Starting phenix.real_space_refine on Tue Aug 26 14:03:08 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.cif Found real_map, /net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.43 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.map" model { file = "/net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8xvd_38697/08_2025/8xvd_38697.cif" } resolution = 4.43 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.015 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 40 5.49 5 S 180 5.16 5 C 23340 2.51 5 N 6960 2.21 5 O 7080 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 37600 Number of models: 1 Model: "" Number of chains: 40 Chain: "A" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "B" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "C" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "D" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "E" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "F" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "G" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "H" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "I" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "J" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "K" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "L" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "M" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "N" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "O" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "P" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "Q" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "R" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "S" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "T" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 235, 1853 Classifications: {'peptide': 235} Link IDs: {'PTRANS': 8, 'TRANS': 226} Chain breaks: 1 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 7.57, per 1000 atoms: 0.20 Number of scatterers: 37600 At special positions: 0 Unit cell: (181.22, 174.66, 87.74, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 180 16.00 P 40 15.00 O 7080 8.00 N 6960 7.00 C 23340 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: 3.11 Conformation dependent library (CDL) restraints added in 1.5 seconds Enol-peptide restraints added in 953.7 nanoseconds 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8840 Finding SS restraints... Secondary structure from input PDB file: 260 helices and 20 sheets defined 64.3% alpha, 5.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.20 Creating SS restraints... Processing helix chain 'A' and resid 76 through 93 Processing helix chain 'A' and resid 105 through 117 Processing helix chain 'A' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA A 130 " --> pdb=" O PRO A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 131 through 143 Processing helix chain 'A' and resid 152 through 164 Processing helix chain 'A' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS A 177 " --> pdb=" O GLU A 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU A 178 " --> pdb=" O ALA A 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 174 through 178' Processing helix chain 'A' and resid 179 through 192 Processing helix chain 'A' and resid 203 through 208 Processing helix chain 'A' and resid 218 through 225 Processing helix chain 'A' and resid 235 through 246 Processing helix chain 'A' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS A 263 " --> pdb=" O GLN A 259 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 284 Processing helix chain 'A' and resid 289 through 298 Processing helix chain 'B' and resid 76 through 93 Processing helix chain 'B' and resid 105 through 117 Processing helix chain 'B' and resid 126 through 130 removed outlier: 3.662A pdb=" N ALA B 130 " --> pdb=" O PRO B 127 " (cutoff:3.500A) Processing helix chain 'B' and resid 131 through 143 Processing helix chain 'B' and resid 152 through 164 Processing helix chain 'B' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS B 177 " --> pdb=" O GLU B 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU B 178 " --> pdb=" O ALA B 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 174 through 178' Processing helix chain 'B' and resid 179 through 192 Processing helix chain 'B' and resid 203 through 208 Processing helix chain 'B' and resid 218 through 225 Processing helix chain 'B' and resid 235 through 246 Processing helix chain 'B' and resid 250 through 263 removed outlier: 3.581A pdb=" N LYS B 263 " --> pdb=" O GLN B 259 " (cutoff:3.500A) Processing helix chain 'B' and resid 265 through 284 Processing helix chain 'B' and resid 289 through 298 Processing helix chain 'C' and resid 76 through 93 Processing helix chain 'C' and resid 105 through 117 Processing helix chain 'C' and resid 126 through 130 removed outlier: 3.662A pdb=" N ALA C 130 " --> pdb=" O PRO C 127 " (cutoff:3.500A) Processing helix chain 'C' and resid 131 through 143 Processing helix chain 'C' and resid 152 through 164 Processing helix chain 'C' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS C 177 " --> pdb=" O GLU C 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU C 178 " --> pdb=" O ALA C 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 174 through 178' Processing helix chain 'C' and resid 179 through 192 Processing helix chain 'C' and resid 203 through 208 Processing helix chain 'C' and resid 218 through 225 Processing helix chain 'C' and resid 235 through 246 Processing helix chain 'C' and resid 250 through 263 removed outlier: 3.581A pdb=" N LYS C 263 " --> pdb=" O GLN C 259 " (cutoff:3.500A) Processing helix chain 'C' and resid 265 through 284 Processing helix chain 'C' and resid 289 through 298 Processing helix chain 'D' and resid 76 through 93 Processing helix chain 'D' and resid 105 through 117 Processing helix chain 'D' and resid 126 through 130 removed outlier: 3.662A pdb=" N ALA D 130 " --> pdb=" O PRO D 127 " (cutoff:3.500A) Processing helix chain 'D' and resid 131 through 143 Processing helix chain 'D' and resid 152 through 164 Processing helix chain 'D' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS D 177 " --> pdb=" O GLU D 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU D 178 " --> pdb=" O ALA D 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 174 through 178' Processing helix chain 'D' and resid 179 through 192 Processing helix chain 'D' and resid 203 through 208 Processing helix chain 'D' and resid 218 through 225 Processing helix chain 'D' and resid 235 through 246 Processing helix chain 'D' and resid 250 through 263 removed outlier: 3.581A pdb=" N LYS D 263 " --> pdb=" O GLN D 259 " (cutoff:3.500A) Processing helix chain 'D' and resid 265 through 284 Processing helix chain 'D' and resid 289 through 298 Processing helix chain 'E' and resid 76 through 93 Processing helix chain 'E' and resid 105 through 117 Processing helix chain 'E' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA E 130 " --> pdb=" O PRO E 127 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 143 Processing helix chain 'E' and resid 152 through 164 Processing helix chain 'E' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS E 177 " --> pdb=" O GLU E 174 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU E 178 " --> pdb=" O ALA E 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 174 through 178' Processing helix chain 'E' and resid 179 through 192 Processing helix chain 'E' and resid 203 through 208 Processing helix chain 'E' and resid 218 through 225 Processing helix chain 'E' and resid 235 through 246 Processing helix chain 'E' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS E 263 " --> pdb=" O GLN E 259 " (cutoff:3.500A) Processing helix chain 'E' and resid 265 through 284 Processing helix chain 'E' and resid 289 through 298 Processing helix chain 'F' and resid 76 through 93 Processing helix chain 'F' and resid 105 through 117 Processing helix chain 'F' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA F 130 " --> pdb=" O PRO F 127 " (cutoff:3.500A) Processing helix chain 'F' and resid 131 through 143 Processing helix chain 'F' and resid 152 through 164 Processing helix chain 'F' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS F 177 " --> pdb=" O GLU F 174 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU F 178 " --> pdb=" O ALA F 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 174 through 178' Processing helix chain 'F' and resid 179 through 192 Processing helix chain 'F' and resid 203 through 208 Processing helix chain 'F' and resid 218 through 225 Processing helix chain 'F' and resid 235 through 246 Processing helix chain 'F' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS F 263 " --> pdb=" O GLN F 259 " (cutoff:3.500A) Processing helix chain 'F' and resid 265 through 284 Processing helix chain 'F' and resid 289 through 298 Processing helix chain 'G' and resid 76 through 93 Processing helix chain 'G' and resid 105 through 117 Processing helix chain 'G' and resid 126 through 130 removed outlier: 3.662A pdb=" N ALA G 130 " --> pdb=" O PRO G 127 " (cutoff:3.500A) Processing helix chain 'G' and resid 131 through 143 Processing helix chain 'G' and resid 152 through 164 Processing helix chain 'G' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS G 177 " --> pdb=" O GLU G 174 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU G 178 " --> pdb=" O ALA G 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 174 through 178' Processing helix chain 'G' and resid 179 through 192 Processing helix chain 'G' and resid 203 through 208 Processing helix chain 'G' and resid 218 through 225 Processing helix chain 'G' and resid 235 through 246 Processing helix chain 'G' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS G 263 " --> pdb=" O GLN G 259 " (cutoff:3.500A) Processing helix chain 'G' and resid 265 through 284 Processing helix chain 'G' and resid 289 through 298 Processing helix chain 'H' and resid 76 through 93 Processing helix chain 'H' and resid 105 through 117 Processing helix chain 'H' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA H 130 " --> pdb=" O PRO H 127 " (cutoff:3.500A) Processing helix chain 'H' and resid 131 through 143 Processing helix chain 'H' and resid 152 through 164 Processing helix chain 'H' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS H 177 " --> pdb=" O GLU H 174 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU H 178 " --> pdb=" O ALA H 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 174 through 178' Processing helix chain 'H' and resid 179 through 192 Processing helix chain 'H' and resid 203 through 208 Processing helix chain 'H' and