 0e 29 ASN cc_start: 0.8593 (m-40) cc_final: 0.8210 (m-40) REVERT: 0e 30 TYR cc_start: 0.8262 (t80) cc_final: 0.7659 (t80) REVERT: 0e 37 GLN cc_start: 0.7523 (tm-30) cc_final: 0.7045 (tm-30) REVERT: 0e 52 PHE cc_start: 0.7876 (t80) cc_final: 0.7469 (t80) REVERT: 0e 104 PHE cc_start: 0.6071 (m-10) cc_final: 0.5743 (m-80) REVERT: 0e 145 LYS cc_start: 0.8766 (ttmm) cc_final: 0.7935 (ttmm) REVERT: 0e 148 ILE cc_start: 0.8963 (mt) cc_final: 0.8633 (mt) REVERT: 0e 151 ASN cc_start: 0.8587 (m110) cc_final: 0.8086 (t0) REVERT: 0e 162 ARG cc_start: 0.7496 (mtm-85) cc_final: 0.7150 (ttm-80) REVERT: 0e 205 TYR cc_start: 0.6877 (t80) cc_final: 0.6432 (t80) REVERT: 0e 209 LYS cc_start: 0.8983 (mtmt) cc_final: 0.8292 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8764 (tp40) cc_final: 0.8424 (tp40) REVERT: 0e 221 MET cc_start: 0.7577 (tpt) cc_final: 0.7209 (tpt) REVERT: 0e 222 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7842 (mmp) REVERT: 0e 262 GLU cc_start: 0.7397 (mm-30) cc_final: 0.6671 (mm-30) REVERT: 0e 277 LYS cc_start: 0.7446 (OUTLIER) cc_final: 0.7216 (mttp) REVERT: 0e 279 LYS cc_start: 0.8765 (pttt) cc_final: 0.8462 (pttt) REVERT: 0f 16 GLN cc_start: 0.8429 (mm-40) cc_final: 0.7665 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8568 (tpp-160) cc_final: 0.7981 (tpp80) REVERT: 0f 30 TYR cc_start: 0.8554 (t80) cc_final: 0.7808 (t80) REVERT: 0f 33 SER cc_start: 0.9065 (m) cc_final: 0.8713 (p) REVERT: 0f 41 TRP cc_start: 0.8029 (m100) cc_final: 0.7695 (m100) REVERT: 0f 49 ASN cc_start: 0.8909 (t0) cc_final: 0.8549 (t0) REVERT: 0f 52 PHE cc_start: 0.8039 (t80) cc_final: 0.7558 (t80) REVERT: 0f 112 MET cc_start: 0.5539 (OUTLIER) cc_final: 0.5236 (tmm) REVERT: 0f 123 ASN cc_start: 0.7302 (t0) cc_final: 0.7055 (t0) REVERT: 0f 145 LYS cc_start: 0.8820 (ttmm) cc_final: 0.8473 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8716 (t0) cc_final: 0.8220 (t0) REVERT: 0f 200 LYS cc_start: 0.8873 (tppp) cc_final: 0.8543 (tppp) REVERT: 0f 205 TYR cc_start: 0.6686 (t80) cc_final: 0.6202 (t80) REVERT: 0f 222 MET cc_start: 0.8145 (mmp) cc_final: 0.7579 (mmp) REVERT: 0f 250 ILE cc_start: 0.9195 (mt) cc_final: 0.8929 (pt) REVERT: 0f 266 GLU cc_start: 0.7560 (pp20) cc_final: 0.7231 (pp20) REVERT: 0g 16 GLN cc_start: 0.8274 (mm-40) cc_final: 0.7547 (mm-40) REVERT: 0g 23 TRP cc_start: 0.8639 (t-100) cc_final: 0.7746 (t-100) REVERT: 0g 25 ILE cc_start: 0.7816 (mt) cc_final: 0.6989 (mm) REVERT: 0g 30 TYR cc_start: 0.8246 (t80) cc_final: 0.7549 (t80) REVERT: 0g 33 SER cc_start: 0.8962 (m) cc_final: 0.8655 (p) REVERT: 0g 123 ASN cc_start: 0.7110 (t0) cc_final: 0.6503 (t0) REVERT: 0g 134 LEU cc_start: 0.8674 (mt) cc_final: 0.8353 (mt) REVERT: 0g 136 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8633 (mm) REVERT: 0g 145 LYS cc_start: 0.8935 (ttmm) cc_final: 0.8372 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8400 (m110) cc_final: 0.7626 (t0) REVERT: 0g 155 GLN cc_start: 0.8313 (mm110) cc_final: 0.7652 (mm110) REVERT: 0g 197 GLU cc_start: 0.7869 (tp30) cc_final: 0.7596 (mp0) REVERT: 0g 210 LEU cc_start: 0.8980 (mt) cc_final: 0.8739 (mt) REVERT: 0g 220 GLU cc_start: 0.8332 (tt0) cc_final: 0.7949 (tt0) REVERT: 0g 250 ILE cc_start: 0.9172 (mt) cc_final: 0.8316 (tp) REVERT: 0g 267 LYS cc_start: 0.8311 (tppt) cc_final: 0.8027 (tppt) REVERT: 0g 281 ARG cc_start: 0.7652 (tpp-160) cc_final: 0.7066 (ttm170) REVERT: 0h 16 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7952 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8731 (m100) cc_final: 0.7987 (m100) REVERT: 0h 25 ILE cc_start: 0.8131 (mt) cc_final: 0.7536 (mm) REVERT: 0h 29 ASN cc_start: 0.8590 (m-40) cc_final: 0.8238 (m-40) REVERT: 0h 32 GLN cc_start: 0.8272 (pt0) cc_final: 0.7431 (pm20) REVERT: 0h 39 PHE cc_start: 0.5812 (m-10) cc_final: 0.5591 (m-10) REVERT: 0h 121 ILE cc_start: 0.7994 (mt) cc_final: 0.7773 (mt) REVERT: 0h 134 LEU cc_start: 0.8712 (mt) cc_final: 0.8396 (mt) REVERT: 0h 137 PHE cc_start: 0.8069 (m-80) cc_final: 0.7775 (m-10) REVERT: 0h 145 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8002 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8960 (mt) cc_final: 0.8529 (mt) REVERT: 0h 151 ASN cc_start: 0.8479 (m110) cc_final: 0.8079 (t0) REVERT: 0h 205 TYR cc_start: 0.7000 (t80) cc_final: 0.6425 (t80) REVERT: 0h 213 GLN cc_start: 0.8575 (tp40) cc_final: 0.8215 (tp40) REVERT: 0h 221 MET cc_start: 0.7562 (tpt) cc_final: 0.7114 (tpt) REVERT: 0h 222 MET cc_start: 0.8272 (mmp) cc_final: 0.7833 (mmp) REVERT: 0h 279 LYS cc_start: 0.8713 (pttt) cc_final: 0.8359 (pttt) REVERT: 0i 16 GLN cc_start: 0.8419 (mm-40) cc_final: 0.7649 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8550 (tpp-160) cc_final: 0.8299 (tpp80) REVERT: 0i 25 ILE cc_start: 0.8221 (mt) cc_final: 0.7882 (mm) REVERT: 0i 27 TYR cc_start: 0.8667 (OUTLIER) cc_final: 0.7767 (t80) REVERT: 0i 30 TYR cc_start: 0.8528 (t80) cc_final: 0.7666 (t80) REVERT: 0i 33 SER cc_start: 0.9036 (m) cc_final: 0.8627 (p) REVERT: 0i 41 TRP cc_start: 0.8054 (m100) cc_final: 0.7812 (m100) REVERT: 0i 49 ASN cc_start: 0.8913 (t0) cc_final: 0.8627 (t0) REVERT: 0i 52 PHE cc_start: 0.8027 (t80) cc_final: 0.7569 (t80) REVERT: 0i 101 GLN cc_start: 0.7467 (tm-30) cc_final: 0.6771 (tm-30) REVERT: 0i 102 LYS cc_start: 0.6844 (mmmt) cc_final: 0.6483 (mmmt) REVERT: 0i 137 PHE cc_start: 0.8378 (m-80) cc_final: 0.8084 (m-10) REVERT: 0i 141 LEU cc_start: 0.8878 (mt) cc_final: 0.6686 (mt) REVERT: 0i 145 LYS cc_start: 0.8868 (ttmm) cc_final: 0.8518 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8440 (m110) cc_final: 0.8072 (t0) REVERT: 0i 172 LYS cc_start: 0.5699 (tptt) cc_final: 0.5239 (tmtt) REVERT: 0i 205 TYR cc_start: 0.6964 (t80) cc_final: 0.6205 (t80) REVERT: 0i 222 MET cc_start: 0.8096 (mmp) cc_final: 0.7617 (mmp) REVERT: 0i 249 GLN cc_start: 0.8819 (tp40) cc_final: 0.8338 (tp40) REVERT: 0i 250 ILE cc_start: 0.9227 (mt) cc_final: 0.8988 (pt) REVERT: 0i 266 GLU cc_start: 0.7405 (pp20) cc_final: 0.7133 (pp20) REVERT: 0i 279 LYS cc_start: 0.8796 (tttt) cc_final: 0.8592 (tmtt) REVERT: 0j 16 GLN cc_start: 0.8436 (mm-40) cc_final: 0.7711 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8630 (tpp-160) cc_final: 0.8376 (tpp80) REVERT: 0j 30 TYR cc_start: 0.8519 (t80) cc_final: 0.7752 (t80) REVERT: 0j 33 SER cc_start: 0.9025 (m) cc_final: 0.8790 (p) REVERT: 0j 37 GLN cc_start: 0.7427 (mm110) cc_final: 0.7152 (mm110) REVERT: 0j 52 PHE cc_start: 0.8033 (t80) cc_final: 0.7567 (t80) REVERT: 0j 112 MET cc_start: 0.5648 (ptp) cc_final: 0.5421 (ptm) REVERT: 0j 123 ASN cc_start: 0.7404 (t0) cc_final: 0.7178 (t0) REVERT: 0j 145 LYS cc_start: 0.8824 (ttmm) cc_final: 0.8510 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8622 (t0) cc_final: 0.8339 (t0) REVERT: 0j 152 GLN cc_start: 0.8316 (tp40) cc_final: 0.7967 (tp40) REVERT: 0j 155 GLN cc_start: 0.8373 (mm110) cc_final: 0.8075 (mm110) REVERT: 0j 172 LYS cc_start: 0.5788 (tptt) cc_final: 0.5371 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8244 (OUTLIER) cc_final: 0.7167 (p-80) REVERT: 0j 189 GLU cc_start: 0.7195 (mp0) cc_final: 0.6855 (mp0) REVERT: 0j 205 TYR cc_start: 0.6839 (t80) cc_final: 0.6307 (t80) REVERT: 0j 248 GLU cc_start: 0.8297 (tt0) cc_final: 0.7589 (tt0) REVERT: 0j 250 ILE cc_start: 0.9248 (mt) cc_final: 0.9045 (pt) REVERT: 0j 266 GLU cc_start: 0.7592 (pp20) cc_final: 0.7243 (pp20) REVERT: 0k 16 GLN cc_start: 0.8250 (mm-40) cc_final: 0.7931 (mm-40) REVERT: 0k 17 ARG cc_start: 0.8129 (tmm160) cc_final: 0.7695 (tmm-80) REVERT: 0k 25 ILE cc_start: 0.8176 (mt) cc_final: 0.7657 (mm) REVERT: 0k 29 ASN cc_start: 0.8584 (m-40) cc_final: 0.8339 (m110) REVERT: 0k 30 TYR cc_start: 0.8368 (t80) cc_final: 0.7760 (t80) REVERT: 0k 37 GLN cc_start: 0.7671 (mm110) cc_final: 0.7331 (mm110) REVERT: 0k 52 PHE cc_start: 0.7861 (t80) cc_final: 0.7425 (t80) REVERT: 0k 123 ASN cc_start: 0.6931 (t0) cc_final: 0.6429 (t0) REVERT: 0k 124 ASN cc_start: 0.8180 (p0) cc_final: 0.7492 (p0) REVERT: 0k 134 LEU cc_start: 0.8793 (mt) cc_final: 0.8465 (mt) REVERT: 0k 145 LYS cc_start: 0.8788 (ttmm) cc_final: 0.8413 (ttmm) REVERT: 0k 146 GLU cc_start: 0.8404 (mt-10) cc_final: 0.8129 (tt0) REVERT: 0k 147 ILE cc_start: 0.8975 (mt) cc_final: 0.8404 (mt) REVERT: 0k 151 ASN cc_start: 0.8524 (m110) cc_final: 0.8153 (t0) REVERT: 0k 188 HIS cc_start: 0.8290 (OUTLIER) cc_final: 0.7582 (t-90) REVERT: 0k 205 TYR cc_start: 0.6988 (t80) cc_final: 0.6215 (t80) REVERT: 0k 222 MET cc_start: 0.7912 (mmp) cc_final: 0.7193 (mmt) REVERT: 0k 250 ILE cc_start: 0.8900 (mt) cc_final: 0.7976 (tp) REVERT: 0k 261 ARG cc_start: 0.7721 (mmt-90) cc_final: 0.7311 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8776 (pttt) cc_final: 0.8424 (pttt) REVERT: 0l 16 GLN cc_start: 0.8162 (mm-40) cc_final: 0.7651 (mm-40) REVERT: 0l 30 TYR cc_start: 0.8269 (t80) cc_final: 0.7684 (t80) REVERT: 0l 33 SER cc_start: 0.8976 (m) cc_final: 0.8658 (p) REVERT: 0l 52 PHE cc_start: 0.8086 (t80) cc_final: 0.7879 (t80) REVERT: 0l 83 GLN cc_start: 0.6947 (pp30) cc_final: 0.6623 (tm-30) REVERT: 0l 112 MET cc_start: 0.7092 (tpt) cc_final: 0.6843 (tpp) REVERT: 0l 134 LEU cc_start: 0.8643 (mt) cc_final: 0.8378 (mt) REVERT: 0l 145 LYS cc_start: 0.8927 (ttmm) cc_final: 0.8427 (ttmm) REVERT: 0l 147 ILE cc_start: 0.8998 (mt) cc_final: 0.8761 (mt) REVERT: 0l 151 ASN cc_start: 0.8454 (m110) cc_final: 0.8242 (t0) REVERT: 0l 181 ASN cc_start: 0.8075 (m-40) cc_final: 0.7419 (m-40) REVERT: 0l 197 GLU cc_start: 0.8055 (tp30) cc_final: 0.7732 (mp0) REVERT: 0l 205 TYR cc_start: 0.7090 (t80) cc_final: 0.5906 (t80) REVERT: 0l 208 ASP cc_start: 0.8208 (p0) cc_final: 0.6598 (p0) REVERT: 0l 209 LYS cc_start: 0.9148 (mtmt) cc_final: 0.8778 (mtmt) REVERT: 0l 218 TRP cc_start: 0.8870 (OUTLIER) cc_final: 0.8086 (t60) REVERT: 0l 222 MET cc_start: 0.8022 (mmp) cc_final: 0.7494 (mmp) REVERT: 0l 281 ARG cc_start: 0.7711 (tpp-160) cc_final: 0.7422 (mtt90) outliers start: 115 outliers final: 75 residues processed: 1439 average time/residue: 0.4145 time to fit residues: 938.5349 Evaluate side-chains 1464 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1376 time to evaluate : 3.