resid 218 through 225 Processing helix chain 'H' and resid 235 through 246 Processing helix chain 'H' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS H 263 " --> pdb=" O GLN H 259 " (cutoff:3.500A) Processing helix chain 'H' and resid 265 through 284 Processing helix chain 'H' and resid 289 through 298 Processing helix chain 'I' and resid 76 through 93 Processing helix chain 'I' and resid 105 through 117 Processing helix chain 'I' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA I 130 " --> pdb=" O PRO I 127 " (cutoff:3.500A) Processing helix chain 'I' and resid 131 through 143 Processing helix chain 'I' and resid 152 through 164 Processing helix chain 'I' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS I 177 " --> pdb=" O GLU I 174 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU I 178 " --> pdb=" O ALA I 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 174 through 178' Processing helix chain 'I' and resid 179 through 192 Processing helix chain 'I' and resid 203 through 208 Processing helix chain 'I' and resid 218 through 225 Processing helix chain 'I' and resid 235 through 246 Processing helix chain 'I' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS I 263 " --> pdb=" O GLN I 259 " (cutoff:3.500A) Processing helix chain 'I' and resid 265 through 284 Processing helix chain 'I' and resid 289 through 298 Processing helix chain 'J' and resid 76 through 93 Processing helix chain 'J' and resid 105 through 117 Processing helix chain 'J' and resid 126 through 130 removed outlier: 3.662A pdb=" N ALA J 130 " --> pdb=" O PRO J 127 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 143 Processing helix chain 'J' and resid 152 through 164 Processing helix chain 'J' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS J 177 " --> pdb=" O GLU J 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU J 178 " --> pdb=" O ALA J 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 174 through 178' Processing helix chain 'J' and resid 179 through 192 Processing helix chain 'J' and resid 203 through 208 Processing helix chain 'J' and resid 218 through 225 Processing helix chain 'J' and resid 235 through 246 Processing helix chain 'J' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS J 263 " --> pdb=" O GLN J 259 " (cutoff:3.500A) Processing helix chain 'J' and resid 265 through 284 Processing helix chain 'J' and resid 289 through 298 Processing helix chain 'K' and resid 76 through 93 Processing helix chain 'K' and resid 105 through 117 Processing helix chain 'K' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA K 130 " --> pdb=" O PRO K 127 " (cutoff:3.500A) Processing helix chain 'K' and resid 131 through 143 Processing helix chain 'K' and resid 152 through 164 Processing helix chain 'K' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS K 177 " --> pdb=" O GLU K 174 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU K 178 " --> pdb=" O ALA K 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 174 through 178' Processing helix chain 'K' and resid 179 through 192 Processing helix chain 'K' and resid 203 through 208 Processing helix chain 'K' and resid 218 through 225 Processing helix chain 'K' and resid 235 through 246 Processing helix chain 'K' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS K 263 " --> pdb=" O GLN K 259 " (cutoff:3.500A) Processing helix chain 'K' and resid 265 through 284 Processing helix chain 'K' and resid 289 through 298 Processing helix chain 'L' and resid 76 through 93 Processing helix chain 'L' and resid 105 through 117 Processing helix chain 'L' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA L 130 " --> pdb=" O PRO L 127 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 143 Processing helix chain 'L' and resid 152 through 164 Processing helix chain 'L' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS L 177 " --> pdb=" O GLU L 174 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU L 178 " --> pdb=" O ALA L 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 174 through 178' Processing helix chain 'L' and resid 179 through 192 Processing helix chain 'L' and resid 203 through 208 Processing helix chain 'L' and resid 218 through 225 Processing helix chain 'L' and resid 235 through 246 Processing helix chain 'L' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS L 263 " --> pdb=" O GLN L 259 " (cutoff:3.500A) Processing helix chain 'L' and resid 265 through 284 Processing helix chain 'L' and resid 289 through 298 Processing helix chain 'M' and resid 76 through 93 Processing helix chain 'M' and resid 105 through 117 Processing helix chain 'M' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA M 130 " --> pdb=" O PRO M 127 " (cutoff:3.500A) Processing helix chain 'M' and resid 131 through 143 Processing helix chain 'M' and resid 152 through 164 Processing helix chain 'M' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS M 177 " --> pdb=" O GLU M 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU M 178 " --> pdb=" O ALA M 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 174 through 178' Processing helix chain 'M' and resid 179 through 192 Processing helix chain 'M' and resid 203 through 208 Processing helix chain 'M' and resid 218 through 225 Processing helix chain 'M' and resid 235 through 246 Processing helix chain 'M' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS M 263 " --> pdb=" O GLN M 259 " (cutoff:3.500A) Processing helix chain 'M' and resid 265 through 284 Processing helix chain 'M' and resid 289 through 298 Processing helix chain 'N' and resid 76 through 93 Processing helix chain 'N' and resid 105 through 117 Processing helix chain 'N' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA N 130 " --> pdb=" O PRO N 127 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 Processing helix chain 'N' and resid 152 through 164 Processing helix chain 'N' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS N 177 " --> pdb=" O GLU N 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU N 178 " --> pdb=" O ALA N 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 174 through 178' Processing helix chain 'N' and resid 179 through 192 Processing helix chain 'N' and resid 203 through 208 Processing helix chain 'N' and resid 218 through 225 Processing helix chain 'N' and resid 235 through 246 Processing helix chain 'N' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS N 263 " --> pdb=" O GLN N 259 " (cutoff:3.500A) Processing helix chain 'N' and resid 265 through 284 Processing helix chain 'N' and resid 289 through 298 Processing helix chain 'O' and resid 76 through 93 Processing helix chain 'O' and resid 105 through 117 Processing helix chain 'O' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA O 130 " --> pdb=" O PRO O 127 " (cutoff:3.500A) Processing helix chain 'O' and resid 131 through 143 Processing helix chain 'O' and resid 152 through 164 Processing helix chain 'O' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS O 177 " --> pdb=" O GLU O 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU O 178 " --> pdb=" O ALA O 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 174 through 178' Processing helix chain 'O' and resid 179 through 192 Processing helix chain 'O' and resid 203 through 208 Processing helix chain 'O' and resid 218 through 225 Processing helix chain 'O' and resid 235 through 246 Processing helix chain 'O' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS O 263 " --> pdb=" O GLN O 259 " (cutoff:3.500A) Processing helix chain 'O' and resid 265 through 284 Processing helix chain 'O' and resid 289 through 298 Processing helix chain 'P' and resid 76 through 93 Processing helix chain 'P' and resid 105 through 117 Processing helix chain 'P' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA P 130 " --> pdb=" O PRO P 127 " (cutoff:3.500A) Processing helix chain 'P' and resid 131 through 143 Processing helix chain 'P' and resid 152 through 164 Processing helix chain 'P' and resid 174 through 178 removed outlier: 3.649A pdb=" N HIS P 177 " --> pdb=" O GLU P 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU P 178 " --> pdb=" O ALA P 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 174 through 178' Processing helix chain 'P' and resid 179 through 192 Processing helix chain 'P' and resid 203 through 208 Processing helix chain 'P' and resid 218 through 225 Processing helix chain 'P' and resid 235 through 246 Processing helix chain 'P' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS P 263 " --> pdb=" O GLN P 259 " (cutoff:3.500A) Processing helix chain 'P' and resid 265 through 284 Processing helix chain 'P' and resid 289 through 298 Processing helix chain 'Q' and resid 76 through 93 Processing helix chain 'Q' and resid 105 through 117 Processing helix chain 'Q' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA Q 130 " --> pdb=" O PRO Q 127 " (cutoff:3.500A) Processing helix chain 'Q' and resid 131 through 143 Processing helix chain 'Q' and resid 152 through 164 Processing helix chain 'Q' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS Q 177 " --> pdb=" O GLU Q 174 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Q 178 " --> pdb=" O ALA Q 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 174 through 178' Processing helix chain 'Q' and resid 179 through 192 Processing helix chain 'Q' and resid 203 through 208 Processing helix chain 'Q' and resid 218 through 225 Processing helix chain 'Q' and resid 235 through 246 Processing helix chain 'Q' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS Q 263 " --> pdb=" O GLN Q 259 " (cutoff:3.500A) Processing helix chain 'Q' and resid 265 through 284 Processing helix chain 'Q' and resid 289 through 298 Processing helix chain 'R' and resid 76 through 93 Processing helix chain 'R' and resid 105 through 117 Processing helix chain 'R' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA R 130 " --> pdb=" O PRO R 127 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 Processing helix chain 'R' and resid 152 through 164 Processing helix chain 'R' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS R 177 " --> pdb=" O GLU R 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU R 178 " --> pdb=" O ALA R 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 174 through 178' Processing helix chain 'R' and resid 179 through 192 Processing helix chain 'R' and resid 203 through 208 Processing helix chain 'R' and resid 218 through 225 Processing helix chain 'R' and resid 235 through 246 Processing helix chain 'R' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS R 263 " --> pdb=" O GLN R 259 " (cutoff:3.500A) Processing helix chain 'R' and resid 265 through 284 Processing helix chain 'R' and resid 289 through 298 Processing helix chain 'S' and resid 76 through 93 Processing helix chain 'S' and resid 105 through 117 Processing helix chain 'S' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA S 130 " --> pdb=" O PRO S 127 " (cutoff:3.500A) Processing helix chain 'S' and resid 131 through 143 Processing helix chain 'S' and resid 152 through 164 Processing helix chain 'S' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS S 177 " --> pdb=" O GLU S 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU S 178 " --> pdb=" O ALA S 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 174 through 178' Processing helix chain 'S' and resid 179 through 192 Processing helix chain 'S' and resid 203 through 208 Processing helix chain 'S' and resid 218 through 225 Processing helix chain 'S' and resid 235 through 246 Processing helix chain 'S' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS S 263 " --> pdb=" O GLN S 259 " (cutoff:3.500A) Processing helix chain 'S' and resid 265 through 284 Processing helix chain 'S' and resid 289 through 298 Processing helix chain 'T' and resid 76 through 93 Processing helix chain 'T' and resid 105 through 117 Processing helix chain 'T' and resid 126 through 130 removed outlier: 3.663A pdb=" N ALA T 130 " --> pdb=" O PRO T 127 " (cutoff:3.500A) Processing helix chain 'T' and resid 131 through 143 Processing helix chain 'T' and resid 152 through 164 Processing helix chain 'T' and resid 174 through 178 removed outlier: 3.650A pdb=" N HIS T 177 " --> pdb=" O GLU T 174 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU T 178 " --> pdb=" O ALA T 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 174 through 178' Processing helix chain 'T' and resid 179 through 192 Processing helix chain 'T' and resid 203 through 208 Processing helix chain 'T' and resid 218 through 225 Processing helix chain 'T' and resid 235 through 246 Processing helix chain 'T' and resid 250 through 263 removed outlier: 3.582A pdb=" N LYS T 263 " --> pdb=" O GLN T 259 " (cutoff:3.500A) Processing helix chain 'T' and resid 265 through 284 Processing helix chain 'T' and resid 289 through 298 Processing sheet with id=AA1, first strand: chain 'A' and resid 121 through 124 removed outlier: 3.511A pdb=" N ASP A 173 " --> pdb=" O ILE A 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS A 227 " --> pdb=" O ILE A 95 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP B 173 " --> pdb=" O ILE B 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS B 227 " --> pdb=" O ILE B 95 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP C 173 " --> pdb=" O ILE C 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS C 227 " --> pdb=" O ILE C 95 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP D 173 " --> pdb=" O ILE D 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS D 227 " --> pdb=" O ILE D 95 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP E 173 " --> pdb=" O ILE E 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS E 227 " --> pdb=" O ILE E 95 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP F 173 " --> pdb=" O ILE F 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS F 227 " --> pdb=" O ILE F 95 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP G 173 " --> pdb=" O ILE G 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS G 227 " --> pdb=" O ILE G 95 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP H 173 " --> pdb=" O ILE H 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS H 227 " --> pdb=" O ILE H 95 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP I 173 " --> pdb=" O ILE I 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS I 227 " --> pdb=" O ILE I 95 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP J 173 " --> pdb=" O ILE J 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS J 227 " --> pdb=" O ILE J 95 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP K 173 " --> pdb=" O ILE K 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS K 227 " --> pdb=" O ILE K 95 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP L 173 " --> pdb=" O ILE L 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS L 227 " --> pdb=" O ILE L 95 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP M 173 " --> pdb=" O ILE M 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS M 227 " --> pdb=" O ILE M 95 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP N 173 " --> pdb=" O ILE N 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS N 227 " --> pdb=" O ILE N 95 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP O 173 " --> pdb=" O ILE O 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS O 227 " --> pdb=" O ILE O 95 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP P 173 " --> pdb=" O ILE P 123 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS P 227 " --> pdb=" O ILE P 95 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Q' and resid 121 through 124 removed outlier: 3.513A pdb=" N ASP Q 173 " --> pdb=" O ILE Q 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS Q 227 " --> pdb=" O ILE Q 95 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP R 173 " --> pdb=" O ILE R 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS R 227 " --> pdb=" O ILE R 95 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP S 173 " --> pdb=" O ILE S 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS S 227 " --> pdb=" O ILE S 95 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 121 through 124 removed outlier: 3.512A pdb=" N ASP T 173 " --> pdb=" O ILE T 123 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS T 227 " --> pdb=" O ILE T 95 " (cutoff:3.500A) 2120 hydrogen bonds defined for protein. 6240 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: 6.50 Time building geometry restraints manager: 4.07 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 12921 1.34 - 1.46: 7418 1.46 - 1.58: 17441 1.58 - 1.70: 60 1.70 - 1.81: 300 Bond restraints: 38140 Sorted by residual: bond pdb=" CA LEU G 67 " pdb=" C LEU G 67 " ideal model delta sigma weight residual 1.525 1.559 -0.034 2.10e-02 2.27e+03 2.67e+00 bond pdb=" CA LEU F 67 " pdb=" C LEU F 67 " ideal model delta sigma weight residual 1.525 1.559 -0.034 2.10e-02 2.27e+03 2.64e+00 bond pdb=" CA LEU H 67 " pdb=" C LEU H 67 " ideal model delta sigma weight residual 1.525 1.559 -0.034 2.10e-02 2.27e+03 2.64e+00 bond pdb=" CA LEU E 67 " pdb=" C LEU E 67 " ideal model delta sigma weight residual 1.525 1.559 -0.034 2.10e-02 2.27e+03 2.64e+00 bond pdb=" CA LEU J 67 " pdb=" C LEU J 67 " ideal model delta sigma weight residual 1.525 1.559 -0.034 2.10e-02 2.27e+03 2.56e+00 ... (remaining 38135 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.58: 48139 1.58 - 3.15: 2725 3.15 - 4.73: 456 4.73 - 6.30: 160 6.30 - 7.88: 100 Bond angle restraints: 51580 Sorted by residual: angle pdb=" C GLU G 299 " pdb=" N LEU G 300 " pdb=" CA LEU G 300 " ideal model delta sigma weight residual 121.54 129.33 -7.79 1.91e+00 2.74e-01 1.66e+01 angle pdb=" C GLU T 299 " pdb=" N LEU T 300 " pdb=" CA LEU T 300 " ideal model delta sigma weight residual 121.54 129.32 -7.78 1.91e+00 2.74e-01 1.66e+01 angle pdb=" C GLU S 299 " pdb=" N LEU S 300 " pdb=" CA LEU S 300 " ideal model delta sigma weight residual 121.54 129.32 -7.78 1.91e+00 2.74e-01 1.66e+01 angle pdb=" C GLU R 299 " pdb=" N LEU R 300 " pdb=" CA LEU R 300 " ideal model delta sigma weight residual 121.54 129.32 -7.78 1.91e+00 2.74e-01 1.66e+01 angle pdb=" C GLU P 299 " pdb=" N LEU P 300 " pdb=" CA LEU P 300 " ideal model delta sigma weight residual 121.54 129.31 -7.77 1.91e+00 2.74e-01 1.66e+01 ... (remaining 51575 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.68: 22800 24.68 - 49.36: 560 49.36 - 74.04: 40 74.04 - 98.72: 40 98.72 - 123.40: 20 Dihedral angle restraints: 23460 sinusoidal: 9900 harmonic: 13560 Sorted by residual: dihedral pdb=" O2A ADP S 401 " pdb=" O3A ADP S 401 " pdb=" PA ADP S 401 " pdb=" PB ADP S 401 " ideal model delta sinusoidal sigma weight residual -60.00 63.40 -123.40 1 2.00e+01 2.50e-03 3.72e+01 dihedral pdb=" O2A ADP T 401 " pdb=" O3A ADP T 401 " pdb=" PA ADP T 401 " pdb=" PB ADP T 401 " ideal model delta sinusoidal sigma weight residual -60.00 63.40 -123.40 1 2.00e+01 2.50e-03 3.72e+01 dihedral pdb=" O2A ADP B 401 " pdb=" O3A ADP B 401 " pdb=" PA ADP B 401 " pdb=" PB ADP B 401 " ideal model delta sinusoidal sigma weight residual -60.00 63.39 -123.39 1 2.00e+01 2.50e-03 3.72e+01 ... (remaining 23457 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 3485 0.032 - 0.064: 1413 0.064 - 0.096: 726 0.096 - 0.129: 252 0.129 - 0.161: 64 Chirality restraints: 5940 Sorted by residual: chirality pdb=" CG LEU A 163 " pdb=" CB LEU A 163 " pdb=" CD1 LEU A 163 " pdb=" CD2 LEU A 163 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.46e-01 chirality pdb=" CG LEU G 163 " pdb=" CB LEU G 163 " pdb=" CD1 LEU G 163 " pdb=" CD2 LEU G 163 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.41e-01 chirality pdb=" CG LEU R 163 " pdb=" CB LEU R 163 " pdb=" CD1 LEU R 163 " pdb=" CD2 LEU R 163 " both_signs ideal model delta sigma weight residual False -2.59 -2.75 0.16 2.00e-01 2.50e+01 6.31e-01 ... (remaining 5937 not shown) Planarity restraints: 6600 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU N 67 " 0.038 5.00e-02 4.00e+02 5.59e-02 5.01e+00 pdb=" N PRO N 68 " -0.097 5.00e-02 4.00e+02 pdb=" CA PRO N 68 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO N 68 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU O 67 " -0.038 5.00e-02 4.00e+02 5.59e-02 5.01e+00 pdb=" N PRO O 68 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO O 68 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO O 68 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU M 67 " 0.038 5.00e-02 4.00e+02 5.59e-02 5.01e+00 pdb=" N PRO M 68 " -0.097 5.00e-02 4.00e+02 pdb=" CA PRO M 68 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO M 68 " 0.031 5.00e-02 4.00e+02 ... (remaining 6597 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.80: 9621 2.80 - 3.33: 35186 3.33 - 3.85: 63558 3.85 - 4.38: 70247 4.38 - 4.90: 119063 Nonbonded interactions: 297675 Sorted by model distance: nonbonded pdb=" O PHE S 88 " pdb=" OG1 THR S 92 " model vdw 2.278 3.040 nonbonded pdb=" O PHE R 88 " pdb=" OG1 THR R 92 " model vdw 2.278 3.040 nonbonded pdb=" O PHE T 88 " pdb=" OG1 THR T 92 " model vdw 2.278 3.040 nonbonded pdb=" O PHE G 88 " pdb=" OG1 THR G 92 " model vdw 2.278 3.040 nonbonded pdb=" O PHE D 88 " pdb=" OG1 THR D 92 " model vdw 2.278 3.040 ... (remaining 297670 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: 0.12 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' } 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: 3.630 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: 0.020 Extract box with map and model: 0.400 Check model and map are aligned: 0.070 Set scattering table: 0.070 Process input model: 29.850 Find NCS groups from input model: 0.300 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7975 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 38140 Z= 0.204 Angle : 0.920 7.880 51580 Z= 0.519 Chirality : 0.047 0.161 5940 Planarity : 0.006 0.056 6600 Dihedral : 11.308 123.399 14620 Min Nonbonded Distance : 2.278 Molprobity Statistics. All-atom Clashscore : 7.