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 63 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 149 SER Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 258 LEU Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 19 LYS Chi-restraints excluded: chain 0c residue 149 SER Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 206 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 91 THR Chi-restraints excluded: chain 0d residue 92 VAL Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 222 MET Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0e residue 277 LYS Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 63 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 112 MET Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 136 LEU Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 188 HIS Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 188 HIS Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 122 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 324 optimal weight: 0.5980 chunk 241 optimal weight: 0.8980 chunk 113 optimal weight: 0.4980 chunk 132 optimal weight: 0.7980 chunk 277 optimal weight: 0.8980 chunk 328 optimal weight: 0.6980 chunk 306 optimal weight: 0.7980 chunk 310 optimal weight: 0.0980 chunk 136 optimal weight: 0.8980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 152 GLN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 152 GLN ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 59 GLN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN ** 0l 249 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 = 0.4068 r_free = 0.4068 target = 0.148322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.127978 restraints weight = 65958.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.130948 restraints weight = 42894.909| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.132905 restraints weight = 31897.268| |-----------------------------------------------------------------------------| r_work (final): 0.3911 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6909 moved from start: 0.8500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.102 27456 Z= 0.205 Angle : 0.714 10.514 37236 Z= 0.380 Chirality : 0.048 0.248 4032 Planarity : 0.004 0.028 4896 Dihedral : 5.398 25.301 3660 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 20.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 3.72 % Allowed : 28.51 % Favored : 67.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.15), residues: 3312 helix: 0.54 (0.13), residues: 1716 sheet: -2.84 (0.23), residues: 360 loop : -0.60 (0.18), residues: 1236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.002 TRP0j 41 HIS 0.003 0.001 HIS0h 26 PHE 0.034 0.003 PHE0d 280 TYR 0.028 0.002 TYR0g 205 ARG 0.004 0.000 ARG0g 281 Details of bonding type rmsd hydrogen bonds : bond 0.03540 ( 1272) hydrogen bonds : angle 4.87667 ( 3672) covalent geometry : bond 0.00451 (27456) covalent geometry : angle 0.71404 (37236) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1507 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 1402 time to evaluate : 3.290 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: 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: 0a 16 GLN cc_start: 0.8187 (mm-40) cc_final: 0.7608 (mm-40) REVERT: 0a 33 SER cc_start: 0.9015 (m) cc_final: 0.8750 (p) REVERT: 0a 104 PHE cc_start: 0.6898 (m-10) cc_final: 0.6638 (m-80) REVERT: 0a 121 ILE cc_start: 0.8226 (mt) cc_final: 0.7926 (mt) REVERT: 0a 134 LEU cc_start: 0.8739 (mt) cc_final: 0.8404 (mt) REVERT: 0a 145 LYS cc_start: 0.9032 (ttmm) cc_final: 0.8476 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8441 (m110) cc_final: 0.8061 (t0) REVERT: 0a 162 ARG cc_start: 0.7922 (mtm-85) cc_final: 0.7420 (mtm-85) REVERT: 0a 222 MET cc_start: 0.7895 (mmp) cc_final: 0.7565 (mmp) REVERT: 0a 277 LYS cc_start: 0.7455 (mppt) cc_final: 0.6962 (mttp) REVERT: 0b 16 GLN cc_start: 0.8238 (mm-40) cc_final: 0.7788 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8790 (m100) cc_final: 0.8111 (m100) REVERT: 0b 25 ILE cc_start: 0.8236 (mt) cc_final: 0.7867 (mm) REVERT: 0b 27 TYR cc_start: 0.8308 (m-80) cc_final: 0.7746 (m-10) REVERT: 0b 29 ASN cc_start: 0.8521 (m-40) cc_final: 0.8250 (m110) REVERT: 0b 37 GLN cc_start: 0.7794 (mm110) cc_final: 0.7453 (mm110) REVERT: 0b 104 PHE cc_start: 0.6168 (m-80) cc_final: 0.5656 (m-80) REVERT: 0b 107 TYR cc_start: 0.6309 (OUTLIER) cc_final: 0.4762 (m-10) REVERT: 0b 134 LEU cc_start: 0.8723 (mt) cc_final: 0.8419 (mt) REVERT: 0b 145 LYS cc_start: 0.8792 (ttmm) cc_final: 0.7895 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8857 (mt) cc_final: 0.8518 (mt) REVERT: 0b 196 ILE cc_start: 0.8591 (tt) cc_final: 0.8347 (tp) REVERT: 0b 205 TYR cc_start: 0.7193 (t80) cc_final: 0.6608 (t80) REVERT: 0b 213 GLN cc_start: 0.8535 (tp40) cc_final: 0.8212 (tp40) REVERT: 0b 221 MET cc_start: 0.7545 (OUTLIER) cc_final: 0.7218 (tpt) REVERT: 0b 222 MET cc_start: 0.8011 (mmp) cc_final: 0.7664 (mmp) REVERT: 0b 267 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7767 (tptt) REVERT: 0b 279 LYS cc_start: 0.8765 (pttt) cc_final: 0.8428 (pttt) REVERT: 0b 281 ARG cc_start: 0.7941 (ttm170) cc_final: 0.7552 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8389 (mm110) cc_final: 0.7708 (mm110) REVERT: 0c 22 ARG cc_start: 0.8773 (tpp-160) cc_final: 0.8490 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8592 (m100) cc_final: 0.8128 (m100) REVERT: 0c 30 TYR cc_start: 0.8650 (t80) cc_final: 0.7959 (t80) REVERT: 0c 33 SER cc_start: 0.9091 (m) cc_final: 0.8709 (p) REVERT: 0c 41 TRP cc_start: 0.8092 (m100) cc_final: 0.7786 (m100) REVERT: 0c 52 PHE cc_start: 0.8198 (t80) cc_final: 0.7754 (t80) REVERT: 0c 134 LEU cc_start: 0.8518 (mt) cc_final: 0.8306 (mt) REVERT: 0c 141 LEU cc_start: 0.8926 (mt) cc_final: 0.8631 (mt) REVERT: 0c 145 LYS cc_start: 0.8851 (ttmm) cc_final: 0.8097 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8361 (t0) cc_final: 0.8147 (t0) REVERT: 0c 177 GLN cc_start: 0.8294 (mt0) cc_final: 0.8022 (tt0) REVERT: 0c 181 ASN cc_start: 0.8134 (m-40) cc_final: 0.7625 (m-40) REVERT: 0c 213 GLN cc_start: 0.8576 (tp40) cc_final: 0.8234 (tp40) REVERT: 0c 222 MET cc_start: 0.7823 (mmp) cc_final: 0.7172 (mmp) REVERT: 0c 250 ILE cc_start: 0.9155 (mt) cc_final: 0.8945 (pt) REVERT: 0d 16 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7650 (mm-40) REVERT: 0d 23 TRP cc_start: 0.8567 (t-100) cc_final: 0.7392 (t-100) REVERT: 0d 30 TYR cc_start: 0.8204 (t80) cc_final: 0.7532 (t80) REVERT: 0d 33 SER cc_start: 0.9007 (m) cc_final: 0.8695 (p) REVERT: 0d 52 PHE cc_start: 0.8048 (t80) cc_final: 0.7762 (t80) REVERT: 0d 104 PHE cc_start: 0.6635 (m-80) cc_final: 0.6043 (m-10) REVERT: 0d 106 LEU cc_start: 0.7145 (OUTLIER) cc_final: 0.6878 (mt) REVERT: 0d 121 ILE cc_start: 0.8058 (mt) cc_final: 0.7833 (mt) REVERT: 0d 134 LEU cc_start: 0.8703 (mt) cc_final: 0.8384 (mt) REVERT: 0d 145 LYS cc_start: 0.8917 (ttmm) cc_final: 0.8308 (ttmm) REVERT: 0d 147 ILE cc_start: 0.9127 (mt) cc_final: 0.8919 (mt) REVERT: 0d 151 ASN cc_start: 0.8456 (m110) cc_final: 0.8152 (t0) REVERT: 0d 162 ARG cc_start: 0.7770 (mtm-85) cc_final: 0.7494 (mtm-85) REVERT: 0d 205 TYR cc_start: 0.7187 (t80) cc_final: 0.6178 (t80) REVERT: 0d 208 ASP cc_start: 0.8222 (p0) cc_final: 0.6766 (p0) REVERT: 0d 211 ASN cc_start: 0.8538 (m110) cc_final: 0.8197 (m-40) REVERT: 0d 222 MET cc_start: 0.8000 (mmp) cc_final: 0.7322 (mmp) REVERT: 0d 248 GLU cc_start: 0.8641 (tp30) cc_final: 0.8081 (tp30) REVERT: 0d 251 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8255 (mt-10) REVERT: 0d 266 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7181 (mm-30) REVERT: 0d 267 LYS cc_start: 0.8405 (tppt) cc_final: 0.8192 (tppt) REVERT: 0d 281 ARG cc_start: 0.7739 (tpp-160) cc_final: 0.7158 (ttm170) REVERT: 0e 16 GLN cc_start: 0.8231 (mm-40) cc_final: 0.7848 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8680 (m100) cc_final: 0.8074 (m100) REVERT: 0e 25 ILE cc_start: 0.8344 (mt) cc_final: 0.7818 (mm) REVERT: 0e 29 ASN cc_start: 0.8578 (m-40) cc_final: 0.8204 (m-40) REVERT: 0e 32 GLN cc_start: 0.8272 (pt0) cc_final: 0.7689 (pm20) REVERT: 0e 37 GLN cc_start: 0.7551 (tm-30) cc_final: 0.6910 (tm-30) REVERT: 0e 52 PHE cc_start: 0.7947 (t80) cc_final: 0.7555 (t80) REVERT: 0e 100 TYR cc_start: 0.6353 (t80) cc_final: 0.5549 (t80) REVERT: 0e 102 LYS cc_start: 0.5178 (mmtm) cc_final: 0.4700 (mmmm) REVERT: 0e 145 LYS cc_start: 0.8802 (ttmm) cc_final: 0.8080 (ttmm) REVERT: 0e 148 ILE cc_start: 0.8897 (mt) cc_final: 0.8536 (mt) REVERT: 0e 151 ASN cc_start: 0.8519 (m110) cc_final: 0.8086 (t0) REVERT: 0e 162 ARG cc_start: 0.7425 (mtm-85) cc_final: 0.6974 (ttm-80) REVERT: 0e 205 TYR cc_start: 0.6881 (t80) cc_final: 0.6420 (t80) REVERT: 0e 209 LYS cc_start: 0.9052 (mtmt) cc_final: 0.8609 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8749 (tp40) cc_final: 0.8405 (tp40) REVERT: 0e 221 MET cc_start: 0.7686 (tpt) cc_final: 0.7255 (tpt) REVERT: 0e 222 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7548 (mmp) REVERT: 0e 262 GLU cc_start: 0.7444 (mm-30) cc_final: 0.6823 (mm-30) REVERT: 0e 277 LYS cc_start: 0.7256 (OUTLIER) cc_final: 0.7002 (mmtm) REVERT: 0e 279 LYS cc_start: 0.8696 (pttt) cc_final: 0.8441 (pttt) REVERT: 0e 281 ARG cc_start: 0.7718 (tpp-160) cc_final: 0.7294 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8442 (mm-40) cc_final: 0.7695 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8550 (tpp-160) cc_final: 0.7996 (tpp80) REVERT: 0f 25 ILE cc_start: 0.8184 (mt) cc_final: 0.7886 (mm) REVERT: 0f 30 TYR cc_start: 0.8662 (t80) cc_final: 0.7840 (t80) REVERT: 0f 33 SER cc_start: 0.9078 (m) cc_final: 0.8767 (p) REVERT: 0f 40 GLU cc_start: 0.7215 (tp30) cc_final: 0.6867 (tp30) REVERT: 0f 41 TRP cc_start: 0.8065 (m100) cc_final: 0.7731 (m100) REVERT: 0f 49 ASN cc_start: 0.8951 (t0) cc_final: 0.8442 (t0) REVERT: 0f 52 PHE cc_start: 0.8047 (t80) cc_final: 0.7552 (t80) REVERT: 0f 123 ASN cc_start: 0.7389 (t0) cc_final: 0.7116 (t0) REVERT: 0f 145 LYS cc_start: 0.8837 (ttmm) cc_final: 0.8467 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8643 (t0) cc_final: 0.8240 (t0) REVERT: 0f 200 LYS cc_start: 0.8869 (tppp) cc_final: 0.8586 (tptm) REVERT: 0f 222 MET cc_start: 0.8074 (mmp) cc_final: 0.7574 (mmp) REVERT: 0f 266 GLU cc_start: 0.7473 (pp20) cc_final: 0.7208 (pp20) REVERT: 0f 280 PHE cc_start: 0.7511 (m-80) cc_final: 0.6945 (m-80) REVERT: 0f 281 ARG cc_start: 0.8089 (ttm170) cc_final: 0.7641 (mtt-85) REVERT: 0g 16 GLN cc_start: 0.8334 (mm-40) cc_final: 0.7647 (mm-40) REVERT: 0g 23 TRP cc_start: 0.8696 (t-100) cc_final: 0.7944 (t-100) REVERT: 0g 30 TYR cc_start: 0.8152 (t80) cc_final: 0.7523 (t80) REVERT: 0g 33 SER cc_start: 0.9019 (m) cc_final: 0.8725 (p) REVERT: 0g 123 ASN cc_start: 0.6894 (t0) cc_final: 0.6388 (t0) REVERT: 0g 134 LEU cc_start: 0.8672 (mt) cc_final: 0.8385 (mt) REVERT: 0g 136 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8464 (mm) REVERT: 0g 145 LYS cc_start: 0.8918 (ttmm) cc_final: 0.8431 (ttmm) REVERT: 0g 153 ASN cc_start: 0.8381 (m-40) cc_final: 0.7986 (m-40) REVERT: 0g 197 GLU cc_start: 0.7878 (tp30) cc_final: 0.7604 (mp0) REVERT: 0g 206 VAL