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.64 (0.10), residues: 4620 helix: -1.95 (0.07), residues: 2620 sheet: -0.33 (0.19), residues: 600 loop : -1.56 (0.16), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG I 111 TYR 0.006 0.001 TYR C 113 PHE 0.009 0.002 PHE D 73 TRP 0.009 0.002 TRP G 83 HIS 0.003 0.001 HIS N 282 Details of bonding type rmsd covalent geometry : bond 0.00394 (38140) covalent geometry : angle 0.91992 (51580) hydrogen bonds : bond 0.14716 ( 2120) hydrogen bonds : angle 7.18094 ( 6240) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2254 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 2254 time to evaluate : 1.884 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 TRP cc_start: 0.8994 (m-10) cc_final: 0.8519 (m100) REVERT: A 86 MET cc_start: 0.8985 (tpp) cc_final: 0.8682 (tpp) REVERT: A 123 ILE cc_start: 0.9442 (pt) cc_final: 0.8674 (pt) REVERT: A 136 LEU cc_start: 0.9690 (mt) cc_final: 0.9342 (pp) REVERT: A 143 LEU cc_start: 0.9198 (mt) cc_final: 0.8518 (mt) REVERT: A 147 ASP cc_start: 0.8733 (p0) cc_final: 0.8337 (p0) REVERT: A 155 LEU cc_start: 0.9529 (tp) cc_final: 0.9197 (tp) REVERT: A 167 GLN cc_start: 0.9091 (mt0) cc_final: 0.8751 (mp10) REVERT: A 169 LEU cc_start: 0.8436 (tp) cc_final: 0.7431 (tt) REVERT: A 218 PHE cc_start: 0.6583 (m-80) cc_final: 0.6360 (m-80) REVERT: A 235 LYS cc_start: 0.9196 (mttt) cc_final: 0.8182 (mmtt) REVERT: A 270 LEU cc_start: 0.9675 (tp) cc_final: 0.9445 (mt) REVERT: A 289 ASN cc_start: 0.9449 (p0) cc_final: 0.9221 (p0) REVERT: B 83 TRP cc_start: 0.8960 (m-10) cc_final: 0.8502 (m100) REVERT: B 86 MET cc_start: 0.8929 (tpp) cc_final: 0.8619 (tpp) REVERT: B 136 LEU cc_start: 0.9681 (mt) cc_final: 0.9287 (pp) REVERT: B 143 LEU cc_start: 0.9180 (mt) cc_final: 0.8543 (mt) REVERT: B 147 ASP cc_start: 0.8705 (p0) cc_final: 0.8244 (p0) REVERT: B 155 LEU cc_start: 0.9559 (tp) cc_final: 0.9256 (tp) REVERT: B 167 GLN cc_start: 0.9133 (mt0) cc_final: 0.8808 (mp10) REVERT: B 169 LEU cc_start: 0.8358 (tp) cc_final: 0.7343 (tt) REVERT: B 187 ARG cc_start: 0.9284 (ptt90) cc_final: 0.8977 (ptt90) REVERT: B 188 LEU cc_start: 0.9385 (mt) cc_final: 0.8945 (pp) REVERT: B 191 GLU cc_start: 0.9313 (tt0) cc_final: 0.8991 (pt0) REVERT: B 218 PHE cc_start: 0.6587 (m-80) cc_final: 0.5645 (m-80) REVERT: B 221 LEU cc_start: 0.8570 (tp) cc_final: 0.8362 (tp) REVERT: B 235 LYS cc_start: 0.9211 (mttt) cc_final: 0.8219 (mmtt) REVERT: B 270 LEU cc_start: 0.9697 (tp) cc_final: 0.9468 (mt) REVERT: C 83 TRP cc_start: 0.8966 (m-10) cc_final: 0.8516 (m100) REVERT: C 86 MET cc_start: 0.8943 (tpp) cc_final: 0.8638 (tpp) REVERT: C 136 LEU cc_start: 0.9669 (mt) cc_final: 0.9288 (pp) REVERT: C 143 LEU cc_start: 0.9150 (mt) cc_final: 0.8479 (mt) REVERT: C 147 ASP cc_start: 0.8673 (p0) cc_final: 0.8213 (p0) REVERT: C 155 LEU cc_start: 0.9531 (tp) cc_final: 0.9199 (tp) REVERT: C 167 GLN cc_start: 0.9113 (mt0) cc_final: 0.8795 (mp10) REVERT: C 169 LEU cc_start: 0.8348 (tp) cc_final: 0.7369 (tt) REVERT: C 187 ARG cc_start: 0.9258 (ptt90) cc_final: 0.8930 (ptt90) REVERT: C 188 LEU cc_start: 0.9341 (mt) cc_final: 0.8907 (pp) REVERT: C 191 GLU cc_start: 0.9251 (tt0) cc_final: 0.8956 (pt0) REVERT: C 218 PHE cc_start: 0.6583 (m-80) cc_final: 0.5638 (m-80) REVERT: C 221 LEU cc_start: 0.8563 (tp) cc_final: 0.8362 (tp) REVERT: C 235 LYS cc_start: 0.9192 (mttt) cc_final: 0.8210 (mmtt) REVERT: C 270 LEU cc_start: 0.9675 (tp) cc_final: 0.9468 (mt) REVERT: D 83 TRP cc_start: 0.8941 (m-10) cc_final: 0.8485 (m100) REVERT: D 86 MET cc_start: 0.8923 (tpp) cc_final: 0.8624 (tpp) REVERT: D 136 LEU cc_start: 0.9657 (mt) cc_final: 0.9282 (pp) REVERT: D 143 LEU cc_start: 0.9159 (mt) cc_final: 0.8497 (mt) REVERT: D 147 ASP cc_start: 0.8689 (p0) cc_final: 0.8227 (p0) REVERT: D 155 LEU cc_start: 0.9534 (tp) cc_final: 0.9204 (tp) REVERT: D 167 GLN cc_start: 0.9117 (mt0) cc_final: 0.8800 (mp10) REVERT: D 169 LEU cc_start: 0.8296 (tp) cc_final: 0.7290 (tt) REVERT: D 187 ARG cc_start: 0.9283 (ptt90) cc_final: 0.8985 (ptt90) REVERT: D 188 LEU cc_start: 0.9375 (mt) cc_final: 0.8941 (pp) REVERT: D 191 GLU cc_start: 0.9295 (tt0) cc_final: 0.8980 (pt0) REVERT: D 218 PHE cc_start: 0.6573 (m-80) cc_final: 0.5633 (m-80) REVERT: D 221 LEU cc_start: 0.8567 (tp) cc_final: 0.8359 (tp) REVERT: D 235 LYS cc_start: 0.9223 (mttt) cc_final: 0.8224 (mmtt) REVERT: D 270 LEU cc_start: 0.9691 (tp) cc_final: 0.9464 (mt) REVERT: E 83 TRP cc_start: 0.8964 (m-10) cc_final: 0.8537 (m100) REVERT: E 86 MET cc_start: 0.8918 (tpp) cc_final: 0.8600 (tpp) REVERT: E 143 LEU cc_start: 0.9175 (mt) cc_final: 0.8518 (mt) REVERT: E 167 GLN cc_start: 0.9100 (mt0) cc_final: 0.8793 (mp10) REVERT: E 169 LEU cc_start: 0.8482 (tp) cc_final: 0.7393 (tt) REVERT: E 187 ARG cc_start: 0.9235 (ptt90) cc_final: 0.8897 (ptt90) REVERT: E 188 LEU cc_start: 0.9367 (mt) cc_final: 0.8910 (pp) REVERT: E 191 GLU cc_start: 0.9274 (tt0) cc_final: 0.8937 (pt0) REVERT: E 218 PHE cc_start: 0.6538 (m-80) cc_final: 0.5561 (m-80) REVERT: E 235 LYS cc_start: 0.9244 (mttt) cc_final: 0.7970 (mmtt) REVERT: E 255 GLU cc_start: 0.9476 (tp30) cc_final: 0.9267 (tm-30) REVERT: E 259 GLN cc_start: 0.9502 (mt0) cc_final: 0.9269 (tt0) REVERT: E 270 LEU cc_start: 0.9691 (tp) cc_final: 0.9480 (mt) REVERT: E 271 ASN cc_start: 0.9309 (t0) cc_final: 0.8477 (p0) REVERT: E 289 ASN cc_start: 0.9513 (p0) cc_final: 0.9213 (p0) REVERT: F 83 TRP cc_start: 0.8954 (m-10) cc_final: 0.8536 (m100) REVERT: F 86 MET cc_start: 0.8909 (tpp) cc_final: 0.8589 (tpp) REVERT: F 101 ASN cc_start: 0.9085 (m-40) cc_final: 0.8885 (m110) REVERT: F 143 LEU cc_start: 0.9175 (mt) cc_final: 0.8540 (mt) REVERT: F 167 GLN cc_start: 0.9097 (mt0) cc_final: 0.8794 (mp10) REVERT: F 169 LEU cc_start: 0.8471 (tp) cc_final: 0.7333 (tt) REVERT: F 187 ARG cc_start: 0.9249 (ptt90) cc_final: 0.8912 (ptt90) REVERT: F 188 LEU cc_start: 0.9367 (mt) cc_final: 0.8909 (pp) REVERT: F 191 GLU cc_start: 0.9275 (tt0) cc_final: 0.8929 (pt0) REVERT: F 218 PHE cc_start: 0.6544 (m-80) cc_final: 0.5557 (m-80) REVERT: F 235 LYS cc_start: 0.9278 (mttt) cc_final: 0.7990 (mmtt) REVERT: F 255 GLU cc_start: 0.9477 (tp30) cc_final: 0.9274 (tm-30) REVERT: F 259 GLN cc_start: 0.9499 (mt0) cc_final: 0.9268 (tt0) REVERT: F 270 LEU cc_start: 0.9690 (tp) cc_final: 0.9478 (mt) REVERT: F 271 ASN cc_start: 0.9307 (t0) cc_final: 0.8470 (p0) REVERT: F 289 ASN cc_start: 0.9517 (p0) cc_final: 0.9198 (p0) REVERT: G 83 TRP cc_start: 0.8968 (m-10) cc_final: 0.8531 (m100) REVERT: G 86 MET cc_start: 0.8910 (tpp) cc_final: 0.8589 (tpp) REVERT: G 136 LEU cc_start: 0.9706 (mt) cc_final: 0.9301 (pp) REVERT: G 143 LEU cc_start: 0.9172 (mt) cc_final: 0.8546 (mt) REVERT: G 155 LEU cc_start: 0.9543 (tp) cc_final: 0.9195 (tp) REVERT: G 167 GLN cc_start: 0.9122 (mt0) cc_final: 0.8829 (mp10) REVERT: G 169 LEU cc_start: 0.8470 (tp) cc_final: 0.7373 (tt) REVERT: G 187 ARG cc_start: 0.9264 (ptt90) cc_final: 0.8941 (ptt90) REVERT: G 188 LEU cc_start: 0.9380 (mt) cc_final: 0.8936 (pp) REVERT: G 191 GLU cc_start: 0.9321 (tt0) cc_final: 0.8965 (pt0) REVERT: G 218 PHE cc_start: 0.6536 (m-80) cc_final: 0.5497 (m-80) REVERT: G 235 LYS cc_start: 0.9232 (mttt) cc_final: 0.7938 (mmtt) REVERT: G 255 GLU cc_start: 0.9480 (tp30) cc_final: 0.9272 (tm-30) REVERT: G 259 GLN cc_start: 0.9499 (mt0) cc_final: 0.9299 (tt0) REVERT: G 270 LEU cc_start: 0.9675 (tp) cc_final: 0.9472 (mt) REVERT: G 271 ASN cc_start: 0.9286 (t0) cc_final: 0.8453 (p0) REVERT: G 289 ASN cc_start: 0.9519 (p0) cc_final: 0.9203 (p0) REVERT: H 83 TRP cc_start: 0.8965 (m-10) cc_final: 0.8553 (m100) REVERT: H 86 MET cc_start: 0.8917 (tpp) cc_final: 0.8591 (tpp) REVERT: H 143 LEU cc_start: 0.9174 (mt) cc_final: 0.8563 (mt) REVERT: H 167 GLN cc_start: 0.9106 (mt0) cc_final: 0.8798 (mp10) REVERT: H 169 LEU cc_start: 0.8515 (tp) cc_final: 0.7419 (tt) REVERT: H 187 ARG cc_start: 0.9263 (ptt90) cc_final: 0.8935 (ptt90) REVERT: H 188 LEU cc_start: 0.9392 (mt) cc_final: 0.8938 (pp) REVERT: H 191 GLU cc_start: 0.9311 (tt0) cc_final: 0.8943 (pt0) REVERT: H 218 PHE cc_start: 0.6521 (m-80) cc_final: 0.5524 (m-80) REVERT: H 235 LYS cc_start: 0.9225 (mttt) cc_final: 0.7947 (mmtt) REVERT: H 255 GLU cc_start: 0.9462 (tp30) cc_final: 0.9255 (tm-30) REVERT: H 259 GLN cc_start: 0.9510 (mt0) cc_final: 0.9271 (tt0) REVERT: H 271 ASN cc_start: 0.9255 (t0) cc_final: 0.8382 (p0) REVERT: H 289 ASN cc_start: 0.9500 (p0) cc_final: 0.9188 (p0) REVERT: I 83 TRP cc_start: 0.8850 (m-10) cc_final: 0.8514 (m100) REVERT: I 86 MET cc_start: 0.8949 (tpp) cc_final: 0.8687 (tpp) REVERT: I 136 LEU cc_start: 0.9673 (mt) cc_final: 0.9307 (pp) REVERT: I 143 LEU cc_start: 0.9021 (mt) cc_final: 0.8338 (mt) REVERT: I 147 ASP cc_start: 0.8642 (p0) cc_final: 0.8342 (p0) REVERT: I 155 LEU cc_start: 0.9512 (tp) cc_final: 0.9177 (tp) REVERT: I 167 GLN cc_start: 0.9069 (mt0) cc_final: 0.8778 (mp10) REVERT: I 169 LEU cc_start: 0.8443 (tp) cc_final: 0.7374 (tt) REVERT: I 187 ARG cc_start: 0.9234 (ptt90) cc_final: 0.8885 (ptt90) REVERT: I 188 LEU cc_start: 0.9384 (mt) cc_final: 0.8980 (pp) REVERT: I 191 GLU cc_start: 0.9252 (tt0) cc_final: 0.8897 (pt0) REVERT: I 218 PHE cc_start: 0.6690 (m-80) cc_final: 0.6470 (m-80) REVERT: I 235 LYS cc_start: 0.9259 (mttt) cc_final: 0.8026 (mmtt) REVERT: I 270 LEU cc_start: 0.9695 (tp) cc_final: 0.9466 (mt) REVERT: I 271 ASN cc_start: 0.9371 (t0) cc_final: 0.9168 (p0) REVERT: I 289 ASN cc_start: 0.9493 (p0) cc_final: 0.9278 (p0) REVERT: J 83 TRP cc_start: 0.8878 (m-10) cc_final: 0.8468 (m100) REVERT: J 86 MET cc_start: 0.8946 (tpp) cc_final: 0.8638 (tpp) REVERT: J 101 ASN cc_start: 0.8968 (m-40) cc_final: 0.8768 (m110) REVERT: J 129 CYS cc_start: 0.8587 (m) cc_final: 0.8384 (t) REVERT: J 136 LEU cc_start: 0.9747 (mt) cc_final: 0.9370 (pp) REVERT: J 143 LEU cc_start: 0.9124 (mt) cc_final: 0.8451 (mt) REVERT: J 147 ASP cc_start: 0.8701 (p0) cc_final: 0.8227 (p0) REVERT: J 155 LEU cc_start: 0.9558 (tp) cc_final: 0.9250 (tp) REVERT: J 167 GLN cc_start: 0.9122 (mt0) cc_final: 0.8821 (mp10) REVERT: J 169 LEU cc_start: 0.8549 (tp) cc_final: 0.7456 (tt) REVERT: J 187 ARG cc_start: 0.9241 (ptt90) cc_final: 0.8776 (ptt90) REVERT: J 188 LEU cc_start: 