cc_start: 0.8870 (t) cc_final: 0.8607 (t) REVERT: 0g 210 LEU cc_start: 0.8999 (mt) cc_final: 0.8737 (mt) REVERT: 0g 220 GLU cc_start: 0.8251 (tt0) cc_final: 0.7874 (tt0) REVERT: 0g 256 VAL cc_start: 0.9339 (OUTLIER) cc_final: 0.9114 (m) REVERT: 0g 267 LYS cc_start: 0.8322 (tppt) cc_final: 0.7800 (tppt) REVERT: 0g 281 ARG cc_start: 0.7654 (tpp-160) cc_final: 0.7225 (ttm170) REVERT: 0h 16 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7814 (mm-40) REVERT: 0h 22 ARG cc_start: 0.8598 (tpt170) cc_final: 0.8220 (tpp80) REVERT: 0h 23 TRP cc_start: 0.8727 (m100) cc_final: 0.8024 (m100) REVERT: 0h 25 ILE cc_start: 0.8202 (mt) cc_final: 0.7823 (mm) REVERT: 0h 32 GLN cc_start: 0.8229 (pt0) cc_final: 0.7419 (pm20) REVERT: 0h 39 PHE cc_start: 0.5702 (m-10) cc_final: 0.5073 (m-10) REVERT: 0h 41 TRP cc_start: 0.8255 (m100) cc_final: 0.8037 (m100) REVERT: 0h 121 ILE cc_start: 0.8054 (mt) cc_final: 0.7808 (mt) REVERT: 0h 124 ASN cc_start: 0.8183 (p0) cc_final: 0.7856 (p0) REVERT: 0h 134 LEU cc_start: 0.8687 (mt) cc_final: 0.8391 (mt) REVERT: 0h 137 PHE cc_start: 0.8039 (m-80) cc_final: 0.7730 (m-10) REVERT: 0h 145 LYS cc_start: 0.8713 (ttmm) cc_final: 0.7953 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8964 (mt) cc_final: 0.8740 (mt) REVERT: 0h 148 ILE cc_start: 0.8905 (mt) cc_final: 0.8562 (mt) REVERT: 0h 151 ASN cc_start: 0.8485 (m110) cc_final: 0.8135 (t0) REVERT: 0h 205 TYR cc_start: 0.6996 (t80) cc_final: 0.6410 (t80) REVERT: 0h 213 GLN cc_start: 0.8564 (tp40) cc_final: 0.8213 (tp40) REVERT: 0h 221 MET cc_start: 0.7526 (OUTLIER) cc_final: 0.7103 (tpt) REVERT: 0h 222 MET cc_start: 0.8288 (mmp) cc_final: 0.7860 (mmp) REVERT: 0h 279 LYS cc_start: 0.8743 (pttt) cc_final: 0.8443 (pttt) REVERT: 0h 281 ARG cc_start: 0.7981 (ttm170) cc_final: 0.7423 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8440 (mm-40) cc_final: 0.7698 (mm-40) REVERT: 0i 25 ILE cc_start: 0.8276 (mt) cc_final: 0.8055 (mm) REVERT: 0i 30 TYR cc_start: 0.8637 (t80) cc_final: 0.7698 (t80) REVERT: 0i 33 SER cc_start: 0.9082 (m) cc_final: 0.8734 (p) REVERT: 0i 41 TRP cc_start: 0.7989 (m100) cc_final: 0.7768 (m100) REVERT: 0i 49 ASN cc_start: 0.8958 (t0) cc_final: 0.8482 (t0) REVERT: 0i 52 PHE cc_start: 0.8009 (t80) cc_final: 0.7574 (t80) REVERT: 0i 102 LYS cc_start: 0.7027 (mmmt) cc_final: 0.6795 (mmmt) REVERT: 0i 104 PHE cc_start: 0.6869 (m-10) cc_final: 0.6592 (m-80) REVERT: 0i 137 PHE cc_start: 0.8320 (m-80) cc_final: 0.8065 (m-10) REVERT: 0i 145 LYS cc_start: 0.8825 (ttmm) cc_final: 0.8469 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8449 (m110) cc_final: 0.8040 (t0) REVERT: 0i 172 LYS cc_start: 0.5735 (tptt) cc_final: 0.5298 (tmtt) REVERT: 0i 205 TYR cc_start: 0.6967 (t80) cc_final: 0.6152 (t80) REVERT: 0i 222 MET cc_start: 0.8074 (mmp) cc_final: 0.7573 (mmp) REVERT: 0i 249 GLN cc_start: 0.8838 (tp40) cc_final: 0.8478 (tp40) REVERT: 0i 266 GLU cc_start: 0.7301 (pp20) cc_final: 0.7073 (pp20) REVERT: 0j 16 GLN cc_start: 0.8413 (mm-40) cc_final: 0.7672 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8697 (tpp-160) cc_final: 0.8304 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8099 (mt) cc_final: 0.7857 (mm) REVERT: 0j 30 TYR cc_start: 0.8610 (t80) cc_final: 0.7856 (t80) REVERT: 0j 33 SER cc_start: 0.9074 (m) cc_final: 0.8828 (p) REVERT: 0j 37 GLN cc_start: 0.7573 (mm110) cc_final: 0.7294 (mm110) REVERT: 0j 41 TRP cc_start: 0.7781 (m100) cc_final: 0.7144 (m100) REVERT: 0j 49 ASN cc_start: 0.8979 (t0) cc_final: 0.8556 (t0) REVERT: 0j 52 PHE cc_start: 0.8024 (t80) cc_final: 0.7592 (t80) REVERT: 0j 100 TYR cc_start: 0.5705 (t80) cc_final: 0.4450 (t80) REVERT: 0j 123 ASN cc_start: 0.7412 (t0) cc_final: 0.7194 (t0) REVERT: 0j 145 LYS cc_start: 0.8839 (ttmm) cc_final: 0.8503 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8583 (t0) cc_final: 0.8343 (t0) REVERT: 0j 152 GLN cc_start: 0.8216 (tp40) cc_final: 0.7918 (tp40) REVERT: 0j 155 GLN cc_start: 0.8480 (mm110) cc_final: 0.8189 (mm110) REVERT: 0j 172 LYS cc_start: 0.5751 (tptt) cc_final: 0.5350 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8209 (OUTLIER) cc_final: 0.7327 (p-80) REVERT: 0j 189 GLU cc_start: 0.7412 (mp0) cc_final: 0.7040 (mp0) REVERT: 0j 205 TYR cc_start: 0.6785 (t80) cc_final: 0.6451 (t80) REVERT: 0j 266 GLU cc_start: 0.7482 (pp20) cc_final: 0.7158 (pp20) REVERT: 0k 16 GLN cc_start: 0.8219 (mm-40) cc_final: 0.7889 (mm-40) REVERT: 0k 17 ARG cc_start: 0.8120 (tmm160) cc_final: 0.7677 (tmm-80) REVERT: 0k 25 ILE cc_start: 0.8176 (mt) cc_final: 0.7477 (mm) REVERT: 0k 29 ASN cc_start: 0.8508 (m-40) cc_final: 0.8188 (m-40) REVERT: 0k 30 TYR cc_start: 0.8340 (t80) cc_final: 0.7746 (t80) REVERT: 0k 37 GLN cc_start: 0.7568 (mm110) cc_final: 0.7133 (mm110) REVERT: 0k 41 TRP cc_start: 0.8238 (m100) cc_final: 0.8027 (m100) REVERT: 0k 52 PHE cc_start: 0.7938 (t80) cc_final: 0.7554 (t80) REVERT: 0k 100 TYR cc_start: 0.6315 (t80) cc_final: 0.5965 (t80) REVERT: 0k 134 LEU cc_start: 0.8796 (mt) cc_final: 0.8454 (mt) REVERT: 0k 145 LYS cc_start: 0.8760 (ttmm) cc_final: 0.8402 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8500 (m110) cc_final: 0.8149 (t0) REVERT: 0k 188 HIS cc_start: 0.8475 (OUTLIER) cc_final: 0.7857 (t-90) REVERT: 0k 205 TYR cc_start: 0.7034 (t80) cc_final: 0.6371 (t80) REVERT: 0k 222 MET cc_start: 0.8023 (mmp) cc_final: 0.7292 (mmt) REVERT: 0k 261 ARG cc_start: 0.7812 (mmt-90) cc_final: 0.7456 (mmt-90) REVERT: 0k 266 GLU cc_start: 0.7577 (mm-30) cc_final: 0.6949 (mm-30) REVERT: 0k 279 LYS cc_start: 0.8744 (pttt) cc_final: 0.8368 (pttt) REVERT: 0k 281 ARG cc_start: 0.7825 (mtt90) cc_final: 0.7036 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7685 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8509 (t-100) cc_final: 0.7706 (t-100) REVERT: 0l 30 TYR cc_start: 0.8257 (t80) cc_final: 0.7720 (t80) REVERT: 0l 33 SER cc_start: 0.9012 (m) cc_final: 0.8738 (p) REVERT: 0l 103 GLU cc_start: 0.8003 (tt0) cc_final: 0.7685 (tt0) REVERT: 0l 123 ASN cc_start: 0.7524 (t0) cc_final: 0.6971 (t0) REVERT: 0l 134 LEU cc_start: 0.8589 (mt) cc_final: 0.8335 (mt) REVERT: 0l 145 LYS cc_start: 0.8906 (ttmm) cc_final: 0.8311 (ttmm) REVERT: 0l 147 ILE cc_start: 0.9065 (mt) cc_final: 0.8837 (mt) REVERT: 0l 151 ASN cc_start: 0.8346 (m110) cc_final: 0.8116 (t0) REVERT: 0l 181 ASN cc_start: 0.7973 (m-40) cc_final: 0.7620 (m-40) REVERT: 0l 205 TYR cc_start: 0.7213 (t80) cc_final: 0.6150 (t80) REVERT: 0l 208 ASP cc_start: 0.8280 (p0) cc_final: 0.6655 (p0) REVERT: 0l 209 LYS cc_start: 0.9143 (mtmt) cc_final: 0.8729 (mtmt) REVERT: 0l 218 TRP cc_start: 0.8886 (OUTLIER) cc_final: 0.8139 (t60) REVERT: 0l 222 MET cc_start: 0.8154 (mmp) cc_final: 0.7555 (mmp) REVERT: 0l 281 ARG cc_start: 0.7740 (tpp-160) cc_final: 0.7258 (ttm170) REVERT: 0l 282 TYR cc_start: 0.7513 (p90) cc_final: 0.7258 (p90) outliers start: 105 outliers final: 77 residues processed: 1437 average time/residue: 0.3910 time to fit residues: 869.4718 Evaluate side-chains 1468 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 1379 time to evaluate : 3.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 63 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 149 SER Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0a residue 258 LEU Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 258 LEU Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 152 GLN Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 206 VAL Chi-restraints excluded: chain 0c residue 207 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 63 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 91 THR Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 222 MET Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0e residue 277 LYS Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 63 VAL Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 136 LEU Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0g residue 256 VAL Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 19 LYS Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 19 LYS Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 63 VAL Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 188 HIS Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 251 GLU Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 188 HIS Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 203 optimal weight: 0.6980 chunk 56 optimal weight: 1.9990 chunk 2 optimal weight: 0.9980 chunk 216 optimal weight: 0.9980 chunk 238 optimal weight: 1.9990 chunk 177 optimal weight: 0.9990 chunk 86 optimal weight: 0.5980 chunk 226 optimal weight: 0.9990 chunk 237 optimal weight: 0.5980 chunk 317 optimal weight: 1.9990 chunk 302 optimal weight: 0.0040 overall best weight: 0.5792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 211 ASN ** 0c 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 29 ASN ** 0g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 29 ASN ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.146938 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.127442 restraints weight = 66174.846| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3882 r_free = 0.3882 target = 0.130274 restraints weight = 42856.113| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3903 r_free = 0.3903 target = 0.132189 restraints weight = 31809.320| |-----------------------------------------------------------------------------| r_work (final): 0.3895 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.8775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.107 27456 Z= 0.219 Angle : 0.749 9.021 37236 Z= 0.399 Chirality : 0.048 0.243 4032 Planarity : 0.004 0.035 4896 Dihedral : 5.505 26.334 3660 Min Nonbonded Distance : 2.439 Molprobity Statistics. All-atom Clashscore : 22.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.26 % Favored : 95.74 % Rotamer: Outliers : 4.01 % Allowed : 29.36 % Favored : 66.