0.9361 (mt) cc_final: 0.8942 (pp) REVERT: J 191 GLU cc_start: 0.9265 (tt0) cc_final: 0.8695 (pt0) REVERT: J 218 PHE cc_start: 0.6730 (m-80) cc_final: 0.5719 (m-80) REVERT: J 221 LEU cc_start: 0.8594 (tp) cc_final: 0.8351 (tp) REVERT: J 235 LYS cc_start: 0.9290 (mttt) cc_final: 0.8100 (mmtt) REVERT: J 271 ASN cc_start: 0.9346 (t0) cc_final: 0.8701 (p0) REVERT: K 83 TRP cc_start: 0.8856 (m-10) cc_final: 0.8511 (m100) REVERT: K 86 MET cc_start: 0.8936 (tpp) cc_final: 0.8673 (tpp) REVERT: K 136 LEU cc_start: 0.9669 (mt) cc_final: 0.9296 (pp) REVERT: K 143 LEU cc_start: 0.9024 (mt) cc_final: 0.8331 (mt) REVERT: K 147 ASP cc_start: 0.8630 (p0) cc_final: 0.8333 (p0) REVERT: K 155 LEU cc_start: 0.9528 (tp) cc_final: 0.9200 (tp) REVERT: K 167 GLN cc_start: 0.9064 (mt0) cc_final: 0.8782 (mp10) REVERT: K 169 LEU cc_start: 0.8404 (tp) cc_final: 0.7328 (tt) REVERT: K 187 ARG cc_start: 0.9235 (ptt90) cc_final: 0.8883 (ptt90) REVERT: K 188 LEU cc_start: 0.9383 (mt) cc_final: 0.8980 (pp) REVERT: K 191 GLU cc_start: 0.9253 (tt0) cc_final: 0.8897 (pt0) REVERT: K 218 PHE cc_start: 0.6631 (m-80) cc_final: 0.6425 (m-80) REVERT: K 235 LYS cc_start: 0.9271 (mttt) cc_final: 0.8035 (mmtt) REVERT: K 270 LEU cc_start: 0.9689 (tp) cc_final: 0.9481 (mt) REVERT: K 271 ASN cc_start: 0.9356 (t0) cc_final: 0.8547 (p0) REVERT: K 289 ASN cc_start: 0.9486 (p0) cc_final: 0.9279 (p0) REVERT: L 83 TRP cc_start: 0.8888 (m-10) cc_final: 0.8506 (m100) REVERT: L 86 MET cc_start: 0.8964 (tpp) cc_final: 0.8677 (tpp) REVERT: L 136 LEU cc_start: 0.9732 (mt) cc_final: 0.9332 (pp) REVERT: L 143 LEU cc_start: 0.9104 (mt) cc_final: 0.8413 (mt) REVERT: L 147 ASP cc_start: 0.8660 (p0) cc_final: 0.8352 (p0) REVERT: L 155 LEU cc_start: 0.9573 (tp) cc_final: 0.9255 (tp) REVERT: L 167 GLN cc_start: 0.9110 (mt0) cc_final: 0.8801 (mp10) REVERT: L 169 LEU cc_start: 0.8587 (tp) cc_final: 0.7530 (tt) REVERT: L 187 ARG cc_start: 0.9253 (ptt90) cc_final: 0.8891 (ptt90) REVERT: L 188 LEU cc_start: 0.9385 (mt) cc_final: 0.8977 (pp) REVERT: L 191 GLU cc_start: 0.9286 (tt0) cc_final: 0.8901 (pt0) REVERT: L 218 PHE cc_start: 0.6677 (m-80) cc_final: 0.6449 (m-80) REVERT: L 235 LYS cc_start: 0.9234 (mttt) cc_final: 0.7991 (mmtt) REVERT: L 270 LEU cc_start: 0.9677 (tp) cc_final: 0.9455 (mt) REVERT: L 271 ASN cc_start: 0.9337 (t0) cc_final: 0.9134 (p0) REVERT: M 83 TRP cc_start: 0.8931 (m-10) cc_final: 0.8529 (m100) REVERT: M 86 MET cc_start: 0.9014 (tpp) cc_final: 0.8622 (tpp) REVERT: M 101 ASN cc_start: 0.8868 (m-40) cc_final: 0.8661 (m110) REVERT: M 119 ASN cc_start: 0.8633 (m-40) cc_final: 0.8395 (p0) REVERT: M 143 LEU cc_start: 0.9237 (mt) cc_final: 0.8511 (mt) REVERT: M 147 ASP cc_start: 0.8580 (p0) cc_final: 0.8111 (p0) REVERT: M 167 GLN cc_start: 0.9113 (mt0) cc_final: 0.8573 (mp10) REVERT: M 169 LEU cc_start: 0.8288 (tp) cc_final: 0.7332 (tt) REVERT: M 187 ARG cc_start: 0.9214 (ptt90) cc_final: 0.8576 (ptm-80) REVERT: M 188 LEU cc_start: 0.9331 (mt) cc_final: 0.8896 (pp) REVERT: M 191 GLU cc_start: 0.9231 (tt0) cc_final: 0.8877 (pt0) REVERT: M 218 PHE cc_start: 0.6559 (m-80) cc_final: 0.5586 (m-80) REVERT: M 221 LEU cc_start: 0.8621 (tp) cc_final: 0.8281 (tp) REVERT: M 235 LYS cc_start: 0.9289 (mttt) cc_final: 0.8196 (mmtt) REVERT: M 270 LEU cc_start: 0.9709 (tp) cc_final: 0.9496 (mt) REVERT: M 271 ASN cc_start: 0.9335 (t0) cc_final: 0.8532 (p0) REVERT: N 83 TRP cc_start: 0.8926 (m-10) cc_final: 0.8536 (m100) REVERT: N 86 MET cc_start: 0.9014 (tpp) cc_final: 0.8618 (tpp) REVERT: N 119 ASN cc_start: 0.8604 (m-40) cc_final: 0.8384 (p0) REVERT: N 143 LEU cc_start: 0.9240 (mt) cc_final: 0.8518 (mt) REVERT: N 147 ASP cc_start: 0.8590 (p0) cc_final: 0.8112 (p0) REVERT: N 167 GLN cc_start: 0.9116 (mt0) cc_final: 0.8581 (mp10) REVERT: N 169 LEU cc_start: 0.8212 (tp) cc_final: 0.7236 (tt) REVERT: N 187 ARG cc_start: 0.9195 (ptt90) cc_final: 0.8551 (ptm-80) REVERT: N 188 LEU cc_start: 0.9312 (mt) cc_final: 0.8898 (pp) REVERT: N 191 GLU cc_start: 0.9219 (tt0) cc_final: 0.8890 (pt0) REVERT: N 218 PHE cc_start: 0.6605 (m-80) cc_final: 0.5637 (m-80) REVERT: N 221 LEU cc_start: 0.8642 (tp) cc_final: 0.8287 (tp) REVERT: N 235 LYS cc_start: 0.9248 (mttt) cc_final: 0.8172 (mmtt) REVERT: N 270 LEU cc_start: 0.9706 (tp) cc_final: 0.9501 (mt) REVERT: N 271 ASN cc_start: 0.9302 (t0) cc_final: 0.8482 (p0) REVERT: O 83 TRP cc_start: 0.8921 (m-10) cc_final: 0.8527 (m100) REVERT: O 86 MET cc_start: 0.9017 (tpp) cc_final: 0.8626 (tpp) REVERT: O 119 ASN cc_start: 0.8648 (m-40) cc_final: 0.8401 (p0) REVERT: O 143 LEU cc_start: 0.9250 (mt) cc_final: 0.8575 (mt) REVERT: O 147 ASP cc_start: 0.8604 (p0) cc_final: 0.8140 (p0) REVERT: O 167 GLN cc_start: 0.9123 (mt0) cc_final: 0.8567 (mp10) REVERT: O 169 LEU cc_start: 0.8333 (tp) cc_final: 0.7384 (tt) REVERT: O 187 ARG cc_start: 0.9227 (ptt90) cc_final: 0.8582 (ptm-80) REVERT: O 188 LEU cc_start: 0.9340 (mt) cc_final: 0.8927 (pp) REVERT: O 191 GLU cc_start: 0.9270 (tt0) cc_final: 0.8897 (pt0) REVERT: O 218 PHE cc_start: 0.6618 (m-80) cc_final: 0.5632 (m-80) REVERT: O 221 LEU cc_start: 0.8661 (tp) cc_final: 0.8316 (tp) REVERT: O 235 LYS cc_start: 0.9281 (mttt) cc_final: 0.8193 (mmtt) REVERT: O 270 LEU cc_start: 0.9703 (tp) cc_final: 0.9495 (mt) REVERT: O 271 ASN cc_start: 0.9318 (t0) cc_final: 0.8508 (p0) REVERT: P 83 TRP cc_start: 0.8948 (m-10) cc_final: 0.8540 (m100) REVERT: P 86 MET cc_start: 0.9036 (tpp) cc_final: 0.8633 (tpp) REVERT: P 119 ASN cc_start: 0.8673 (m-40) cc_final: 0.8410 (p0) REVERT: P 143 LEU cc_start: 0.9249 (mt) cc_final: 0.8532 (mt) REVERT: P 147 ASP cc_start: 0.8592 (p0) cc_final: 0.8122 (p0) REVERT: P 167 GLN cc_start: 0.9141 (mt0) cc_final: 0.8576 (mp10) REVERT: P 169 LEU cc_start: 0.8328 (tp) cc_final: 0.7385 (tt) REVERT: P 187 ARG cc_start: 0.9225 (ptt90) cc_final: 0.8571 (ptm-80) REVERT: P 188 LEU cc_start: 0.9332 (mt) cc_final: 0.8918 (pp) REVERT: P 191 GLU cc_start: 0.9261 (tt0) cc_final: 0.8897 (pt0) REVERT: P 218 PHE cc_start: 0.6641 (m-80) cc_final: 0.5662 (m-80) REVERT: P 221 LEU cc_start: 0.8675 (tp) cc_final: 0.8323 (tp) REVERT: P 235 LYS cc_start: 0.9242 (mttt) cc_final: 0.8168 (mmtt) REVERT: P 270 LEU cc_start: 0.9706 (tp) cc_final: 0.9502 (mt) REVERT: P 271 ASN cc_start: 0.9306 (t0) cc_final: 0.8498 (p0) REVERT: Q 83 TRP cc_start: 0.8850 (m-10) cc_final: 0.8478 (m100) REVERT: Q 86 MET cc_start: 0.8914 (tpp) cc_final: 0.8586 (tpp) REVERT: Q 101 ASN cc_start: 0.8883 (m-40) cc_final: 0.8641 (m110) REVERT: Q 136 LEU cc_start: 0.9671 (mt) cc_final: 0.9277 (pp) REVERT: Q 143 LEU cc_start: 0.9122 (mt) cc_final: 0.8901 (mm) REVERT: Q 147 ASP cc_start: 0.8721 (p0) cc_final: 0.8272 (p0) REVERT: Q 155 LEU cc_start: 0.9561 (tp) cc_final: 0.9264 (tp) REVERT: Q 167 GLN cc_start: 0.9113 (mt0) cc_final: 0.8840 (mp10) REVERT: Q 169 LEU cc_start: 0.8453 (tp) cc_final: 0.7297 (tt) REVERT: Q 187 ARG cc_start: 0.9256 (ptt90) cc_final: 0.8972 (ptt90) REVERT: Q 235 LYS cc_start: 0.9308 (mttt) cc_final: 0.8069 (mmtt) REVERT: Q 271 ASN cc_start: 0.9289 (t0) cc_final: 0.8713 (p0) REVERT: R 83 TRP cc_start: 0.8855 (m-10) cc_final: 0.8499 (m100) REVERT: R 86 MET cc_start: 0.8945 (tpp) cc_final: 0.8603 (tpp) REVERT: R 101 ASN cc_start: 0.8863 (m-40) cc_final: 0.8660 (m110) REVERT: R 136 LEU cc_start: 0.9678 (mt) cc_final: 0.9239 (pp) REVERT: R 147 ASP cc_start: 0.8712 (p0) cc_final: 0.8225 (p0) REVERT: R 155 LEU cc_start: 0.9609 (tp) cc_final: 0.9308 (tp) REVERT: R 167 GLN cc_start: 0.9109 (mt0) cc_final: 0.8797 (mp10) REVERT: R 169 LEU cc_start: 0.8432 (tp) cc_final: 0.7310 (tt) REVERT: R 187 ARG cc_start: 0.9298 (ptt90) cc_final: 0.8875 (ptt90) REVERT: R 188 LEU cc_start: 0.9380 (mt) cc_final: 0.8961 (pp) REVERT: R 191 GLU cc_start: 0.9267 (tt0) cc_final: 0.8915 (pt0) REVERT: R 218 PHE cc_start: 0.6701 (m-80) cc_final: 0.5667 (m-80) REVERT: R 235 LYS cc_start: 0.9322 (mttt) cc_final: 0.8108 (mmtt) REVERT: R 289 ASN cc_start: 0.9497 (p0) cc_final: 0.9159 (p0) REVERT: S 83 TRP cc_start: 0.8852 (m-10) cc_final: 0.8500 (m100) REVERT: S 86 MET cc_start: 0.8931 (tpp) cc_final: 0.8598 (tpp) REVERT: S 136 LEU cc_start: 0.9681 (mt) cc_final: 0.9240 (pp) REVERT: S 147 ASP cc_start: 0.8731 (p0) cc_final: 0.8249 (p0) REVERT: S 155 LEU cc_start: 0.9611 (tp) cc_final: 0.9312 (tp) REVERT: S 167 GLN cc_start: 0.9111 (mt0) cc_final: 0.8800 (mp10) REVERT: S 169 LEU cc_start: 0.8391 (tp) cc_final: 0.7240 (tt) REVERT: S 187 ARG cc_start: 0.9281 (ptt90) cc_final: 0.8847 (ptt90) REVERT: S 188 LEU cc_start: 0.9369 (mt) cc_final: 0.8933 (pp) REVERT: S 191 GLU cc_start: 0.9232 (tt0) cc_final: 0.8900 (pt0) REVERT: S 218 PHE cc_start: 0.6675 (m-80) cc_final: 0.5635 (m-80) REVERT: S 235 LYS cc_start: 0.9333 (mttt) cc_final: 0.8116 (mmtt) REVERT: S 289 ASN cc_start: 0.9495 (p0) cc_final: 0.9156 (p0) REVERT: T 83 TRP cc_start: 0.8831 (m-10) cc_final: 0.8496 (m100) REVERT: T 86 MET cc_start: 0.8919 (tpp) cc_final: 0.8593 (tpp) REVERT: T 136 LEU cc_start: 0.9673 (mt) cc_final: 0.9238 (pp) REVERT: T 147 ASP cc_start: 0.8741 (p0) cc_final: 0.8234 (p0) REVERT: T 155 LEU cc_start: 0.9602 (tp) cc_final: 0.9301 (tp) REVERT: T 167 GLN cc_start: 0.9111 (mt0) cc_final: 0.8806 (mp10) REVERT: T 169 LEU cc_start: 0.8398 (tp) cc_final: 0.7248 (tt) REVERT: T 187 ARG cc_start: 0.9282 (ptt90) cc_final: 0.8852 (ptt90) REVERT: T 188 LEU cc_start: 0.9370 (mt) cc_final: 0.8943 (pp) REVERT: T 191 GLU cc_start: 0.9235 (tt0) cc_final: 0.8903 (pt0) REVERT: T 218 PHE cc_start: 0.6690 (m-80) cc_final: 0.5642 (m-80) REVERT: T 235 LYS cc_start: 0.9297 (mttt) cc_final: 0.8080 (mmtt) REVERT: T 289 ASN cc_start: 0.9473 (p0) cc_final: 0.9146 (p0) outliers start: 0 outliers final: 0 residues processed: 2254 average time/residue: 0.2891 time to fit residues: 988.5818 Evaluate side-chains 1462 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1462 time to evaluate : 1.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 432 optimal weight: 10.0000 chunk 197 optimal weight: 6.9990 chunk 388 optimal weight: 9.9990 chunk 455 optimal weight: 9.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 0.9990 chunk 132 optimal weight: 0.9990 chunk 261 optimal weight: 3.9990 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 6.9990 chunk 401 optimal weight: 10.0000 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 177 HIS ** B 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 177 HIS ** C 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 HIS ** D 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 177 HIS E 177 HIS F 177 HIS G 177 HIS H 177 HIS I 177 HIS J 177 HIS K 177 HIS L 177 HIS ** M 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 177 HIS ** N 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 177 HIS ** O 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 177 HIS ** P 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 177 HIS Q 177 HIS R 177 HIS S 177 HIS T 177 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4081 r_free = 0.4081 target = 0.104776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3593 r_free = 0.3593 target = 0.076695 restraints weight = 106525.