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.15), residues: 3312 helix: 0.51 (0.13), residues: 1716 sheet: -3.02 (0.27), residues: 252 loop : -0.72 (0.17), residues: 1344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP0j 41 HIS 0.004 0.001 HIS0f 26 PHE 0.034 0.003 PHE0d 280 TYR 0.030 0.002 TYR0b 73 ARG 0.005 0.000 ARG0e 281 Details of bonding type rmsd hydrogen bonds : bond 0.03650 ( 1272) hydrogen bonds : angle 4.97709 ( 3672) covalent geometry : bond 0.00483 (27456) covalent geometry : angle 0.74886 (37236) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1508 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 1395 time to evaluate : 2.913 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7578 (mm-40) REVERT: 0a 33 SER cc_start: 0.9102 (m) cc_final: 0.8770 (p) REVERT: 0a 103 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7557 (tt0) REVERT: 0a 121 ILE cc_start: 0.8254 (mt) cc_final: 0.7961 (mt) REVERT: 0a 134 LEU cc_start: 0.8758 (mt) cc_final: 0.8447 (mt) REVERT: 0a 136 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8606 (mt) REVERT: 0a 145 LYS cc_start: 0.9107 (ttmm) cc_final: 0.8534 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8450 (m110) cc_final: 0.8200 (t0) REVERT: 0a 162 ARG cc_start: 0.7975 (mtm-85) cc_final: 0.7530 (mtm-85) REVERT: 0a 189 GLU cc_start: 0.7735 (mt-10) cc_final: 0.7517 (mt-10) REVERT: 0a 205 TYR cc_start: 0.7000 (t80) cc_final: 0.6621 (t80) REVERT: 0a 277 LYS cc_start: 0.7515 (OUTLIER) cc_final: 0.7255 (mptt) REVERT: 0b 16 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7811 (mm-40) REVERT: 0b 23 TRP cc_start: 0.8873 (m100) cc_final: 0.8156 (m100) REVERT: 0b 25 ILE cc_start: 0.8318 (mt) cc_final: 0.7923 (mm) REVERT: 0b 27 TYR cc_start: 0.8476 (m-80) cc_final: 0.7852 (m-10) REVERT: 0b 29 ASN cc_start: 0.8557 (m-40) cc_final: 0.8246 (m110) REVERT: 0b 32 GLN cc_start: 0.8298 (pt0) cc_final: 0.7641 (pm20) REVERT: 0b 37 GLN cc_start: 0.7846 (mm110) cc_final: 0.7475 (mm110) REVERT: 0b 41 TRP cc_start: 0.8206 (m100) cc_final: 0.7740 (m100) REVERT: 0b 107 TYR cc_start: 0.6457 (OUTLIER) cc_final: 0.4758 (m-10) REVERT: 0b 109 TYR cc_start: 0.4198 (p90) cc_final: 0.3971 (p90) REVERT: 0b 134 LEU cc_start: 0.8679 (mt) cc_final: 0.8422 (mt) REVERT: 0b 145 LYS cc_start: 0.8846 (ttmm) cc_final: 0.7985 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8910 (mt) cc_final: 0.8590 (mt) REVERT: 0b 196 ILE cc_start: 0.8647 (tt) cc_final: 0.8395 (tp) REVERT: 0b 205 TYR cc_start: 0.7186 (t80) cc_final: 0.6519 (t80) REVERT: 0b 213 GLN cc_start: 0.8590 (tp40) cc_final: 0.8244 (tp40) REVERT: 0b 221 MET cc_start: 0.7641 (OUTLIER) cc_final: 0.7298 (tpt) REVERT: 0b 222 MET cc_start: 0.8032 (mmp) cc_final: 0.7667 (mmp) REVERT: 0b 267 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8019 (tptt) REVERT: 0b 279 LYS cc_start: 0.8820 (pttt) cc_final: 0.8463 (pttt) REVERT: 0b 281 ARG cc_start: 0.8055 (ttm170) cc_final: 0.7717 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8423 (mm110) cc_final: 0.7740 (mm110) REVERT: 0c 22 ARG cc_start: 0.8842 (tpp-160) cc_final: 0.8547 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8673 (m100) cc_final: 0.7938 (m100) REVERT: 0c 30 TYR cc_start: 0.8677 (t80) cc_final: 0.7957 (t80) REVERT: 0c 33 SER cc_start: 0.9112 (m) cc_final: 0.8745 (p) REVERT: 0c 37 GLN cc_start: 0.7153 (tm-30) cc_final: 0.6807 (tm-30) REVERT: 0c 39 PHE cc_start: 0.5446 (m-80) cc_final: 0.5106 (m-10) REVERT: 0c 41 TRP cc_start: 0.8094 (m100) cc_final: 0.7761 (m100) REVERT: 0c 52 PHE cc_start: 0.8133 (t80) cc_final: 0.7660 (t80) REVERT: 0c 134 LEU cc_start: 0.8546 (mt) cc_final: 0.8322 (mt) REVERT: 0c 145 LYS cc_start: 0.8887 (ttmm) cc_final: 0.8077 (ttmm) REVERT: 0c 177 GLN cc_start: 0.8234 (mt0) cc_final: 0.7935 (tt0) REVERT: 0c 181 ASN cc_start: 0.7850 (m-40) cc_final: 0.7462 (m-40) REVERT: 0c 205 TYR cc_start: 0.6847 (t80) cc_final: 0.6086 (t80) REVERT: 0c 213 GLN cc_start: 0.8604 (tp40) cc_final: 0.8204 (tp40) REVERT: 0c 218 TRP cc_start: 0.8689 (t-100) cc_final: 0.8172 (t-100) REVERT: 0c 222 MET cc_start: 0.7821 (mmp) cc_final: 0.7236 (mmp) REVERT: 0c 277 LYS cc_start: 0.7648 (mmtt) cc_final: 0.7206 (mppt) REVERT: 0c 280 PHE cc_start: 0.7672 (m-80) cc_final: 0.6969 (m-80) REVERT: 0c 281 ARG cc_start: 0.7871 (mtt-85) cc_final: 0.7660 (mtt-85) REVERT: 0d 16 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7666 (mm-40) REVERT: 0d 23 TRP cc_start: 0.8707 (t-100) cc_final: 0.7529 (t-100) REVERT: 0d 30 TYR cc_start: 0.8220 (t80) cc_final: 0.7636 (t80) REVERT: 0d 33 SER cc_start: 0.9048 (m) cc_final: 0.8762 (p) REVERT: 0d 41 TRP cc_start: 0.8170 (m100) cc_final: 0.7796 (m100) REVERT: 0d 52 PHE cc_start: 0.8121 (t80) cc_final: 0.7758 (t80) REVERT: 0d 103 GLU cc_start: 0.7897 (tt0) cc_final: 0.7512 (tt0) REVERT: 0d 104 PHE cc_start: 0.6631 (m-80) cc_final: 0.6414 (m-10) REVERT: 0d 121 ILE cc_start: 0.8123 (mt) cc_final: 0.7844 (mt) REVERT: 0d 134 LEU cc_start: 0.8715 (mt) cc_final: 0.8404 (mt) REVERT: 0d 145 LYS cc_start: 0.8980 (ttmm) cc_final: 0.8325 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8442 (m110) cc_final: 0.8241 (t0) REVERT: 0d 152 GLN cc_start: 0.8105 (tp40) cc_final: 0.7498 (tp40) REVERT: 0d 153 ASN cc_start: 0.8575 (m-40) cc_final: 0.8262 (m-40) REVERT: 0d 205 TYR cc_start: 0.7194 (t80) cc_final: 0.6254 (t80) REVERT: 0d 208 ASP cc_start: 0.8307 (p0) cc_final: 0.6855 (p0) REVERT: 0d 211 ASN cc_start: 0.8558 (m110) cc_final: 0.8166 (m-40) REVERT: 0d 222 MET cc_start: 0.8010 (mmp) cc_final: 0.7304 (mmp) REVERT: 0d 248 GLU cc_start: 0.8641 (tp30) cc_final: 0.8070 (tp30) REVERT: 0d 251 GLU cc_start: 0.8717 (mt-10) cc_final: 0.8327 (mt-10) REVERT: 0d 266 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7304 (mm-30) REVERT: 0d 267 LYS cc_start: 0.8521 (tppt) cc_final: 0.8124 (tppt) REVERT: 0d 281 ARG cc_start: 0.7716 (tpp-160) cc_final: 0.7082 (ttm170) REVERT: 0e 16 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7852 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8762 (m100) cc_final: 0.8123 (m100) REVERT: 0e 25 ILE cc_start: 0.8348 (mt) cc_final: 0.7825 (mm) REVERT: 0e 29 ASN cc_start: 0.8559 (m-40) cc_final: 0.8211 (m-40) REVERT: 0e 32 GLN cc_start: 0.8202 (pt0) cc_final: 0.7679 (pm20) REVERT: 0e 37 GLN cc_start: 0.7570 (tm-30) cc_final: 0.6948 (tm-30) REVERT: 0e 52 PHE cc_start: 0.8003 (t80) cc_final: 0.7658 (t80) REVERT: 0e 145 LYS cc_start: 0.8825 (ttmm) cc_final: 0.8160 (ttmm) REVERT: 0e 151 ASN cc_start: 0.8567 (m110) cc_final: 0.8102 (t0) REVERT: 0e 162 ARG cc_start: 0.7469 (mtm-85) cc_final: 0.6975 (ttm-80) REVERT: 0e 205 TYR cc_start: 0.6919 (t80) cc_final: 0.6440 (t80) REVERT: 0e 209 LYS cc_start: 0.9089 (mtmt) cc_final: 0.8478 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8760 (tp40) cc_final: 0.8446 (tp40) REVERT: 0e 221 MET cc_start: 0.7701 (tpt) cc_final: 0.7312 (tpt) REVERT: 0e 222 MET cc_start: 0.8138 (OUTLIER) cc_final: 0.7656 (mmp) REVERT: 0e 262 GLU cc_start: 0.7501 (mm-30) cc_final: 0.6770 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8820 (pttt) cc_final: 0.8539 (pttt) REVERT: 0e 281 ARG cc_start: 0.7659 (tpp-160) cc_final: 0.7211 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8476 (mm-40) cc_final: 0.7703 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8601 (tpp-160) cc_final: 0.7995 (tpp80) REVERT: 0f 25 ILE cc_start: 0.8199 (mt) cc_final: 0.7988 (mm) REVERT: 0f 30 TYR cc_start: 0.8688 (t80) cc_final: 0.7928 (t80) REVERT: 0f 33 SER cc_start: 0.9121 (m) cc_final: 0.8856 (p) REVERT: 0f 41 TRP cc_start: 0.8074 (m100) cc_final: 0.7788 (m100) REVERT: 0f 49 ASN cc_start: 0.8957 (t0) cc_final: 0.8349 (t0) REVERT: 0f 52 PHE cc_start: 0.8114 (t80) cc_final: 0.7623 (t80) REVERT: 0f 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8513 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8637 (t0) cc_final: 0.8228 (t0) REVERT: 0f 200 LYS cc_start: 0.8926 (tppp) cc_final: 0.8637 (tptm) REVERT: 0f 205 TYR cc_start: 0.6984 (t80) cc_final: 0.6581 (t80) REVERT: 0f 218 TRP cc_start: 0.8540 (OUTLIER) cc_final: 0.7683 (t60) REVERT: 0f 266 GLU cc_start: 0.7581 (pp20) cc_final: 0.7302 (pp20) REVERT: 0f 280 PHE cc_start: 0.7606 (m-80) cc_final: 0.6639 (m-80) REVERT: 0g 16 GLN cc_start: 0.8450 (mm-40) cc_final: 0.7696 (mm-40) REVERT: 0g 23 TRP cc_start: 0.8769 (t-100) cc_final: 0.7956 (t-100) REVERT: 0g 30 TYR cc_start: 0.8029 (t80) cc_final: 0.7448 (t80) REVERT: 0g 33 SER cc_start: 0.9056 (m) cc_final: 0.8764 (p) REVERT: 0g 123 ASN cc_start: 0.7020 (t0) cc_final: 0.6474 (t0) REVERT: 0g 134 LEU cc_start: 0.8695 (mt) cc_final: 0.8442 (mt) REVERT: 0g 136 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8458 (mm) REVERT: 0g 145 LYS cc_start: 0.8953 (ttmm) cc_final: 0.8434 (ttmm) REVERT: 0g 152 GLN cc_start: 0.8354 (tp40) cc_final: 0.8118 (tp40) REVERT: 0g 188 HIS cc_start: 0.8625 (t-90) cc_final: 0.6971 (p-80) REVERT: 0g 197 GLU cc_start: 0.7926 (tp30) cc_final: 0.7514 (mp0) REVERT: 0g 205 TYR cc_start: 0.7375 (t80) cc_final: 0.6037 (t80) REVERT: 0g 208 ASP cc_start: 0.8141 (p0) cc_final: 0.6647 (p0) REVERT: 0g 210 LEU cc_start: 0.9094 (mt) cc_final: 0.8871 (mt) REVERT: 0g 220 GLU cc_start: 0.8310 (tt0) cc_final: 0.7890 (tt0) REVERT: 0g 267 LYS cc_start: 0.8270 (tppt) cc_final: 0.7846 (tppt) REVERT: 0g 281 ARG cc_start: 0.7710 (tpp-160) cc_final: 0.6912 (ttm170) REVERT: 0h 16 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7844 (mm-40) REVERT: 0h 22 ARG cc_start: 0.8653 (tpt170) cc_final: 0.8336 (tpp80) REVERT: 0h 23 TRP cc_start: 0.8842 (m100) cc_final: 0.8117 (m100) REVERT: 0h 25 ILE cc_start: 0.8214 (mt) cc_final: 0.7972 (mm) REVERT: 0h 32 GLN cc_start: 0.8239 (pt0) cc_final: 0.7447 (pm20) REVERT: 0h 39 PHE cc_start: 0.5010 (m-10) cc_final: 0.4325 (m-10) REVERT: 0h 121 ILE cc_start: 0.7996 (mt) cc_final: 0.7742 (mt) REVERT: 0h 124 ASN cc_start: 0.8202 (p0) cc_final: 0.7905 (p0) REVERT: 0h 134 LEU cc_start: 0.8705 (mt) cc_final: 0.8403 (mt) REVERT: 0h 137 PHE cc_start: 0.8052 (m-80) cc_final: 0.7714 (m-10) REVERT: 0h 145 LYS cc_start: 0.8756 (ttmm) cc_final: 0.7944 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8947 (mt) cc_final: 0.8703 (mt) REVERT: 0h 148 ILE cc_start: 0.8936 (mt) cc_final: 0.8608 (mt) REVERT: 0h 151 ASN cc_start: 0.8474 (m110) cc_final: 0.8147 (t0) REVERT: 0h 213 GLN cc_start: 0.8582 (tp40) cc_final: 0.8237 (tp40) REVERT: 0h 221 MET cc_start: 0.7622 (OUTLIER) cc_final: 0.7149 (tpt) REVERT: 0h 222 MET cc_start: 0.8314 (mmp) cc_final: 0.7835 (mmp) REVERT: 0h 279 LYS cc_start: 0.8820 (pttt) cc_final: 0.8512 (pttt) REVERT: 0h 281 ARG cc_start: 0.8151 (ttm170) cc_final: 0.7617 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8420 (mm-40) cc_final: 0.7705 (mm-40) REVERT: 0i 25 ILE cc_start: 0.8339 (mt) cc_final: 0.8036 (mm) REVERT: 0i 30 TYR cc_start: 0.8665 (t80) cc_final: 0.7681 (t80) REVERT: 0i 33 SER cc_start: 0.8920 (m) cc_final: 0.8582 (p) REVERT: 0i 41 TRP cc_start: 0.8074 (m100) cc_final: 0.7751 (m100) REVERT: 0i 49 ASN cc_start: 0.8945 (t0) cc_final: 0.8399 (t0) REVERT: 0i 52 PHE cc_start: 0.8095 (t80) cc_final: 0.7593 (t80) REVERT: 0i 104 PHE cc_start: 0.6986 (m-10) cc_final: 0.6698 (m-80) REVERT: 0i 145 LYS cc_start: 0.8821 (ttmm) cc_final: 0.8456 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8477 (m110) cc_final: 0.8045 (t0) REVERT: 0i 172 LYS cc_start: 0.5675 (tptt) cc_final: 0.5228 (tmtt) REVERT: 0i 205 TYR cc_start: 0.7064 (t80) cc_final: 0.6131 (t80) REVERT: 