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.079365 restraints weight = 76254.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.081369 restraints weight = 60318.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.082902 restraints weight = 50621.304| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.084069 restraints weight = 44154.800| |-----------------------------------------------------------------------------| r_work (final): 0.3730 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8137 moved from start: 0.4309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 38140 Z= 0.231 Angle : 0.771 6.865 51580 Z= 0.378 Chirality : 0.044 0.205 5940 Planarity : 0.006 0.078 6600 Dihedral : 10.554 120.633 5380 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 23.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.05 % Allowed : 3.03 % Favored : 96.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.34 (0.12), residues: 4620 helix: 0.05 (0.09), residues: 2740 sheet: -0.70 (0.18), residues: 680 loop : -0.11 (0.21), residues: 1200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 111 TYR 0.005 0.001 TYR A 292 PHE 0.015 0.002 PHE B 141 TRP 0.011 0.002 TRP R 246 HIS 0.005 0.001 HIS K 272 Details of bonding type rmsd covalent geometry : bond 0.00462 (38140) covalent geometry : angle 0.77105 (51580) hydrogen bonds : bond 0.04001 ( 2120) hydrogen bonds : angle 5.18182 ( 6240) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1712 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1710 time to evaluate : 1.739 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 101 ASN cc_start: 0.8877 (m110) cc_final: 0.8638 (m110) REVERT: A 108 GLU cc_start: 0.8208 (tt0) cc_final: 0.7994 (tt0) REVERT: A 143 LEU cc_start: 0.9033 (mt) cc_final: 0.8649 (mt) REVERT: A 147 ASP cc_start: 0.8480 (p0) cc_final: 0.8267 (p0) REVERT: A 155 LEU cc_start: 0.9675 (tp) cc_final: 0.9446 (tp) REVERT: A 167 GLN cc_start: 0.8996 (mt0) cc_final: 0.8708 (mp10) REVERT: A 184 GLU cc_start: 0.9151 (tt0) cc_final: 0.8807 (pt0) REVERT: A 187 ARG cc_start: 0.9339 (ptt90) cc_final: 0.8479 (ptm-80) REVERT: A 270 LEU cc_start: 0.9772 (tp) cc_final: 0.9458 (mt) REVERT: A 271 ASN cc_start: 0.8624 (p0) cc_final: 0.8405 (p0) REVERT: A 284 LYS cc_start: 0.8373 (mppt) cc_final: 0.8125 (mmtm) REVERT: B 80 LYS cc_start: 0.9222 (mttt) cc_final: 0.9004 (mttp) REVERT: B 112 GLU cc_start: 0.8508 (tm-30) cc_final: 0.8188 (tm-30) REVERT: B 134 GLU cc_start: 0.8721 (pt0) cc_final: 0.8238 (pt0) REVERT: B 143 LEU cc_start: 0.9017 (mt) cc_final: 0.8647 (mt) REVERT: B 147 ASP cc_start: 0.8459 (p0) cc_final: 0.8195 (p0) REVERT: B 155 LEU cc_start: 0.9665 (tp) cc_final: 0.9423 (tp) REVERT: B 167 GLN cc_start: 0.9005 (mt0) cc_final: 0.8726 (mp10) REVERT: B 184 GLU cc_start: 0.9080 (tt0) cc_final: 0.8845 (pt0) REVERT: B 187 ARG cc_start: 0.9280 (ptt90) cc_final: 0.8540 (ptm-80) REVERT: B 188 LEU cc_start: 0.9414 (mt) cc_final: 0.9019 (pp) REVERT: B 191 GLU cc_start: 0.9342 (tt0) cc_final: 0.8869 (pt0) REVERT: B 270 LEU cc_start: 0.9770 (tp) cc_final: 0.9456 (mt) REVERT: C 80 LYS cc_start: 0.9222 (mttt) cc_final: 0.8995 (mttp) REVERT: C 101 ASN cc_start: 0.8892 (m110) cc_final: 0.8685 (m110) REVERT: C 108 GLU cc_start: 0.8250 (tt0) cc_final: 0.8049 (tt0) REVERT: C 112 GLU cc_start: 0.8515 (tm-30) cc_final: 0.8200 (tm-30) REVERT: C 134 GLU cc_start: 0.8742 (pt0) cc_final: 0.8249 (pt0) REVERT: C 143 LEU cc_start: 0.9023 (mt) cc_final: 0.8656 (mt) REVERT: C 147 ASP cc_start: 0.8453 (p0) cc_final: 0.8183 (p0) REVERT: C 155 LEU cc_start: 0.9682 (tp) cc_final: 0.9443 (tp) REVERT: C 167 GLN cc_start: 0.8999 (mt0) cc_final: 0.8720 (mp10) REVERT: C 184 GLU cc_start: 0.9077 (tt0) cc_final: 0.8840 (pt0) REVERT: C 187 ARG cc_start: 0.9289 (ptt90) cc_final: 0.8549 (ptm-80) REVERT: C 188 LEU cc_start: 0.9407 (mt) cc_final: 0.9019 (pp) REVERT: C 191 GLU cc_start: 0.9339 (tt0) cc_final: 0.8867 (pt0) REVERT: C 270 LEU cc_start: 0.9775 (tp) cc_final: 0.9463 (mt) REVERT: C 271 ASN cc_start: 0.8558 (p0) cc_final: 0.8342 (p0) REVERT: D 80 LYS cc_start: 0.9219 (mttt) cc_final: 0.8990 (mttp) REVERT: D 112 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8208 (tm-30) REVERT: D 134 GLU cc_start: 0.8741 (pt0) cc_final: 0.8254 (pt0) REVERT: D 143 LEU cc_start: 0.9014 (mt) cc_final: 0.8648 (mt) REVERT: D 147 ASP cc_start: 0.8482 (p0) cc_final: 0.8218 (p0) REVERT: D 155 LEU cc_start: 0.9663 (tp) cc_final: 0.9415 (tp) REVERT: D 167 GLN cc_start: 0.8991 (mt0) cc_final: 0.8717 (mp10) REVERT: D 184 GLU cc_start: 0.9087 (tt0) cc_final: 0.8851 (pt0) REVERT: D 187 ARG cc_start: 0.9281 (ptt90) cc_final: 0.8538 (ptm-80) REVERT: D 188 LEU cc_start: 0.9414 (mt) cc_final: 0.9018 (pp) REVERT: D 191 GLU cc_start: 0.9328 (tt0) cc_final: 0.8853 (pt0) REVERT: D 270 LEU cc_start: 0.9770 (tp) cc_final: 0.9455 (mt) REVERT: D 271 ASN cc_start: 0.8556 (p0) cc_final: 0.8347 (p0) REVERT: E 77 GLN cc_start: 0.9221 (tm-30) cc_final: 0.8960 (tm-30) REVERT: E 86 MET cc_start: 0.8926 (tpp) cc_final: 0.8638 (tpp) REVERT: E 108 GLU cc_start: 0.8419 (tt0) cc_final: 0.8087 (tt0) REVERT: E 123 ILE cc_start: 0.9448 (pt) cc_final: 0.8707 (pt) REVERT: E 143 LEU cc_start: 0.9140 (mt) cc_final: 0.8784 (mt) REVERT: E 145 MET cc_start: 0.9025 (mpp) cc_final: 0.8808 (mpp) REVERT: E 155 LEU cc_start: 0.9693 (tp) cc_final: 0.9457 (tp) REVERT: E 167 GLN cc_start: 0.9019 (mt0) cc_final: 0.8715 (mp-120) REVERT: E 171 ILE cc_start: 0.9350 (mt) cc_final: 0.9138 (mt) REVERT: E 184 GLU cc_start: 0.9128 (tt0) cc_final: 0.8852 (pt0) REVERT: E 187 ARG cc_start: 0.9266 (ptt90) cc_final: 0.8707 (ptm-80) REVERT: E 262 GLN cc_start: 0.9357 (mm-40) cc_final: 0.9153 (mm110) REVERT: F 77 GLN cc_start: 0.9220 (tm-30) cc_final: 0.8955 (tm-30) REVERT: F 86 MET cc_start: 0.8931 (tpp) cc_final: 0.8618 (tpp) REVERT: F 101 ASN cc_start: 0.8917 (m-40) cc_final: 0.8698 (m110) REVERT: F 108 GLU cc_start: 0.8376 (tt0) cc_final: 0.8017 (tt0) REVERT: F 123 ILE cc_start: 0.9465 (pt) cc_final: 0.8766 (pt) REVERT: F 143 LEU cc_start: 0.9132 (mt) cc_final: 0.8818 (mt) REVERT: F 155 LEU cc_start: 0.9702 (tp) cc_final: 0.9464 (tp) REVERT: F 167 GLN cc_start: 0.9005 (mt0) cc_final: 0.8706 (mp-120) REVERT: F 171 ILE cc_start: 0.9361 (mt) cc_final: 0.9151 (mt) REVERT: F 184 GLU cc_start: 0.9125 (tt0) cc_final: 0.8829 (pt0) REVERT: F 187 ARG cc_start: 0.9258 (ptt90) cc_final: 0.8678 (ptm-80) REVERT: F 262 GLN cc_start: 0.9354 (mm-40) cc_final: 0.9148 (mm110) REVERT: G 77 GLN cc_start: 0.9300 (tm-30) cc_final: 0.9034 (tm-30) REVERT: G 86 MET cc_start: 0.8916 (tpp) cc_final: 0.8602 (tpp) REVERT: G 108 GLU cc_start: 0.8358 (tt0) cc_final: 0.8074 (tt0) REVERT: G 134 GLU cc_start: 0.8697 (pt0) cc_final: 0.8380 (pt0) REVERT: G 143 LEU cc_start: 0.9154 (mt) cc_final: 0.8850 (mt) REVERT: G 155 LEU cc_start: 0.9679 (tp) cc_final: 0.9467 (tp) REVERT: G 167 GLN cc_start: 0.9042 (mt0) cc_final: 0.8737 (mp-120) REVERT: G 173 ASP cc_start: 0.8553 (t0) cc_final: 0.8268 (t0) REVERT: G 184 GLU cc_start: 0.9121 (tt0) cc_final: 0.8824 (pt0) REVERT: G 187 ARG cc_start: 0.9257 (ptt90) cc_final: 0.8681 (ptm-80) REVERT: G 270 LEU cc_start: 0.9816 (tp) cc_final: 0.9515 (mt) REVERT: H 77 GLN cc_start: 0.9221 (tm-30) cc_final: 0.8963 (tm-30) REVERT: H 86 MET cc_start: 0.8933 (tpp) cc_final: 0.8632 (tpp) REVERT: H 108 GLU cc_start: 0.8370 (tt0) cc_final: 0.8047 (tt0) REVERT: H 123 ILE cc_start: 0.9451 (pt) cc_final: 0.8730 (pt) REVERT: H 143 LEU cc_start: 0.9141 (mt) cc_final: 0.8831 (mt) REVERT: H 155 LEU cc_start: 0.9690 (tp) cc_final: 0.9456 (tp) REVERT: H 167 GLN cc_start: 0.9038 (mt0) cc_final: 0.8725 (mp-120) REVERT: H 171 ILE cc_start: 0.9364 (mt) cc_final: 0.9146 (mt) REVERT: H 184 GLU cc_start: 0.9125 (tt0) cc_final: 0.8818 (pt0) REVERT: H 187 ARG cc_start: 0.9253 (ptt90) cc_final: 0.8675 (ptm-80) REVERT: H 262 GLN cc_start: 0.9386 (mm-40) cc_final: 0.9175 (mm110) REVERT: I 77 GLN cc_start: 0.9223 (tm-30) cc_final: 0.8918 (tm-30) REVERT: I 80 LYS cc_start: 0.9243 (mttt) cc_final: 0.8986 (mmtm) REVERT: I 108 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8449 (mt-10) REVERT: I 134 GLU cc_start: 0.8714 (pt0) cc_final: 0.8299 (pt0) REVERT: I 143 LEU cc_start: 0.9025 (mt) cc_final: 0.8572 (mt) REVERT: I 155 LEU cc_start: 0.9658 (tp) cc_final: 0.9448 (tp) REVERT: I 167 GLN cc_start: 0.9007 (mt0) cc_final: 0.8767 (mp-120) REVERT: I 173 ASP cc_start: 0.8573 (t0) cc_final: 0.8340 (t0) REVERT: I 184 GLU cc_start: 0.9104 (tt0) cc_final: 0.8890 (pt0) REVERT: I 187 ARG cc_start: 0.9317 (ptt90) cc_final: 0.8634 (ptm-80) REVERT: I 188 LEU cc_start: 0.9411 (mt) cc_final: 0.9068 (pp) REVERT: I 190 GLN cc_start: 0.9448 (pp30) cc_final: 0.9240 (pp30) REVERT: I 191 GLU cc_start: 0.9341 (tt0) cc_final: 0.8882 (pt0) REVERT: I 262 GLN cc_start: 0.9446 (mm110) cc_final: 0.9232 (mm110) REVERT: I 270 LEU cc_start: 0.9787 (tp) cc_final: 0.9507 (mt) REVERT: I 271 ASN cc_start: 0.9533 (t0) cc_final: 0.9214 (p0) REVERT: J 77 GLN cc_start: 0.9365 (tm-30) cc_final: 0.9051 (tm-30) REVERT: J 83 TRP cc_start: 0.8606 (m-10) cc_final: 0.8357 (m-10) REVERT: J 112 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8381 (tm-30) REVERT: J 136 LEU cc_start: 0.9708 (mt) cc_final: 0.9495 (mt) REVERT: J 143 LEU cc_start: 0.9025 (mt) cc_final: 0.8569 (mt) REVERT: J 155 LEU cc_start: 0.9647 (tp) cc_final: 0.9429 (tp) REVERT: J 167 GLN cc_start: 0.9041 (mt0) cc_final: 0.8795 (mp-120) REVERT: J 173 ASP cc_start: 0.8640 (t0) cc_final: 0.8399 (t0) REVERT: J 184 GLU cc_start: 0.9082 (tt0) cc_final: 0.8797 (pt0) REVERT: J 187 ARG cc_start: 0.9225 (ptt90) cc_final: 0.8765 (ptt90) REVERT: J 188 LEU cc_start: 0.9382 (mt) cc_final: 0.8985 (pp) REVERT: J 191 GLU cc_start: 0.9206 (tt0) cc_final: 0.8745 (pt0) REVERT: J 262 GLN cc_start: 0.9468 (mm110) cc_final: 0.9241 (mm110) REVERT: K 77 GLN cc_start: 0.9246 (tm-30) cc_final: 0.8939 (tm-30) REVERT: K 83 TRP cc_start: 0.8639 (m-10) cc_final: 0.8424 (m-10) REVERT: K 108 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8339 (mt-10) REVERT: K 112 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8386 (tm-30) REVERT: K 134 GLU cc_start: 0.8703 (pt0) cc_final: 0.8300 (pt0) REVERT: K 143 LEU cc_start: 0.9014 (mt) cc_final: 0.8563 (mt) REVERT: K 155 LEU cc_start: 0.9651 (tp) cc_final: 0.9439 (tp) REVERT: K 167 GLN cc_start: 0.8993 (mt0) cc_final: 0.8758 (mp-120) REVERT: K 173 ASP cc_start: 0.8647 (t0) cc_final: 0.8389 (t0) REVERT: K 184 GLU cc_start: 0.9114 (tt0) cc_final: 0.8895 (pt0) REVERT: K 187 ARG cc_start: 0.9300 (ptt90) cc_final: 0.8627 (ptm-80) REVERT: K 188 LEU cc_start: 0.9418 (mt) cc_final: 0.9066 (pp) REVERT: K 190 GLN cc_start: 0.9436 (pp30) cc_final: 0.9225 (pp30) REVERT: K 191 GLU cc_start: 0.9333 (tt0) cc_final: 0.8881 (pt0) REVERT: K 262 GLN cc_start: 0.9434 (mm110) cc_final: 0.9232 (mm110) REVERT: K 270 LEU cc_start: 0.9805 (tp) cc_final: 0.9497 (mt) REVERT: K 271 ASN cc_start: 0.9051 (t0) cc_final: 0.8523 (t0) REVERT: K 284 LYS cc_start: 0.8252 (mppt) cc_final: 0.8039 (mmtm) REVERT: L 77 GLN cc_start: 0.9230 (tm-30) cc_final: 0.8929 (tm-30) REVERT: L 80 LYS cc_start: 0.9253 (mttt) cc_final: 0.8994 (mmtm) REVERT: L 108 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8224 (mt-10) REVERT: L 134 GLU cc_start: 0.8687 (pt0) cc_final: 0.8279 (pt0) REVERT: L 143 LEU cc_start: 0.9011 (mt) cc_final: 0.8555 (mt) REVERT: L 155 LEU cc_start: 0.9649 (tp) cc_final: 0.9432 (tp) REVERT: L 167 GLN cc_start: 0.9010 (mt0) cc_final: 0.8768 (mp-120) REVERT: L 173 ASP cc_start: 0.8623 (t0) cc_final: 0.8390 (t0) REVERT: L 184 GLU cc_start: 0.9109 (tt0) cc_final: 0.8893 (pt0) REVERT: L 187 ARG cc_start: 0.9309 (ptt90) cc_final: 0.8626 (ptm-80) REVERT: L 188 LEU cc_start: 0.9408 (mt) cc_final: 0.9066 (pp) REVERT: L 190 GLN cc_start: 0.9449 (pp30) cc_final: 0.9245 (pp30) REVERT: L 191 GLU cc_start: 0.9354 (tt0) cc_final: 0.8893 (pt0) REVERT: L 262 GLN cc_start: 0.9448 (mm110) cc_final: 0.9233 (mm110) REVERT: L 270 LEU cc_start: 0.9786 (tp) cc_final: 0.9507 (mt) REVERT: L 271 ASN cc_start: 0.9535 (t0) cc_final: 0.9217 (p0) REVERT: M 80 LYS cc_start: 0.9210 (mttt) cc_final: 0.8974 (mttp) REVERT: M 86 MET cc_start: 0.8939 (tpp) cc_final: 0.8612 (tpp) REVERT: M 134 GLU cc_start: 0.8722 (pt0) cc_final: 0.8330 (pt0) REVERT: M 143 LEU cc_start: 0.9071 (mt) cc_final: 0.8799 (mt) REVERT: M 155 LEU cc_start: 0.9658 (tp) cc_final: 0.9410 (tp) REVERT: M 167 GLN cc_start: 0.9035 (mt0) cc_final: 0.8758 (mp10) REVERT: M 173 ASP cc_start: 0.8558 (t0) cc_final: 0.8244 (t0) REVERT: M 183 LEU cc_start: 0.9714 (tp) cc_final: 0.9499 (tt) REVERT: M 184 GLU cc_start: 0.9108 (tt0) cc_final: 0.8777 (pt0) REVERT: M 187 ARG cc_start: 0.9288 (ptt90) cc_final: 0.8593 (ptm-80) REVERT: M 188 LEU cc_start: 0.9355 (mt) cc_final: 0.9003 (pp) REVERT: M 191 GLU cc_start: 0.9315 (tt0) cc_final: 0.8765 (pt0) REVERT: M 218 PHE cc_start: 0.5286 (m-80) cc_final: 0.4967 (m-80) REVERT: M 221 LEU cc_start: 0.8631 (tp) cc_final: 0.7900 (tp) REVERT: M 270 LEU cc_start: 0.9818 (tp) cc_final: 0.9529 (mt) REVERT: N 80 LYS cc_start: 0.9195 (mttt) cc_final: 0.8964 (mttp) REVERT: N 134 GLU cc_start: 0.8722 (pt0) cc_final: 0.8323 (pt0) REVERT: N 143 LEU cc_start: 0.9059 (mt) cc_final: 0.8788 (mt) REVERT: N 155 LEU cc_start: 0.9662 (tp) cc_final: 0.9402 (tp) REVERT: N 167 GLN cc_start: 0.9071 (mt0) cc_final: 0.8777 (mp10) REVERT: N 173 ASP cc_start: 0.8575 (t0) cc_final: 0.8284 (t0) REVERT: N 183 LEU cc_start: 0.9709 (tp) cc_final: 0.9506 (tt) REVERT: N 184 GLU cc_start: 0.9085 (tt0) cc_final: 0.8782 (pt0) REVERT: N 187 ARG cc_start: 0.9298 (ptt90) cc_final: 0.8611 (ptm-80) REVERT: N 188 LEU cc_start: 0.9390 (mt) cc_final: 0.9032 (pp) REVERT: N 191 GLU cc_start: 0.9364 (tt0) cc_final: 0.8824 (pt0) REVERT: N 218 PHE cc_start: 0.5324 (m-80) cc_final: 0.4961 (m-80) REVERT: N 221 LEU cc_start: 0.8649 (tp) cc_final: 0.7903 (tp) REVERT: N 270 LEU cc_start: 0.9817 (tp) cc_final: 0.9516 (mt) REVERT: O 80 LYS cc_start: 0.9207 (mttt) cc_final: 0.8978 (mttp) REVERT: O 134 GLU cc_start: 0.8739 (pt0) cc_final: 0.8347 (pt0) REVERT: O 143 LEU cc_start: 0.9090 (mt) cc_final: 0.8826 (mt) REVERT: O 155 LEU cc_start: 0.9674 (tp) cc_final: 0.9424 (tp) REVERT: O 167 GLN cc_start: 0.9070 (mt0) cc_final: 0.8778 (mp10) REVERT: O 173 ASP cc_start: 0.8622 (t0) cc_final: 0.8310 (t0) REVERT: O 183 LEU cc_start: 0.9716 (tp) cc_final: 0.9507 (tt) REVERT: O 184 GLU cc_start: 0.9085 (tt0) cc_final: 0.8774 (pt0) REVERT: O 187 ARG cc_start: 0.9291 (ptt90) cc_final: 0.8599 (ptm-80) REVERT: O 188 LEU cc_start: 0.9379 (mt) cc_final: 0.9016 (pp) REVERT: O 191 GLU cc_start: 0.9353 (tt0) cc_final: 0.8822 (pt0) REVERT: O 218 PHE cc_start: 0.5306 (m-80) cc_final: 0.4966 (m-80) REVERT: O 221 LEU cc_start: 0.8632 (tp) cc_final: 0.7900 (tp) REVERT: O 270 LEU cc_start: 0.9815 (tp) cc_final: 0.9520 (mt) REVERT: P 80 LYS cc_start: 0.9194 (mttt) cc_final: 0.8961 (mttp) REVERT: P 134 GLU cc_start: 0.8705 (pt0) cc_final: 0.8322 (pt0) REVERT: P 143 LEU cc_start: 0.9067 (mt) cc_final: 0.8790 (mt) REVERT: P 155 LEU cc_start: 0.9646 (tp) cc_final: 0.9378 (tp) REVERT: P 167 GLN cc_start: 0.9058 (mt0) cc_final: 0.8771 (mp10) REVERT: P 173 ASP cc_start: 0.8606 (t0) cc_final: 0.8289 (t0) REVERT: P 183 LEU cc_start: 0.9714 (tp) cc_final: 0.9504 (tt) REVERT: P 184 GLU cc_start: 0.9093 (tt0) cc_final: 0.8778 (pt0) REVERT: P 187 ARG cc_start: 0.9293 (ptt90) cc_final: 0.8599 (ptm-80) REVERT: P 188 LEU cc_start: 0.9381 (mt) cc_final: 0.9017 (pp) REVERT: P 191 GLU cc_start: 0.9337 (tt0) cc_final: 0.8817 (pt0) REVERT: P 218 PHE cc_start: 0.5344 (m-80) cc_final: 0.4991 (m-80) REVERT: P 221 LEU cc_start: 0.8637 (tp) cc_final: 0.7900 (tp) REVERT: P 270 LEU cc_start: 0.9821 (tp) cc_final: 0.9530 (mt) REVERT: Q 77 GLN cc_start: 0.9367 (tm-30) cc_final: 0.9069 (tm-30) REVERT: Q 83 TRP cc_start: 0.8630 (m-10) cc_final: 0.8303 (m-10) REVERT: Q 101 ASN cc_start: 0.8878 (m-40) cc_final: 0.8660 (m110) REVERT: Q 143 LEU cc_start: 0.9096 (mt) cc_final: 0.8863 (mt) REVERT: Q 167 GLN cc_start: 0.9080 (mt0) cc_final: 0.8822 (mp10) REVERT: Q 184 GLU cc_start: 0.9084 (tt0) cc_final: 0.8785 (pt0) REVERT: Q 187 ARG cc_start: 0.9254 (ptt90) cc_final: 0.8932 (ptt180) REVERT: Q 262 GLN cc_start: 0.9388 (mm-40) cc_final: 0.9164 (mm110) REVERT: Q 270 LEU cc_start: 0.9820 (tp) cc_final: 0.9605 (mt) REVERT: R 77 GLN cc_start: 0.9266 (tm-30) cc_final: 0.8990 (tm-30) REVERT: R 83 TRP cc_start: 0.8989 (m-10) cc_final: 0.8564 (m100) REVERT: R 101 ASN cc_start: 0.8850 (m-40) cc_final: 0.8648 (m110) REVERT: R 108 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8099 (mt-10) REVERT: R 112 GLU cc_start: 0.8890 (tp30) cc_final: 0.8648 (tp30) REVERT: R 123 ILE cc_start: 0.9459 (pt) cc_final: 0.9138 (pt) REVERT: R 167 GLN cc_start: 0.9043 (mt0) cc_final: 0.8763 (mp10) REVERT: R 184 GLU cc_start: 0.9122 (tt0) cc_final: 0.8884 (pt0) REVERT: R 187 ARG cc_start: 0.9296 (ptt90) cc_final: 0.8763 (ptm-80) REVERT: R 190 GLN cc_start: 0.9369 (pp30) cc_final: 0.9066 (pp30) REVERT: R 191 GLU cc_start: 0.9268 (tt0) cc_final: 0.8592 (tp30) REVERT: R 240 LYS cc_start: 0.9632 (tptp) cc_final: 0.9419 (tptp) REVERT: R 262 GLN cc_start: 0.9368 (mm-40) cc_final: 0.9148 (mm110) REVERT: S 77 GLN cc_start: 0.9266 (tm-30) cc_final: 0.8990 (tm-30) REVERT: S 83 TRP cc_start: 0.8982 (m-10) cc_final: 0.8572 (m100) REVERT: S 108 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8098 (mt-10) REVERT: S 112 GLU cc_start: 0.8866 (tp30) cc_final: 0.8631 (tp30) REVERT: S 123 ILE cc_start: 0.9455 (pt) cc_final: 0.9128 (pt) REVERT: S 167 GLN cc_start: 0.9045 (mt0) cc_final: 0.8767 (mp10) REVERT: S 184 GLU cc_start: 0.9125 (tt0) cc_final: 0.8898 (pt0) REVERT: S 187 ARG cc_start: 0.9307 (ptt90) cc_final: 0.8783 (ptm-80) REVERT: S 190 GLN cc_start: 0.9409 (pp30) cc_final: 0.9096 (pp30) REVERT: S 191 GLU cc_start: 0.9290 (tt0) cc_final: 0.8603 (tp30) REVERT: S 240 LYS cc_start: 0.9629 (tptp) cc_final: 0.9411 (tptp) REVERT: S 262 GLN cc_start: 0.9372 (mm-40) cc_final: 0.9149 (mm110) REVERT: T 77 GLN cc_start: 0.9276 (tm-30) cc_final: 0.9001 (tm-30) REVERT: T 83 TRP cc_start: 0.8991 (m-10) cc_final: 0.8578 (m100) REVERT: T 108 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8084 (mt-10) REVERT: T 112 GLU cc_start: 0.8882 (tp30) cc_final: 0.8647 (tp30) REVERT: T 123 ILE cc_start: 0.9456 (pt) cc_final: 0.9135 (pt) REVERT: T 155 LEU cc_start: 0.9646 (tp) cc_final: 0.9443 (tp) REVERT: T 167 GLN cc_start: 0.9037 (mt0) cc_final: 0.8761 (mp10) REVERT: T 184 GLU cc_start: 0.9120 (tt0) cc_final: 0.8881 (pt0) REVERT: T 187 ARG cc_start: 0.9297 (ptt90) cc_final: 0.8767 (ptm-80) REVERT: T 190 GLN cc_start: 0.9369 (pp30) cc_final: 0.9069 (pp30) REVERT: T 191 GLU cc_start: 0.9282 (tt0) cc_final: 0.8603 (tp30) REVERT: T 240 LYS cc_start: 0.9633 (tptp) cc_final: 0.9413 (tptp) REVERT: T 262 GLN cc_start: 0.9368 (mm-40) cc_final: 0.9144 (mm110) outliers start: 2 outliers final: 0 residues processed: 1712 average time/residue: 0.2475 time to fit residues: 661.0934 Evaluate side-chains 1364 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1364 time to evaluate : 1.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 353 optimal weight: 0.6980 chunk 148 optimal weight: 8.9990 chunk 404 optimal weight: 9.9990 chunk 446 optimal weight: 0.8980 chunk 149 optimal weight: 4.9990 chunk 258 optimal weight: 4.9990 chunk 268 optimal weight: 3.9990 chunk 270 optimal weight: 4.9990 chunk 18 optimal weight: 10.0000 chunk 119 optimal weight: 5.9990 chunk 285 optimal weight: 4.9990 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 258 GLN E 81 GLN F 81 GLN G 81 GLN H 81 GLN I 81 GLN I 258 GLN J 81 GLN K 81 GLN K 258 GLN L 81 GLN M 258 GLN N 258 GLN O 258 GLN P 258 GLN Q 81 GLN Q 177 HIS Q 258 GLN R 81 GLN R 177 HIS R 258 GLN S 81 GLN S 177 HIS S 258 GLN T 81 GLN T 177 HIS T 258 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4033 r_free = 0.4033 target = 0.104585 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3529 r_free = 0.3529 target = 0.074413 restraints weight = 106613.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3572 r_free = 0.3572 target = 0.076810 restraints weight = 78266.924| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.078917 restraints weight = 63003.031| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.080416 restraints weight = 53527.433| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.081506 restraints weight = 47251.191| |-----------------------------------------------------------------------------| r_work (final): 0.3623 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.4995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 38140 Z= 0.193 Angle : 0.735 7.948 51580 Z= 0.352 Chirality : 0.042 0.163 5940 Planarity : 0.006 0.130 6600 Dihedral : 10.463 118.103 5380 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 19.