0i 208 ASP cc_start: 0.7919 (m-30) cc_final: 0.7635 (p0) REVERT: 0i 222 MET cc_start: 0.8190 (mmp) cc_final: 0.7631 (mmp) REVERT: 0i 248 GLU cc_start: 0.8361 (tt0) cc_final: 0.7801 (tt0) REVERT: 0j 16 GLN cc_start: 0.8404 (mm-40) cc_final: 0.7687 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8756 (tpp-160) cc_final: 0.8502 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8234 (mt) cc_final: 0.7920 (mm) REVERT: 0j 30 TYR cc_start: 0.8636 (t80) cc_final: 0.7827 (t80) REVERT: 0j 33 SER cc_start: 0.9100 (m) cc_final: 0.8850 (p) REVERT: 0j 37 GLN cc_start: 0.7614 (mm110) cc_final: 0.7343 (mm110) REVERT: 0j 40 GLU cc_start: 0.7509 (tp30) cc_final: 0.7193 (tp30) REVERT: 0j 41 TRP cc_start: 0.8130 (m100) cc_final: 0.7743 (m100) REVERT: 0j 49 ASN cc_start: 0.9003 (t0) cc_final: 0.8436 (t0) REVERT: 0j 52 PHE cc_start: 0.8030 (t80) cc_final: 0.7577 (t80) REVERT: 0j 104 PHE cc_start: 0.6971 (m-80) cc_final: 0.6240 (m-80) REVERT: 0j 145 LYS cc_start: 0.8861 (ttmm) cc_final: 0.8481 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8672 (t0) cc_final: 0.8415 (t0) REVERT: 0j 152 GLN cc_start: 0.8259 (tp40) cc_final: 0.7970 (tp40) REVERT: 0j 155 GLN cc_start: 0.8646 (mm110) cc_final: 0.8403 (mm110) REVERT: 0j 172 LYS cc_start: 0.5674 (tptt) cc_final: 0.5274 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8226 (OUTLIER) cc_final: 0.7428 (p-80) REVERT: 0j 189 GLU cc_start: 0.7475 (mp0) cc_final: 0.7178 (mp0) REVERT: 0j 205 TYR cc_start: 0.6825 (t80) cc_final: 0.6444 (t80) REVERT: 0j 266 GLU cc_start: 0.7592 (pp20) cc_final: 0.7273 (pp20) REVERT: 0k 16 GLN cc_start: 0.8297 (mm-40) cc_final: 0.7951 (mm-40) REVERT: 0k 17 ARG cc_start: 0.8153 (tmm160) cc_final: 0.7741 (tmm-80) REVERT: 0k 25 ILE cc_start: 0.8299 (mt) cc_final: 0.7774 (mm) REVERT: 0k 29 ASN cc_start: 0.8580 (m-40) cc_final: 0.8318 (m-40) REVERT: 0k 30 TYR cc_start: 0.8373 (t80) cc_final: 0.7745 (t80) REVERT: 0k 37 GLN cc_start: 0.7809 (mm110) cc_final: 0.7343 (mm110) REVERT: 0k 52 PHE cc_start: 0.8038 (t80) cc_final: 0.7629 (t80) REVERT: 0k 134 LEU cc_start: 0.8834 (mt) cc_final: 0.8506 (mt) REVERT: 0k 145 LYS cc_start: 0.8816 (ttmm) cc_final: 0.8462 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8496 (m110) cc_final: 0.8144 (t0) REVERT: 0k 188 HIS cc_start: 0.8549 (OUTLIER) cc_final: 0.7399 (p-80) REVERT: 0k 205 TYR cc_start: 0.7078 (t80) cc_final: 0.6447 (t80) REVERT: 0k 222 MET cc_start: 0.8089 (mmp) cc_final: 0.7221 (mmt) REVERT: 0k 261 ARG cc_start: 0.7890 (mmt-90) cc_final: 0.7503 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8736 (pttt) cc_final: 0.8288 (pttt) REVERT: 0l 16 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7704 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8667 (t-100) cc_final: 0.7859 (t-100) REVERT: 0l 30 TYR cc_start: 0.8350 (t80) cc_final: 0.7825 (t80) REVERT: 0l 33 SER cc_start: 0.9046 (m) cc_final: 0.8779 (p) REVERT: 0l 123 ASN cc_start: 0.7594 (t0) cc_final: 0.7045 (t0) REVERT: 0l 134 LEU cc_start: 0.8589 (mt) cc_final: 0.8335 (mt) REVERT: 0l 145 LYS cc_start: 0.8942 (ttmm) cc_final: 0.8342 (ttmm) REVERT: 0l 147 ILE cc_start: 0.8991 (mt) cc_final: 0.8761 (mt) REVERT: 0l 152 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7600 (tp-100) REVERT: 0l 153 ASN cc_start: 0.8354 (m-40) cc_final: 0.7952 (m-40) REVERT: 0l 181 ASN cc_start: 0.7941 (m-40) cc_final: 0.7626 (m-40) REVERT: 0l 188 HIS cc_start: 0.8529 (t-90) cc_final: 0.7063 (p-80) REVERT: 0l 189 GLU cc_start: 0.7529 (mp0) cc_final: 0.6693 (mp0) REVERT: 0l 205 TYR cc_start: 0.7156 (t80) cc_final: 0.6231 (t80) REVERT: 0l 208 ASP cc_start: 0.8357 (p0) cc_final: 0.6818 (p0) REVERT: 0l 209 LYS cc_start: 0.9124 (mtmt) cc_final: 0.8721 (mtmt) REVERT: 0l 218 TRP cc_start: 0.8945 (OUTLIER) cc_final: 0.8185 (t60) REVERT: 0l 222 MET cc_start: 0.8150 (mmp) cc_final: 0.7450 (mmp) REVERT: 0l 281 ARG cc_start: 0.7794 (tpp-160) cc_final: 0.7174 (ttm170) outliers start: 113 outliers final: 82 residues processed: 1424 average time/residue: 0.4346 time to fit residues: 962.2745 Evaluate side-chains 1462 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1366 time to evaluate : 2.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 63 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 136 LEU Chi-restraints excluded: chain 0a residue 207 VAL Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0a residue 258 LEU Chi-restraints excluded: chain 0a residue 277 LYS Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 258 LEU Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 103 GLU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 206 VAL Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 222 MET Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0g residue 29 ASN Chi-restraints excluded: chain 0g residue 53 LEU Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 136 LEU Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 207 VAL Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 19 LYS Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 63 VAL Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 188 HIS Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 251 GLU Chi-restraints excluded: chain 0k residue 27 TYR Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 188 HIS Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 150 optimal weight: 0.4980 chunk 39 optimal weight: 0.8980 chunk 246 optimal weight: 0.8980 chunk 306 optimal weight: 0.9980 chunk 182 optimal weight: 0.7980 chunk 106 optimal weight: 0.9980 chunk 63 optimal weight: 4.9990 chunk 155 optimal weight: 0.8980 chunk 313 optimal weight: 0.9980 chunk 323 optimal weight: 0.7980 chunk 102 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 151 ASN 0a 152 GLN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 211 ASN ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 29 ASN ** 0g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 77 ASN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN 0l 152 GLN ** 0l 249 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 = 0.4027 r_free = 0.4027 target = 0.143646 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.123999 restraints weight = 66986.048| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.126841 restraints weight = 43054.166| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.128751 restraints weight = 31762.839| |-----------------------------------------------------------------------------| r_work (final): 0.3862 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6989 moved from start: 0.9118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.126 27456 Z= 0.279 Angle : 0.825 9.872 37236 Z= 0.443 Chirality : 0.050 0.262 4032 Planarity : 0.004 0.037 4896 Dihedral : 5.757 26.527 3660 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 24.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.01 % Favored : 94.99 % Rotamer: Outliers : 4.08 % Allowed : 29.93 % Favored : 65.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.15), residues: 3312 helix: 0.30 (0.13), residues: 1716 sheet: -3.14 (0.26), residues: 252 loop : -0.80 (0.17), residues: 1344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.003 TRP0j 41 HIS 0.005 0.001 HIS0l 26 PHE 0.036 0.003 PHE0l 280 TYR 0.036 0.003 TYR0b 73 ARG 0.005 0.001 ARG0e 281 Details of bonding type rmsd hydrogen bonds : bond 0.04050 ( 1272) hydrogen bonds : angle 5.30610 ( 3672) covalent geometry : bond 0.00602 (27456) covalent geometry : angle 0.82469 (37236) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1518 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 1403 time to evaluate : 3.128 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: 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: 0a 16 GLN cc_start: 0.8219 (mm-40) cc_final: 0.7624 (mm-40) REVERT: 0a 33 SER cc_start: 0.9090 (m) cc_final: 0.8866 (p) REVERT: 0a 52 PHE cc_start: 0.8105 (t80) cc_final: 0.7736 (t80) REVERT: 0a 83 GLN cc_start: 0.6803 (tm-30) cc_final: 0.5927 (mp10) REVERT: 0a 121 ILE cc_start: 0.8140 (mt) cc_final: 0.7888 (mt) REVERT: 0a 134 LEU cc_start: 0.8775 (mt) cc_final: 0.8477 (mt) REVERT: 0a 145 LYS cc_start: 0.9063 (ttmm) cc_final: 0.8527 (ttmm) REVERT: 0a 162 ARG cc_start: 0.7894 (mtm-85) cc_final: 0.7500 (mtm-85) REVERT: 0a 189 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7534 (mt-10) REVERT: 0a 218 TRP cc_start: 0.8675 (OUTLIER) cc_final: 0.7880 (t60) REVERT: 0a 220 GLU cc_start: 0.8288 (tt0) cc_final: 0.7946 (tt0) REVERT: 0a 267 LYS cc_start: 0.8305 (mttm) cc_final: 0.8101 (mttm) REVERT: 0b 16 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7800 (mm-40) REVERT: 0b 29 ASN cc_start: 0.8524 (m-40) cc_final: 0.8218 (m110) REVERT: 0b 32 GLN cc_start: 0.8237 (pt0) cc_final: 0.7647 (pm20) REVERT: 0b 37 GLN cc_start: 0.7795 (mm110) cc_final: 0.7377 (mm110) REVERT: 0b 103 GLU cc_start: 0.7872 (tt0) cc_final: 0.7575 (tt0) REVERT: 0b 107 TYR cc_start: 0.6172 (OUTLIER) cc_final: 0.4691 (m-10) REVERT: 0b 123 ASN cc_start: 0.7464 (t0) cc_final: 0.6945 (t0) REVERT: 0b 124 ASN cc_start: 0.8245 (p0) cc_final: 0.7798 (p0) REVERT: 0b 134 LEU cc_start: 0.8756 (mt) cc_final: 0.8480 (mt) REVERT: 0b 145 LYS cc_start: 0.8802 (ttmm) cc_final: 0.8278 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8863 (mt) cc_final: 0.8530 (mt) REVERT: 0b 196 ILE cc_start: 0.8634 (tt) cc_final: 0.8370 (tp) REVERT: 0b 205 TYR cc_start: 0.7240 (t80) cc_final: 0.6570 (t80) REVERT: 0b 213 GLN cc_start: 0.8601 (tp40) cc_final: 0.8234 (tp40) REVERT: 0b 221 MET cc_start: 0.7499 (OUTLIER) cc_final: 0.7122 (tpt) REVERT: 0b 222 MET cc_start: 0.8049 (mmp) cc_final: 0.7650 (mmp) REVERT: 0b 266 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7282 (mm-30) REVERT: 0b 267 LYS cc_start: 0.8675 (OUTLIER) cc_final: 0.7961 (tptt) REVERT: 0b 279 LYS cc_start: 0.8808 (pttt) cc_final: 0.8420 (pttt) REVERT: 0b 281 ARG cc_start: 0.8022 (ttm170) cc_final: 0.7192 (mtm180) REVERT: 0c 16 GLN cc_start: 0.8390 (mm110) cc_final: 0.7733 (mm110) REVERT: 0c 23 TRP cc_start: 0.8641 (m100) cc_final: 0.7845 (m100) REVERT: 0c 25 ILE cc_start: 0.8315 (mt) cc_final: 0.8088 (mm) REVERT: 0c 30 TYR cc_start: 0.8664 (t80) cc_final: 0.7943 (t80) REVERT: 0c 33 SER cc_start: 0.9246 (m) cc_final: 0.8955 (p) REVERT: 0c 37 GLN cc_start: 0.7175 (tm-30) cc_final: 0.6892 (tm-30) REVERT: 0c 39 PHE cc_start: 0.5611 (m-80) cc_final: 0.5014 (m-10) REVERT: 0c 41 TRP cc_start: 0.8032 (m100) cc_final: 0.7715 (m100) REVERT: 0c 52 PHE cc_start: 0.8238 (t80) cc_final: 0.7828 (t80) REVERT: 0c 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.8107 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8536 (t0) cc_final: 0.8103 (t0) REVERT: 0c 162 ARG cc_start: 0.7243 (mtt90) cc_final: 0.6874 (mmt90) REVERT: 0c 181 ASN cc_start: 0.7905 (m-40) cc_final: 0.7604 (m-40) REVERT: 0c 205 TYR cc_start: 0.6895 (t80) cc_final: 0.6306 (t80) REVERT: 0c 218 TRP cc_start: 0.8659 (t-100) cc_final: 0.8140 (t-100) REVERT: 0c 222 MET cc_start: 0.7919 (mmp) cc_final: 0.7324 (mmt) REVERT: 0c 266 GLU cc_start: 0.7476 (pp20) cc_final: 0.7234 (pp20) REVERT: 0c 281 ARG cc_start: 0.7900 (mtt-85) cc_final: 0.7689 (mtt-85) REVERT: 0d 16 GLN cc_start: 0.8277 (mm-40) cc_final: 0.7702 (mm-40) REVERT: 0d 33 SER cc_start: 0.9067 (m) cc_final: 0.8834 (p) REVERT: 0d 52 PHE cc_start: 0.8206 (t80) cc_final: 0.7835 (t80) REVERT: 0d 83 GLN cc_start: 0.6599 (tm-30) cc_final: 0.5905 (tp40) REVERT: 0d 104 PHE cc_start: 0.6884 (m-80) cc_final: 0.6634 (m-10) REVERT: 0d 121 ILE cc_start: 0.8210 (mt) cc_final: 0.7937 (mt) REVERT: 0d 134 LEU cc_start: 0.8741 (mt) cc_final: 0.8443 (mt) REVERT: 0d 145 LYS cc_start: 0.8998 (ttmm) cc_final: 0.8563 (ttmm) REVERT: 0d 152 GLN cc_start: 0.8060 (tp40) cc_final: 0.7543 (tp40) REVERT: 0d 162 ARG cc_start: 0.7638 (mtm-85) cc_final: 0.7312 (mtm-85) REVERT: 0d 205 TYR cc_start: 0.7284 (t80) cc_final: 0.6615 (t80) REVERT: 0d 208 ASP cc_start: 0.8349 (p0) cc_final: 0.6941 (p0) REVERT: 0d 222 MET cc_start: 0.7965 (mmp) cc_final: 0.7433 (mmp) REVERT: 0d 248 GLU cc_start: 0.8746 (tp30) cc_final: 0.8283 (tp30) REVERT: 0d 251 GLU cc_start: 0.8698 (mt-10) cc_final: 0.8315 (mt-10) REVERT: 0d 266 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7287 (mm-30) REVERT: 0d 281 ARG cc_start: 0.7772 (tpp-160) cc_final: 0.7185 (ttm170) REVERT: 0e 16 GLN cc_start: 0.8251 (mm-40) cc_final: 0.7857 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8749 (m100) cc_final: 0.7706 (m100) REVERT: 0e 29 ASN cc_start: 0.8544 (m-40) cc_final: 0.8211 (m-40) REVERT: 0e 32 GLN cc_start: 0.8197 (pt0) cc_final: 0.7696 (pm20) REVERT: 0e 37 GLN cc_start: 0.7592 (tm-30) cc_final: 0.7187 (tm-30) REVERT: 0e 52 PHE cc_start: 0.8043 (t80) cc_final: 0.7670 (t80) REVERT: 0e 71 ILE cc_start: 0.7816 (mt) cc_final: 0.7510 (mt) REVERT: 0e 100 TYR cc_start: 0.6469 (t80) cc_final: 0.5400 (t80) REVERT: 0e 102 LYS cc_start: 0.5621 (mmtm) cc_final: 0.5060 (mmmm) REVERT: 0e 145 LYS cc_start: 0.8800 (ttmm) cc_final: 0.7895 (ttmm) REVERT: 0e 151 ASN cc_start: 0.8569 (m110) cc_final: 0.8118 (t0) REVERT: 0e 162 ARG cc_start: 0.7345 (mtm-85) cc_final: 0.7078 (ttm-80) REVERT: 0e 205 TYR cc_start: 0.7102 (t80) cc_final: 0.6544 (t80) REVERT: 0e 213 GLN cc_start: 0.8798 (tp40) cc_final: 0.8480 (tp40) REVERT: 0e 221 MET cc_start: 0.7659 (tpt) cc_final: 0.7243 (tpt) REVERT: 0e 222 MET cc_start: 0.8105 (mmp) cc_final: 0.7642 (mmp) REVERT: 0e 251 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8396 (mt-10) REVERT: 0e 262 GLU cc_start: 0.7554 (mm-30) cc_final: 0.6843 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8803 (pttt) cc_final: 0.8590 (pttt) REVERT: 0f 16 GLN cc_start: 0.8465 (mm-40) cc_final: 0.7719 (mm-40) REVERT: 0f 25 ILE cc_start: 0.8269 (mt) cc_final: 0.8001 (mm) REVERT: 0f 30 TYR cc_start: 0.8679 (t80) cc_final: 0.7876 (t80) REVERT: 0f 33 SER cc_start: 0.9164 (m) cc_final: 0.8958 (p) REVERT: 0f 49 ASN cc_start: 0.8903 (t0) cc_final: 0.8271 (t0) REVERT: 0f 52 PHE cc_start: 0.8228 (t80) cc_final: 0.7780 (t80) REVERT: 0f 83 GLN cc_start: 0.7598 (pp30) cc_final: 0.7184 (tm-30) REVERT: 0f 105 LYS cc_start: 0.7930 (mmmt) cc_final: 0.7686 (mmtt) REVERT: 0f 145 LYS cc_start: 0.8863 (ttmm) cc_final: 0.8537 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8561 (t0) cc_final: 0.8121 (t0) REVERT: 0f 200 LYS cc_start: 0.8929 (tppp) cc_final: 0.8678 (tptm) REVERT: 0f 205 TYR cc_start: 0.7016 (t80) cc_final: 0.6709 (t80) REVERT: 0f 218 TRP cc_start: 0.8602 (OUTLIER) cc_final: 0.7729 (t60) REVERT: 0g 16 GLN cc_start: 0.8416 (mm-40) cc_final: 0.7697 (mm-40) REVERT: 0g 30 TYR cc_start: 0.8147 (t80) cc_final: 0.7555 (t80) REVERT: 0g 33 SER cc_start: 0.9090 (m) cc_final: 0.8839 (p) REVERT: 0g 123 ASN cc_start: 0.6954 (t0) cc_final: 0.6418 (t0) REVERT: 0g 134 LEU cc_start: 0.8715 (mt) cc_final: 0.8468 (mt) REVERT: 0g 145 LYS cc_start: 0.8943 (ttmm) cc_final: 0.8471 (ttmm) REVERT: 0g 188 HIS cc_start: 0.8487 (t-90) cc_final: 0.6943 (p-80) REVERT: 0g 205 TYR cc_start: 0.7315 (t80) cc_final: 0.6734 (t80) REVERT: 0g 208 ASP cc_start: 0.8160 (p0) cc_final: 0.7599 (p0) REVERT: 0g 210 LEU cc_start: 0.9083 (mt) cc_final: 0.8796 (mt) REVERT: 0g 220 GLU cc_start: 0.8329 (tt0) cc_final: 0.7958 (tt0) REVERT: 0h 16 GLN cc_start: 0.8246 (mm-40) cc_final: 0.7823 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8814 (m100) cc_final: 0.8097 (m100) REVERT: 0h 32 GLN cc_start: 0.8322 (pt0) cc_final: 0.7554 (pm20) REVERT: 0h 39 PHE cc_start: 0.4950 (m-10) cc_final: 0.4305 (m-10) REVERT: 0h 41 TRP cc_start: 0.8187 (m100) cc_final: 0.7944 (m100) REVERT: 0h 94 ARG cc_start: 0.7907 (mtt180) cc_final: 0.7654 (mmt90) REVERT: 0h 134 LEU cc_start: 0.8731 (mt) cc_final: 0.8436 (mt) REVERT: 0h 137 PHE cc_start: 0.8016 (m-80) cc_final: 0.7688 (m-10) REVERT: 0h 145 LYS cc_start: 0.8736 (ttmm) cc_final: 0.7986 (ttmm) REVERT: 0h 148 ILE cc_start: 0.8905 (mt) cc_final: 0.8570 (mt) REVERT: 0h 151 ASN cc_start: 0.8498 (m110) cc_final: 0.8200 (t0) REVERT: 0h 205 TYR cc_start: 0.7196 (t80) cc_final: 0.6562 (t80) REVERT: 0h 213 GLN cc_start: 0.8570 (tp40) cc_final: 0.8223 (tp40) REVERT: 0h 221 MET cc_start: 0.7543 (OUTLIER) cc_final: 0.7014 (tpt) REVERT: 0h 222 MET cc_start: 0.8309 (mmp) cc_final: 0.7585 (mmp) REVERT: 0h 279 LYS cc_start: 0.8803 (pttt) cc_final: 0.8536 (pttt) REVERT: 0h 281 ARG cc_start: 0.7985 (ttm170) cc_final: 0.7351 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8401 (mm-40) cc_final: 0.7711 (mm-40) REVERT: 0i 30 TYR cc_start: 0.8678 (t80) cc_final: 0.7715 (t80) REVERT: 0i 33 SER cc_start: 0.9111 (m) cc_final: 0.8892 (p) REVERT: 0i 41 TRP cc_start: 0.8006 (m100) cc_final: 0.7781 (m100) REVERT: 0i 49 ASN cc_start: 0.8727 (t0) cc_final: 0.8075 (t0) REVERT: 0i 52 PHE cc_start: 0.8218 (t80) cc_final: 0.7724 (t80) REVERT: 0i 100 TYR cc_start: 0.5405 (OUTLIER) cc_final: 0.4950 (t80) REVERT: 0i 141 LEU cc_start: 0.9021 (mp) cc_final: 0.8704 (mp) REVERT: 0i 145 LYS cc_start: 0.8817 (ttmm) cc_final: 0.8465 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8332 (m110) cc_final: 0.7947 (t0) REVERT: 0i 172 LYS cc_start: 0.6108 (tptt) cc_final: 0.5598 (tmtt) REVERT: 0i 205 TYR cc_start: 0.7081 (t80) cc_final: 0.6156 (t80) REVERT: 0i 222 MET cc_start: 0.8149 (mmp) cc_final: 0.7631 (mmp) REVERT: 0j 16 GLN cc_start: 0.8417 (mm-40) cc_final: 0.7715 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8679 (tpp-160) cc_final: 0.8409 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8360 (mt) cc_final: 0.8147 (mm) REVERT: 0j 30 TYR cc_start: 0.8643 (t80) cc_final: 0.7818 (t80) REVERT: 0j 33 SER cc_start: 0.9153 (m) cc_final: 0.8928 (p) REVERT: 0j 37 GLN cc_start: 0.7645 (mm110) cc_final: 0.7361 (mm110) REVERT: 0j 49 ASN cc_start: 0.9068 (t0) cc_final: 0.8343 (t0) REVERT: 0j 52 PHE cc_start: 0.8174 (t80) cc_final: 0.7754 (t80) REVERT: 0j 145 LYS cc_start: 0.8844 (ttmm) cc_final: 0.8470 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8628 (t0) cc_final: 0.8307 (t0) REVERT: 0j 152 GLN cc_start: 0.8217 (tp40) cc_final: 0.7906 (tp40) REVERT: 0j 172 LYS cc_start: 0.5998 (tptt) cc_final: 0.5476 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8256 (OUTLIER) cc_final: 0.7408 (p-80) REVERT: 0j 189 GLU cc_start: 0.7539 (mp0) cc_final: 0.7246 (mp0) REVERT: 0j 205 TYR cc_start: 0.6836 (t80) cc_final: 0.6463 (t80) REVERT: 0j 222 MET cc_start: 0.8257 (mmp) cc_final: 0.7771 (mmp) REVERT: 0j 266 GLU cc_start: 0.7594 (pp20) cc_final: 0.7392 (pp20) REVERT: 0k 16 GLN cc_start: 0.8297 (mm-40) cc_final: 0.7937 (mm-40) REVERT: 0k 17 ARG cc_start: 0.8312 (tmm160) cc_final: 0.7888 (tmm-80) REVERT: 0k 25 ILE cc_start: 0.8387 (mt) cc_final: 0.7854 (mm) REVERT: 0k 29 ASN cc_start: 0.8542 (m-40) cc_final: 0.8194 (m-40) REVERT: 0k 32 GLN cc_start: 0.8228 (pt0) cc_final: 0.7553 (pm20) REVERT: 0k 37 GLN cc_start: 0.7757 (mm110) cc_final: 0.7099 (mm110) REVERT: 0k 52 PHE cc_start: 0.8073 (t80) cc_final: 0.7646 (t80) REVERT: 0k 123 ASN cc_start: 0.6968 (t0) cc_final: 0.6748 (t0) REVERT: 0k 134 LEU cc_start: 0.8883 (mt) cc_final: 0.8529 (mt) REVERT: 0k 145 LYS cc_start: 0.8809 (ttmm) cc_final: 0.8477 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8529 (m110) cc_final: 0.8201 (t0) REVERT: 0k 156 LYS cc_start: 0.8441 (mttt) cc_final: 0.8230 (mttt) REVERT: 0k 188 HIS cc_start: 0.8492 (OUTLIER) cc_final: 0.7764 (t-90) REVERT: 0k 191 LEU cc_start: 0.7351 (OUTLIER) cc_final: 0.7149 (tp) REVERT: 0k 205 TYR cc_start: 0.7061 (t80) cc_final: 0.6495 (t80) REVERT: 0k 222 MET cc_start: 0.8118 (mmp) cc_final: 0.7220 (mmt) REVERT: 0k 261 ARG cc_start: 0.8030 (mmt-90) cc_final: 0.7691 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8779 (pttt) cc_final: 0.8360 (pttt) REVERT: 0k 281 ARG cc_start: 0.7845 (mtt90) cc_final: 0.7002 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7715 (mm-40) REVERT: 0l 33 SER cc_start: 0.9041 (m) cc_final: 0.8827 (p) REVERT: 0l 123 ASN cc_start: 0.7591 (t0) cc_final: 0.7057 (t0) REVERT: 0l 134 LEU cc_start: 0.8644 (mt) cc_final: 0.8361 (mt) REVERT: 0l 152 GLN cc_start: 0.8128 (OUTLIER) cc_final: 0.7485 (tp-100) REVERT: 0l 153 ASN cc_start: 0.8455 (m-40) cc_final: 0.8036 (m-40) REVERT: 0l 162 ARG cc_start: 0.7579 (mtm-85) cc_final: 0.7241 (mtm-85) REVERT: 0l 181 ASN cc_start: 0.7883 (m-40) cc_final: 0.7281 (m-40) REVERT: 0l 188 HIS cc_start: 0.8480 (t-90) cc_final: 0.6857 (p-80) REVERT: 0l 189 GLU cc_start: 0.7618 (mp0) cc_final: 0.6770 (mp0) REVERT: 0l 205 TYR cc_start: 0.7313 (t80) cc_final: 0.6299 (t80) REVERT: 0l 208 ASP cc_start: 0.8350 (p0) cc_final: 0.6898 (p0) REVERT: 0l 209 LYS cc_start: 0.9155 (mtmt) cc_final: 0.8793 (mtmt) REVERT: 0l 218 TRP cc_start: 0.8966 (OUTLIER) cc_final: 0.8344 (t60) REVERT: 0l 222 MET cc_start: 0.8134 (mmp) cc_final: 0.7465 (mmp) REVERT: 0l 281 ARG cc_start: 0.7809 (tpp-160) cc_final: 0.7423 (ttm170) outliers start: 115 outliers final: 84 residues processed: 1440 average time/residue: 0.3900 time to fit residues: 865.6317 Evaluate side-chains 1486 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1390 time to evaluate : 3.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 63 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 207 VAL Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0a residue 258 LEU Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 63 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 196 ILE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 103 GLU Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 63 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 160 LEU Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 215 ASN Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 53 LEU Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 19 LYS Chi-restraints excluded: chain 0i residue 63 VAL Chi-restraints excluded: chain 0i residue 100 TYR Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 63 VAL Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 188 HIS Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0k residue 27 TYR Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 188 HIS Chi-restraints excluded: chain 0k residue 191 LEU Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 182 optimal weight: 0.6980 chunk 104 optimal weight: 0.8980 chunk 239 optimal weight: 0.0970 chunk 96 optimal weight: 0.0980 chunk 188 optimal weight: 0.5980 chunk 335 optimal weight: 1.9990 chunk 56 optimal weight: 1.9990 chunk 266 optimal weight: 0.7980 chunk 6 optimal weight: 0.2980 chunk 84 optimal weight: 1.9990 chunk 332 optimal weight: 0.5980 overall best weight: 0.3378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 152 GLN 0a 211 ASN ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN 0c 269 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 153 ASN 0d 211 ASN 0e 21 ASN ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 211 ASN 0e 269 ASN ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 211 ASN 0i 21 ASN ** 0i 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 21 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 211 ASN ** 0j 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4083 r_free = 0.4083 target = 0.149361 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.129953 restraints weight = 65956.059| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.132932 restraints weight = 42053.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.134793 restraints weight = 30764.812| |-----------------------------------------------------------------------------| r_work (final): 0.3931 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6872 moved from start: 0.9148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 27456 Z= 0.173 Angle : 0.786 21.026 37236 Z= 0.412 Chirality : 0.049 0.210 4032 Planarity : 0.004 0.030 4896 Dihedral : 5.486 24.786 3660 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 20.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 3.40 % Allowed : 31.21 % Favored : 65.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.15), residues: 3312 helix: 0.64 (0.13), residues: 1692 sheet: -2.72 (0.25), residues: 372 loop : -0.65 (0.18), residues: 1248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.080 0.003 TRP0j 41 HIS 0.003 0.001 HIS0f 26 PHE 0.042 0.003 PHE0l 104 TYR 0.032 0.002 TYR0b 73 ARG 0.005 0.000 ARG0b 162 Details of bonding type rmsd hydrogen bonds : bond 0.03494 ( 1272) hydrogen bonds : angle 5.05110 ( 3672) covalent geometry : bond 0.00403 (27456) covalent geometry : angle 0.78615 (37236) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1474 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 1378 time to evaluate : 2.806 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: 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: 0a 16 GLN cc_start: 0.8084 (mm-40) cc_final: 0.7518 (mm-40) REVERT: 0a 33 SER cc_start: 0.9077 (m) cc_final: 0.8816 (p) REVERT: 0a 52 PHE cc_start: 0.7998 (t80) cc_final: 0.7695 (t80) REVERT: 0a 121 ILE cc_start: 0.8162 (mt) cc_final: 0.7905 (mt) REVERT: 0a 134 LEU cc_start: 0.8746 (mt) cc_final: 0.8452 (mt) REVERT: 0a 145 LYS cc_start: 0.9029 (ttmm) cc_final: 0.8419 (ttmm) REVERT: 0a 162 ARG cc_start: 0.8018 (mtm-85) cc_final: 0.7521 (mtm-85) REVERT: 0a 188 HIS cc_start: 0.8367 (t-90) cc_final: 0.7544 (p-80) REVERT: 0a 198 VAL cc_start: 0.9254 (p) cc_final: 0.9028 (p) REVERT: 0a 205 TYR cc_start: 0.6925 (t80) cc_final: 0.6468 (t80) REVERT: 0a 220 GLU cc_start: 0.8265 (tt0) cc_final: 0.7900 (tt0) REVERT: 0a 277 LYS cc_start: 0.7412 (OUTLIER) cc_final: 0.7170 (mmtt) REVERT: 0a 279 LYS cc_start: 0.8683 (pttt) cc_final: 0.8396 (tmtt) REVERT: 0b 16 GLN cc_start: 0.8095 (mm-40) cc_final: 0.7512 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8355 (tpt170) cc_final: 0.8098 (tpp80) REVERT: 0b 23 TRP cc_start: 0.8622 (m100) cc_final: 0.7859 (m100) REVERT: 0b 25 ILE cc_start: 0.8236 (mt) cc_final: 0.7873 (mm) REVERT: 0b 29 ASN cc_start: 0.8470 (m-40) cc_final: 0.8153 (m110) REVERT: 0b 32 GLN cc_start: 0.8118 (pt0) cc_final: 0.7528 (pm20) REVERT: 0b 37 GLN cc_start: 0.7682 (mm110) cc_final: 0.7313 (mm110) REVERT: 0b 39 PHE cc_start: 0.6200 (m-80) cc_final: 0.5329 (m-80) REVERT: 0b 41 TRP cc_start: 0.8090 (m100) cc_final: 0.7873 (m100) REVERT: 0b 65 PHE cc_start: 0.6638 (t80) cc_final: 0.6425 (t80) REVERT: 0b 107 TYR cc_start: 0.5951 (OUTLIER) cc_final: 0.4435 (m-10) REVERT: 0b 124 ASN cc_start: 0.7966 (p0) cc_final: 0.7355 (p0) REVERT: 0b 134 LEU cc_start: 0.8726 (mt) cc_final: 0.8456 (mt) REVERT: 0b 145 LYS cc_start: 0.8647 (ttmm) cc_final: 0.8092 (ttmm) REVERT: 0b 146 GLU cc_start: 0.8193 (mt-10) cc_final: 0.7867 (mm-30) REVERT: 0b 205 TYR cc_start: 0.7166 (t80) cc_final: 0.6555 (t80) REVERT: 0b 213 GLN cc_start: 0.8464 (tp40) cc_final: 0.8077 (tp40) REVERT: 0b 221 MET cc_start: 0.7485 (OUTLIER) cc_final: 0.7134 (tpt) REVERT: 0b 222 MET cc_start: 0.7972 (mmp) cc_final: 0.7636 (mmp) REVERT: 0b 267 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.7980 (tptt) REVERT: 0b 279 LYS cc_start: 0.8631 (pttt) cc_final: 0.8263 (pttt) REVERT: 0b 281 ARG cc_start: 0.7989 (ttm170) cc_final: 0.7270 (ttm170) REVERT: 0b 282 TYR cc_start: 0.7772 (p90) cc_final: 0.7405 (p90) REVERT: 0c 16 GLN cc_start: 0.8376 (mm110) cc_final: 0.7701 (mm110) REVERT: 0c 23 TRP cc_start: 0.8509 (m100) cc_final: 0.8016 (m100) REVERT: 0c 30 TYR cc_start: 0.8623 (t80) cc_final: 0.7916 (t80) REVERT: 0c 33 SER cc_start: 0.8969 (m) cc_final: 0.8675 (p) REVERT: 0c 41 TRP cc_start: 0.8059 (m100) cc_final: 0.7821 (m100) REVERT: 0c 52 PHE cc_start: 0.8048 (t80) cc_final: 0.7615 (t80) REVERT: 0c 145 LYS cc_start: 0.8789 (ttmm) cc_final: 0.8029 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8443 (t0) cc_final: 0.8048 (t0) REVERT: 0c 152 GLN cc_start: 0.7738 (tp-100) cc_final: 0.7004 (tp-100) REVERT: 0c 181 ASN cc_start: 0.7725 (m-40) cc_final: 0.7322 (m-40) REVERT: 0c 205 TYR cc_start: 0.6876 (t80) cc_final: 0.6392 (t80) REVERT: 0c 213 GLN cc_start: 0.8555 (tp40) cc_final: 0.8019 (tp40) REVERT: 0c 218 TRP cc_start: 0.8557 (t-100) cc_final: 0.8235 (t-100) REVERT: 0c 222 MET cc_start: 0.7887 (mmp) cc_final: 0.7331 (mmt) REVERT: 0c 266 GLU cc_start: 0.7278 (pp20) cc_final: 0.6992 (pp20) REVERT: 0d 16 GLN cc_start: 0.8212 (mm-40) cc_final: 0.7634 (mm-40) REVERT: 0d 17 ARG cc_start: 0.7848 (tmt-80) cc_final: 0.7354 (tmt-80) REVERT: 0d 23 TRP cc_start: 0.8698 (t-100) cc_final: 0.7380 (t-100) REVERT: 0d 30 TYR cc_start: 0.8243 (t80) cc_final: 0.7671 (t80) REVERT: 0d 33 SER cc_start: 0.9027 (m) cc_final: 0.8786 (p) REVERT: 0d 52 PHE cc_start: 0.8056 (t80) cc_final: 0.7755 (t80) REVERT: 0d 121 ILE cc_start: 0.8073 (mt) cc_final: 0.7815 (mt) REVERT: 0d 134 LEU cc_start: 0.8689 (mt) cc_final: 0.8392 (mt) REVERT: 0d 145 LYS cc_start: 0.8967 (ttmm) cc_final: 0.8428 (ttmm) REVERT: 0d 152 GLN cc_start: 0.8119 (tp40) cc_final: 0.7538 (tp40) REVERT: 0d 188 HIS cc_start: 0.8313 (t-90) cc_final: 0.6969 (p-80) REVERT: 0d 205 TYR cc_start: 0.6871 (t80) cc_final: 0.6598 (t80) REVERT: 0d 208 ASP cc_start: 0.8206 (p0) cc_final: 0.6983 (p0) REVERT: 0d 210 LEU cc_start: 0.9031 (mt) cc_final: 0.8780 (mt) REVERT: 0d 222 MET cc_start: 0.8111 (mmp) cc_final: 0.7631 (mmp) REVERT: 0d 248 GLU cc_start: 0.8572 (tp30) cc_final: 0.8074 (tp30) REVERT: 0d 251 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8260 (mt-10) REVERT: 0d 266 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7105 (mm-30) REVERT: 0d 267 LYS cc_start: 0.8378 (tppt) cc_final: 0.7958 (tppt) REVERT: 0d 279 LYS cc_start: 0.8574 (pttt) cc_final: 0.8240 (tttt) REVERT: 0d 281 ARG cc_start: 0.7804 (tpp-160) cc_final: 0.7436 (mtt90) REVERT: 0e 16 GLN cc_start: 0.8199 (mm-40) cc_final: 0.7720 (mm-40) REVERT: 0e 22 ARG cc_start: 0.8521 (tpt170) cc_final: 0.8228 (tpp80) REVERT: 0e 23 TRP cc_start: 0.8671 (m100) cc_final: 0.8111 (m100) REVERT: 0e 25 ILE cc_start: 0.8316 (mt) cc_final: 0.7786 (mm) REVERT: 0e 29 ASN cc_start: 0.8504 (m-40) cc_final: 0.8259 (m-40) REVERT: 0e 37 GLN cc_start: 0.7545 (tm-30) cc_final: 0.7016 (tm-30) REVERT: 0e 52 PHE cc_start: 0.7943 (t80) cc_final: 0.7634 (t80) REVERT: 0e 143 GLU cc_start: 0.8311 (tp30) cc_final: 0.7375 (tp30) REVERT: 0e 145 LYS cc_start: 0.8744 (ttmm) cc_final: 0.8197 (ttmm) REVERT: 0e 151 ASN cc_start: 0.8538 (m110) cc_final: 0.8091 (t0) REVERT: 0e 162 ARG cc_start: 0.7122 (mtm-85) cc_final: 0.6757 (ttm-80) REVERT: 0e 205 TYR cc_start: 0.7146 (t80) cc_final: 0.6635 (t80) REVERT: 0e 209 LYS cc_start: 0.8939 (mtmt) cc_final: 0.8249 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8690 (tp40) cc_final: 0.8378 (tp40) REVERT: 0e 221 MET cc_start: 0.7630 (tpt) cc_final: 0.7195 (tpt) REVERT: 0e 222 MET cc_start: 0.8034 (mmp) cc_final: 0.7587 (mmp) REVERT: 0e 251 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8211 (mt-10) REVERT: 0e 262 GLU cc_start: 0.7371 (mm-30) cc_final: 0.6735 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8685 (pttt) cc_final: 0.8427 (pttt) REVERT: 0e 281 ARG cc_start: 0.7609 (tpp-160) cc_final: 0.7267 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8399 (mm-40) cc_final: 0.7675 (mm-40) REVERT: 0f 25 ILE cc_start: 0.8107 (mt) cc_final: 0.7864 (mm) REVERT: 0f 30 TYR cc_start: 0.8568 (t80) cc_final: 0.7807 (t80) REVERT: 0f 33 SER cc_start: 0.8893 (m) cc_final: 0.8692 (p) REVERT: 0f 49 ASN cc_start: 0.8823 (t0) cc_final: 0.8170 (t0) REVERT: 0f 52 PHE cc_start: 0.7912 (t80) cc_final: 0.7486 (t80) REVERT: 0f 83 GLN cc_start: 0.7414 (pp30) cc_final: 0.7184 (tm-30) REVERT: 0f 145 LYS cc_start: 0.8784 (ttmm) cc_final: 0.8445 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8503 (t0) cc_final: 0.8120 (t0) REVERT: 0f 162 ARG cc_start: 0.6664 (tpp80) cc_final: 0.6382 (tpp80) REVERT: 0f 200 LYS cc_start: 0.8849 (tppp) cc_final: 0.8632 (tptm) REVERT: 0f 205 TYR cc_start: 0.6964 (t80) cc_final: 0.6589 (t80) REVERT: 0f 222 MET cc_start: 0.8160 (mmp) cc_final: 0.7610 (mmp) REVERT: 0g 16 GLN cc_start: 0.8372 (mm-40) cc_final: 0.7655 (mm-40) REVERT: 0g 23 TRP cc_start: 0.8486 (t-100) cc_final: 0.7661 (t-100) REVERT: 0g 30 TYR cc_start: 0.8068 (t80) cc_final: 0.7526 (t80) REVERT: 0g 33 SER cc_start: 0.9039 (m) cc_final: 0.8787 (p) REVERT: 0g 123 ASN cc_start: 0.6973 (t0) cc_final: 0.6491 (t0) REVERT: 0g 134 LEU cc_start: 0.8680 (mt) cc_final: 0.8395 (mt) REVERT: 0g 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8340 (ttmm) REVERT: 0g 152 GLN cc_start: 0.8236 (tp40) cc_final: 0.7728 (tp40) REVERT: 0g 153 ASN cc_start: 0.8616 (m-40) cc_final: 0.8384 (m-40) REVERT: 0g 188 HIS cc_start: 0.8529 (t-90) cc_final: 0.6954 (p-80) REVERT: 0g 189 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6780 (mt-10) REVERT: 0g 205 TYR cc_start: 0.7368 (t80) cc_final: 0.6338 (t80) REVERT: 0g 208 ASP cc_start: 0.8041 (p0) cc_final: 0.6180 (p0) REVERT: 0g 210 LEU cc_start: 0.8996 (mt) cc_final: 0.8756 (mt) REVERT: 0g 220 GLU cc_start: 0.8311 (tt0) cc_final: 0.7986 (tt0) REVERT: 0g 256 VAL cc_start: 0.9294 (p) cc_final: 0.9046 (m) REVERT: 0g 281 ARG cc_start: 0.7569 (tpp-160) cc_final: 0.7359 (ttm170) REVERT: 0h 16 GLN cc_start: 0.8184 (mm-40) cc_final: 0.7755 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8770 (m100) cc_final: 0.8322 (m100) REVERT: 0h 30 TYR cc_start: 0.8352 (t80) cc_final: 0.7661 (t80) REVERT: 0h 32 GLN cc_start: 0.8251 (pt0) cc_final: 0.7459 (pm20) REVERT: 0h 39 PHE cc_start: 0.5159 (m-10) cc_final: 0.4922 (m-10) REVERT: 0h 94 ARG cc_start: 0.7905 (mtt180) cc_final: 0.7554 (mtt180) REVERT: 0h 124 ASN cc_start: 0.8227 (p0) cc_final: 0.7715 (p0) REVERT: 0h 134 LEU cc_start: 0.8714 (mt) cc_final: 0.8435 (mt) REVERT: 0h 137 PHE cc_start: 0.7940 (m-80) cc_final: 0.7629 (m-10) REVERT: 0h 145 LYS cc_start: 0.8673 (ttmm) cc_final: 0.8006 (ttmm) REVERT: 0h 151 ASN cc_start: 0.8400 (m110) cc_final: 0.8134 (t0) REVERT: 0h 205 TYR cc_start: 0.7175 (t80) cc_final: 0.6581 (t80) REVERT: 0h 213 GLN cc_start: 0.8471 (tp40) cc_final: 0.8170 (tp40) REVERT: 0h 221 MET cc_start: 0.7398 (OUTLIER) cc_final: 0.6953 (tpt) REVERT: 0h 222 MET cc_start: 0.8274 (mmp) cc_final: 0.7762 (mmp) REVERT: 0h 279 LYS cc_start: 0.8790 (pttt) cc_final: 0.8504 (pttt) REVERT: 0h 281 ARG cc_start: 0.8049 (ttm170) cc_final: 0.7846 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8356 (mm-40) cc_final: 0.7662 (mm-40) REVERT: 0i 30 TYR cc_start: 0.8597 (t80) cc_final: 0.7765 (t80) REVERT: 0i 33 SER cc_start: 0.8822 (m) cc_final: 0.8515 (p) REVERT: 0i 41 TRP cc_start: 0.7874 (m100) cc_final: 0.7652 (m100) REVERT: 0i 49 ASN cc_start: 0.8820 (t0) cc_final: 0.8190 (t0) REVERT: 0i 52 PHE cc_start: 0.8008 (t80) cc_final: 0.7554 (t80) REVERT: 0i 100 TYR cc_start: 0.5122 (OUTLIER) cc_final: 0.4686 (t80) REVERT: 0i 145 LYS cc_start: 0.8764 (ttmm) cc_final: 0.8467 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8357 (m110) cc_final: 0.8004 (t0) REVERT: 0i 162 ARG cc_start: 0.7460 (mtt90) cc_final: 0.6762 (mmt90) REVERT: 0i 172 LYS cc_start: 0.6202 (tptt) cc_final: 0.5700 (tmtt) REVERT: 0i 188 HIS cc_start: 0.8729 (t-90) cc_final: 0.7069 (p-80) REVERT: 0i 205 TYR cc_start: 0.7208 (t80) cc_final: 0.6628 (t80) REVERT: 0i 208 ASP cc_start: 0.8458 (p0) cc_final: 0.7552 (p0) REVERT: 0i 249 GLN cc_start: 0.8501 (tp40) cc_final: 0.7989 (tp40) REVERT: 0i 277 LYS cc_start: 0.7346 (mppt) cc_final: 0.6937 (mmtm) REVERT: 0i 280 PHE cc_start: 0.7344 (m-80) cc_final: 0.6872 (m-80) REVERT: 0i 281 ARG cc_start: 0.8081 (ttm170) cc_final: 0.7615 (mtt-85) REVERT: 0j 16 GLN cc_start: 0.8383 (mm-40) cc_final: 0.7771 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8658 (tpp-160) cc_final: 0.8386 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8186 (mt) cc_final: 0.7908 (mm) REVERT: 0j 30 TYR cc_start: 0.8429 (t80) cc_final: 0.7811 (t80) REVERT: 0j 33 SER cc_start: 0.8915 (m) cc_final: 0.8711 (p) REVERT: 0j 37 GLN cc_start: 0.7514 (mm110) cc_final: 0.7297 (mm110) REVERT: 0j 41 TRP cc_start: 0.7684 (m100) cc_final: 0.7189 (m100) REVERT: 0j 49 ASN cc_start: 0.9023 (t0) cc_final: 0.8372 (t0) REVERT: 0j 52 PHE cc_start: 0.8015 (t80) cc_final: 0.7604 (t80) REVERT: 0j 145 LYS cc_start: 0.8846 (ttmm) cc_final: 0.8397 (ttmm) REVERT: 0j 152 GLN cc_start: 0.8139 (tp40) cc_final: 0.7841 (tp40) REVERT: 0j 172 LYS cc_start: 0.5911 (tptt) cc_final: 0.5484 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8142 (OUTLIER) cc_final: 0.7215 (p-80) REVERT: 0j 205 TYR cc_start: 0.6795 (t80) cc_final: 0.6581 (t80) REVERT: 0j 251 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8491 (tt0) REVERT: 0j 266 GLU cc_start: 0.7385 (pp20) cc_final: 0.7176 (pp20) REVERT: 0k 16 GLN cc_start: 0.8134 (mm-40) cc_final: 0.7815 (mm-40) REVERT: 0k 25 ILE cc_start: 0.8240 (mt) cc_final: 0.7654 (mm) REVERT: 0k 29 ASN cc_start: 0.8540 (m-40) cc_final: 0.8124 (m-40) REVERT: 0k 30 TYR cc_start: 0.8262 (t80) cc_final: 0.7654 (t80) REVERT: 0k 32 GLN cc_start: 0.8161 (pt0) cc_final: 0.7540 (pm20) REVERT: 0k 37 GLN cc_start: 0.7463 (mm110) cc_final: 0.7027 (mm110) REVERT: 0k 52 PHE cc_start: 0.7926 (t80) cc_final: 0.7551 (t80) REVERT: 0k 123 ASN cc_start: 0.6979 (t0) cc_final: 0.6550 (t0) REVERT: 0k 134 LEU cc_start: 0.8825 (mt) cc_final: 0.8496 (mt) REVERT: 0k 145 LYS cc_start: 0.8734 (ttmm) cc_final: 0.8378 (ttmm) REVERT: 0k 188 HIS cc_start: 0.8410 (t-90) cc_final: 0.7251 (p-80) REVERT: 0k 205 TYR cc_start: 0.7108 (t80) cc_final: 0.6518 (t80) REVERT: 0k 222 MET cc_start: 0.8098 (mmp) cc_final: 0.7237 (mmt) REVERT: 0k 261 ARG cc_start: 0.7989 (mmt-90) cc_final: 0.7471 (mmt-90) REVERT: 0k 279 LYS cc_start: 0.8721 (pttt) cc_final: 0.8251 (pttt) REVERT: 0l 16 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7652 (mm-40) REVERT: 0l 17 ARG cc_start: 0.7950 (tmt-80) cc_final: 0.7428 (tmt-80) REVERT: 0l 23 TRP cc_start: 0.8421 (t-100) cc_final: 0.7676 (t-100) REVERT: 0l 30 TYR cc_start: 0.8306 (t80) cc_final: 0.7803 (t80) REVERT: 0l 33 SER cc_start: 0.8986 (m) cc_final: 0.8767 (p) REVERT: 0l 123 ASN cc_start: 0.7502 (t0) cc_final: 0.6710 (t0) REVERT: 0l 134 LEU cc_start: 0.8616 (mt) cc_final: 0.8356 (mt) REVERT: 0l 145 LYS cc_start: 0.8867 (ttmm) cc_final: 0.8249 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8622 (t0) cc_final: 0.8129 (t0) REVERT: 0l 152 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.7481 (tp-100) REVERT: 0l 153 ASN cc_start: 0.8223 (m-40) cc_final: 0.7830 (m-40) REVERT: 0l 181 ASN cc_start: 0.7734 (m-40) cc_final: 0.7405 (m-40) REVERT: 0l 188 HIS cc_start: 0.8481 (t-90) cc_final: 0.6982 (p-80) REVERT: 0l 189 GLU cc_start: 0.7483 (mp0) cc_final: 0.6767 (mp0) REVERT: 0l 205 TYR cc_start: 0.7110 (t80) cc_final: 0.6272 (t80) REVERT: 0l 208 ASP cc_start: 0.8205 (p0) cc_final: 0.6693 (p0) REVERT: 0l 209 LYS cc_start: 0.9101 (mtmt) cc_final: 0.8655 (mtmt) REVERT: 0l 218 TRP cc_start: 0.8796 (OUTLIER) cc_final: 0.8143 (t60) REVERT: 0l 222 MET cc_start: 0.8028 (mmp) cc_final: 0.7445 (mmp) REVERT: 0l 281 ARG cc_start: 0.7758 (tpp-160) cc_final: 0.7409 (ttm170) outliers start: 96 outliers final: 71 residues processed: 1412 average time/residue: 0.3935 time to fit residues: 863.8953 Evaluate side-chains 1442 residues out of total 3012 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 1362 time to evaluate : 2.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 206 VAL Chi-restraints excluded: chain 0a residue 207 VAL Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0a residue 258 LEU Chi-restraints excluded: chain 0a residue 277 LYS Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 107 TYR Chi-restraints excluded: chain 0b residue 109 TYR Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 221 MET Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 251 GLU Chi-restraints excluded: chain 0b residue 267 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 109 TYR Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 215 ASN Chi-restraints excluded: chain 0g residue 53 LEU Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 40 GLU Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 100 TYR Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 149 SER Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 63 VAL Chi-restraints excluded: chain 0j residue 133 THR Chi-restraints excluded: chain 0j residue 149 SER Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 188 HIS Chi-restraints excluded: chain 0k residue 27 TYR Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 133 THR Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 92 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 218 TRP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 281 optimal weight: 0.6980 chunk 141 optimal weight: 0.6980 chunk 87 optimal weight: 0.9980 chunk 133 optimal weight: 0.5980 chunk 153 optimal weight: 0.9980 chunk 289 optimal weight: 0.1980 chunk 287 optimal weight: 2.9990 chunk 292 optimal weight: 0.6980 chunk 232 optimal weight: 0.7980 chunk 210 optimal weight: 0.6980 chunk 328 optimal weight: 0.4980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 152 GLN 0a 211 ASN ** 0b 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 155 GLN 0c 176 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 77 ASN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4064 r_free = 0.4064 target = 0.147982 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.128018 restraints weight = 66076.472| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.130911 restraints weight = 42887.139| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.132825 restraints weight = 31850.796| |-----------------------------------------------------------------------------| r_work (final): 0.3899 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.9285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 27456 Z= 0.218 Angle : 0.824 20.193 37236 Z= 0.435 Chirality : 0.050 0.233 4032 Planarity : 0.004 0.037 4896 Dihedral : 5.600 25.286 3660 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 23.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.56 % Favored : 95.44 % Rotamer: Outliers : 3.30 % Allowed : 31.88 % Favored : 64.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.15), residues: 3312 helix: 0.57 (0.13), residues: 1692 sheet: -2.84 (0.22), residues: 360 loop : -0.36 (0.19), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.004 TRP0f 41 HIS 0.003 0.001 HIS0a 188 PHE 0.047 0.003 PHE0l 104 TYR 0.031 0.002 TYR0d 107 ARG 0.005 0.001 ARG0b 162 Details of bonding type rmsd hydrogen bonds : bond 0.03721 ( 1272) hydrogen bonds : angle 5.22656 ( 3672) covalent geometry : bond 0.00493 (27456) covalent geometry : angle 0.82407 (37236) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17540.92 seconds wall clock time: 310 minutes 40.98 seconds (18640.98 seconds total)