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.21 (0.13), residues: 4620 helix: 0.58 (0.09), residues: 2740 sheet: -0.93 (0.17), residues: 680 loop : 0.15 (0.22), residues: 1200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG H 275 TYR 0.014 0.002 TYR D 292 PHE 0.019 0.002 PHE A 73 TRP 0.011 0.001 TRP Q 83 HIS 0.005 0.001 HIS A 272 Details of bonding type rmsd covalent geometry : bond 0.00398 (38140) covalent geometry : angle 0.73503 (51580) hydrogen bonds : bond 0.03403 ( 2120) hydrogen bonds : angle 4.67236 ( 6240) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1616 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1616 time to evaluate : 1.432 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 TRP cc_start: 0.8912 (m-10) cc_final: 0.8433 (m100) REVERT: A 136 LEU cc_start: 0.9742 (mt) cc_final: 0.9388 (mt) REVERT: A 147 ASP cc_start: 0.8511 (p0) cc_final: 0.8287 (p0) REVERT: A 155 LEU cc_start: 0.9646 (tp) cc_final: 0.9443 (tp) REVERT: A 167 GLN cc_start: 0.9006 (mt0) cc_final: 0.8710 (mp10) REVERT: A 184 GLU cc_start: 0.9150 (tt0) cc_final: 0.8860 (pt0) REVERT: A 187 ARG cc_start: 0.9330 (ptt90) cc_final: 0.8579 (ptm-80) REVERT: A 190 GLN cc_start: 0.9408 (pp30) cc_final: 0.8911 (pp30) REVERT: A 191 GLU cc_start: 0.9163 (tt0) cc_final: 0.8709 (pt0) REVERT: A 195 ILE cc_start: 0.8403 (pt) cc_final: 0.7765 (mm) REVERT: A 258 GLN cc_start: 0.9316 (pt0) cc_final: 0.9075 (pt0) REVERT: A 262 GLN cc_start: 0.9414 (mm110) cc_final: 0.9174 (mm110) REVERT: A 270 LEU cc_start: 0.9792 (tp) cc_final: 0.9471 (mt) REVERT: B 80 LYS cc_start: 0.9248 (mttt) cc_final: 0.9024 (mppt) REVERT: B 101 ASN cc_start: 0.8888 (m110) cc_final: 0.8671 (m110) REVERT: B 136 LEU cc_start: 0.9738 (mt) cc_final: 0.9363 (mt) REVERT: B 155 LEU cc_start: 0.9667 (tp) cc_final: 0.9458 (tp) REVERT: B 167 GLN cc_start: 0.9036 (mt0) cc_final: 0.8632 (tt0) REVERT: B 187 ARG cc_start: 0.9265 (ptt90) cc_final: 0.8577 (ptm-80) REVERT: B 188 LEU cc_start: 0.9432 (mt) cc_final: 0.9201 (pp) REVERT: B 190 GLN cc_start: 0.9441 (pp30) cc_final: 0.8889 (pp30) REVERT: B 191 GLU cc_start: 0.9314 (tt0) cc_final: 0.8796 (pt0) REVERT: B 195 ILE cc_start: 0.8397 (pt) cc_final: 0.7588 (mm) REVERT: B 270 LEU cc_start: 0.9807 (tp) cc_final: 0.9436 (mt) REVERT: C 136 LEU cc_start: 0.9734 (mt) cc_final: 0.9360 (mt) REVERT: C 167 GLN cc_start: 0.9037 (mt0) cc_final: 0.8640 (tt0) REVERT: C 187 ARG cc_start: 0.9265 (ptt90) cc_final: 0.8567 (ptm-80) REVERT: C 188 LEU cc_start: 0.9421 (mt) cc_final: 0.9190 (pp) REVERT: C 190 GLN cc_start: 0.9430 (pp30) cc_final: 0.8884 (pp30) REVERT: C 191 GLU cc_start: 0.9283 (tt0) cc_final: 0.8772 (pt0) REVERT: C 195 ILE cc_start: 0.8387 (pt) cc_final: 0.7588 (mm) REVERT: C 270 LEU cc_start: 0.9793 (tp) cc_final: 0.9466 (mt) REVERT: D 83 TRP cc_start: 0.8802 (m-10) cc_final: 0.8581 (m-10) REVERT: D 101 ASN cc_start: 0.8925 (m110) cc_final: 0.8720 (m110) REVERT: D 112 GLU cc_start: 0.8581 (tm-30) cc_final: 0.8276 (tm-30) REVERT: D 136 LEU cc_start: 0.9741 (mt) cc_final: 0.9379 (mt) REVERT: D 167 GLN cc_start: 0.9022 (mt0) cc_final: 0.8629 (tt0) REVERT: D 187 ARG cc_start: 0.9280 (ptt90) cc_final: 0.8579 (ptm-80) REVERT: D 188 LEU cc_start: 0.9431 (mt) cc_final: 0.9208 (pp) REVERT: D 190 GLN cc_start: 0.9442 (pp30) cc_final: 0.8927 (pp30) REVERT: D 191 GLU cc_start: 0.9322 (tt0) cc_final: 0.8787 (pt0) REVERT: D 195 ILE cc_start: 0.8337 (pt) cc_final: 0.7645 (mm) REVERT: D 270 LEU cc_start: 0.9785 (tp) cc_final: 0.9413 (mt) REVERT: E 83 TRP cc_start: 0.9066 (m-10) cc_final: 0.8361 (m100) REVERT: E 86 MET cc_start: 0.8820 (tpp) cc_final: 0.8571 (tpp) REVERT: E 101 ASN cc_start: 0.8894 (m110) cc_final: 0.8667 (m110) REVERT: E 136 LEU cc_start: 0.9776 (mt) cc_final: 0.9417 (mt) REVERT: E 155 LEU cc_start: 0.9677 (tp) cc_final: 0.9455 (tp) REVERT: E 167 GLN cc_start: 0.9002 (mt0) cc_final: 0.8710 (mp-120) REVERT: E 184 GLU cc_start: 0.9144 (tt0) cc_final: 0.8862 (pt0) REVERT: E 187 ARG cc_start: 0.9323 (ptt90) cc_final: 0.8595 (ptm-80) REVERT: E 191 GLU cc_start: 0.9303 (tt0) cc_final: 0.9052 (mt-10) REVERT: E 258 GLN cc_start: 0.9308 (pt0) cc_final: 0.9090 (pt0) REVERT: E 262 GLN cc_start: 0.9296 (mm-40) cc_final: 0.9095 (mm110) REVERT: E 270 LEU cc_start: 0.9772 (tp) cc_final: 0.9529 (mp) REVERT: F 83 TRP cc_start: 0.9094 (m-10) cc_final: 0.8358 (m100) REVERT: F 86 MET cc_start: 0.8843 (tpp) cc_final: 0.8578 (tpp) REVERT: F 101 ASN cc_start: 0.8926 (m-40) cc_final: 0.8665 (m110) REVERT: F 136 LEU cc_start: 0.9771 (mt) cc_final: 0.9406 (mt) REVERT: F 155 LEU cc_start: 0.9698 (tp) cc_final: 0.9492 (tp) REVERT: F 167 GLN cc_start: 0.9008 (mt0) cc_final: 0.8722 (mp-120) REVERT: F 184 GLU cc_start: 0.9050 (tt0) cc_final: 0.8800 (pt0) REVERT: F 187 ARG cc_start: 0.9286 (ptt90) cc_final: 0.8455 (ptm-80) REVERT: F 188 LEU cc_start: 0.9449 (mt) cc_final: 0.8874 (mt) REVERT: F 191 GLU cc_start: 0.9331 (tt0) cc_final: 0.8998 (mt-10) REVERT: F 200 MET cc_start: 0.8902 (mmm) cc_final: 0.8645 (mmm) REVERT: F 258 GLN cc_start: 0.9292 (pt0) cc_final: 0.9074 (pt0) REVERT: F 262 GLN cc_start: 0.9305 (mm-40) cc_final: 0.9099 (mm110) REVERT: F 270 LEU cc_start: 0.9779 (tp) cc_final: 0.9553 (mp) REVERT: G 77 GLN cc_start: 0.9293 (tm-30) cc_final: 0.8993 (tm-30) REVERT: G 83 TRP cc_start: 0.9046 (m-10) cc_final: 0.8301 (m100) REVERT: G 86 MET cc_start: 0.8907 (tpp) cc_final: 0.8611 (tpp) REVERT: G 101 ASN cc_start: 0.8907 (m110) cc_final: 0.8664 (m110) REVERT: G 123 ILE cc_start: 0.9404 (pt) cc_final: 0.9139 (pt) REVERT: G 136 LEU cc_start: 0.9771 (mt) cc_final: 0.9412 (mt) REVERT: G 167 GLN cc_start: 0.8982 (mt0) cc_final: 0.8714 (mp-120) REVERT: G 173 ASP cc_start: 0.8658 (t0) cc_final: 0.8415 (t0) REVERT: G 184 GLU cc_start: 0.9052 (tt0) cc_final: 0.8791 (pt0) REVERT: G 187 ARG cc_start: 0.9282 (ptt90) cc_final: 0.8589 (ptm-80) REVERT: G 270 LEU cc_start: 0.9780 (tp) cc_final: 0.9554 (mp) REVERT: H 83 TRP cc_start: 0.9083 (m-10) cc_final: 0.8342 (m100) REVERT: H 86 MET cc_start: 0.8849 (tpp) cc_final: 0.8568 (tpp) REVERT: H 101 ASN cc_start: 0.8898 (m110) cc_final: 0.8656 (m110) REVERT: H 136 LEU cc_start: 0.9761 (mt) cc_final: 0.9404 (mt) REVERT: H 155 LEU cc_start: 0.9667 (tp) cc_final: 0.9455 (tp) REVERT: H 163 LEU cc_start: 0.8865 (tp) cc_final: 0.8585 (tp) REVERT: H 167 GLN cc_start: 0.9013 (mt0) cc_final: 0.8711 (mp-120) REVERT: H 184 GLU cc_start: 0.9052 (tt0) cc_final: 0.8782 (pt0) REVERT: H 187 ARG cc_start: 0.9288 (ptt90) cc_final: 0.8705 (ptm-80) REVERT: H 190 GLN cc_start: 0.9392 (pp30) cc_final: 0.9131 (pp30) REVERT: H 195 ILE cc_start: 0.8351 (pt) cc_final: 0.8047 (pt) REVERT: I 77 GLN cc_start: 0.9253 (tm-30) cc_final: 0.8945 (tm-30) REVERT: I 83 TRP cc_start: 0.9114 (m-10) cc_final: 0.8487 (m100) REVERT: I 86 MET cc_start: 0.8866 (tpp) cc_final: 0.8596 (ttp) REVERT: I 108 GLU cc_start: 0.8749 (mt-10) cc_final: 0.8397 (mt-10) REVERT: I 112 GLU cc_start: 0.8896 (tp30) cc_final: 0.8670 (tp30) REVERT: I 136 LEU cc_start: 0.9759 (mt) cc_final: 0.9399 (mt) REVERT: I 187 ARG cc_start: 0.9289 (ptt90) cc_final: 0.8544 (ptm-80) REVERT: I 190 GLN cc_start: 0.9426 (pp30) cc_final: 0.9079 (pp30) REVERT: I 191 GLU cc_start: 0.9326 (tt0) cc_final: 0.8847 (pt0) REVERT: I 195 ILE cc_start: 0.8500 (pt) cc_final: 0.7855 (mm) REVERT: I 258 GLN cc_start: 0.9333 (pt0) cc_final: 0.9122 (pt0) REVERT: I 270 LEU cc_start: 0.9788 (tp) cc_final: 0.9508 (mt) REVERT: I 271 ASN cc_start: 0.9582 (t0) cc_final: 0.9220 (p0) REVERT: I 284 LYS cc_start: 0.8401 (mppt) cc_final: 0.8170 (mmtm) REVERT: J 77 GLN cc_start: 0.9312 (tm-30) cc_final: 0.8271 (tm-30) REVERT: J 101 ASN cc_start: 0.8786 (m110) cc_final: 0.8539 (m110) REVERT: J 108 GLU cc_start: 0.8704 (mt-10) cc_final: 0.7995 (mt-10) REVERT: J 143 LEU cc_start: 0.8850 (mt) cc_final: 0.8202 (mm) REVERT: J 145 MET cc_start: 0.8996 (mpp) cc_final: 0.8210 (mpp) REVERT: J 155 LEU cc_start: 0.9652 (tp) cc_final: 0.9446 (tp) REVERT: J 167 GLN cc_start: 0.9094 (mt0) cc_final: 0.8885 (tt0) REVERT: J 184 GLU cc_start: 0.9042 (tt0) cc_final: 0.8773 (pt0) REVERT: J 187 ARG cc_start: 0.9177 (ptt90) cc_final: 0.8881 (ptt90) REVERT: J 191 GLU cc_start: 0.9199 (tt0) cc_final: 0.8784 (pt0) REVERT: J 235 LYS cc_start: 0.9238 (mttt) cc_final: 0.8919 (ptmt) REVERT: J 262 GLN cc_start: 0.9421 (mm110) cc_final: 0.9207 (mm110) REVERT: K 77 GLN cc_start: 0.9247 (tm-30) cc_final: 0.8954 (tm-30) REVERT: K 86 MET cc_start: 0.8865 (tpp) cc_final: 0.8608 (ttp) REVERT: K 101 ASN cc_start: 0.8739 (m110) cc_final: 0.8505 (m110) REVERT: K 108 GLU cc_start: 0.8825 (mt-10) cc_final: 0.8307 (mt-10) REVERT: K 136 LEU cc_start: 0.9759 (mt) cc_final: 0.9401 (mt) REVERT: K 187 ARG cc_start: 0.9275 (ptt90) cc_final: 0.8522 (ptm-80) REVERT: K 188 LEU cc_start: 0.9450 (mt) cc_final: 0.9243 (pp) REVERT: K 190 GLN cc_start: 0.9399 (pp30) cc_final: 0.9043 (pp30) REVERT: K 191 GLU cc_start: 0.9298 (tt0) cc_final: 0.8831 (pt0) REVERT: K 195 ILE cc_start: 0.8501 (pt) cc_final: 0.7815 (mm) REVERT: K 258 GLN cc_start: 0.9335 (pt0) cc_final: 0.9133 (pt0) REVERT: K 262 GLN cc_start: 0.9393 (mm110) cc_final: 0.9159 (mm110) REVERT: K 270 LEU cc_start: 0.9774 (tp) cc_final: 0.9510 (mt) REVERT: K 271 ASN cc_start: 0.9143 (t0) cc_final: 0.8682 (t0) REVERT: K 284 LYS cc_start: 0.8337 (mppt) cc_final: 0.8121 (mmtm) REVERT: L 77 GLN cc_start: 0.9257 (tm-30) cc_final: 0.9045 (tm-30) REVERT: L 83 TRP cc_start: 0.9117 (m-10) cc_final: 0.8490 (m100) REVERT: L 86 MET cc_start: 0.8883 (tpp) cc_final: 0.8595 (ttp) REVERT: L 101 ASN cc_start: 0.8812 (m110) cc_final: 0.8606 (m110) REVERT: L 108 GLU cc_start: 0.8808 (mt-10) cc_final: 0.8323 (mt-10) REVERT: L 112 GLU cc_start: 0.8939 (tp30) cc_final: 0.8699 (tp30) REVERT: L 136 LEU cc_start: 0.9759 (mt) cc_final: 0.9400 (mt) REVERT: L 173 ASP cc_start: 0.8848 (t0) cc_final: 0.8644 (t0) REVERT: L 187 ARG cc_start: 0.9287 (ptt90) cc_final: 0.8538 (ptm-80) REVERT: L 190 GLN cc_start: 0.9424 (pp30) cc_final: 0.9083 (pp30) REVERT: L 191 GLU cc_start: 0.9329 (tt0) cc_final: 0.8857 (pt0) REVERT: L 195 ILE cc_start: 0.8514 (pt) cc_final: 0.7847 (mm) REVERT: L 258 GLN cc_start: 0.9322 (pt0) cc_final: 0.9092 (pt0) REVERT: L 270 LEU cc_start: 0.9794 (tp) cc_final: 0.9508 (mt) REVERT: L 271 ASN cc_start: 0.9597 (t0) cc_final: 0.9234 (p0) REVERT: L 284 LYS cc_start: 0.8311 (mppt) cc_final: 0.8100 (mmtm) REVERT: M 83 TRP cc_start: 0.9081 (m-10) cc_final: 0.8790 (m100) REVERT: M 86 MET cc_start: 0.8929 (tpp) cc_final: 0.8579 (tpp) REVERT: M 101 ASN cc_start: 0.8916 (m110) cc_final: 0.8715 (m110) REVERT: M 136 LEU cc_start: 0.9732 (mt) cc_final: 0.9380 (mt) REVERT: M 155 LEU cc_start: 0.9673 (tp) cc_final: 0.9446 (tp) REVERT: M 163 LEU cc_start: 0.8949 (tp) cc_final: 0.8720 (tp) REVERT: M 167 GLN cc_start: 0.9032 (mt0) cc_final: 0.8723 (mp10) REVERT: M 173 ASP cc_start: 0.8654 (t0) cc_final: 0.8429 (t0) REVERT: M 184 GLU cc_start: 0.9056 (tt0) cc_final: 0.8803 (pt0) REVERT: M 187 ARG cc_start: 0.9267 (ptt90) cc_final: 0.8493 (ptm-80) REVERT: M 188 LEU cc_start: 0.9417 (mt) cc_final: 0.8968 (mt) REVERT: M 190 GLN cc_start: 0.9366 (pp30) cc_final: 0.9138 (pp30) REVERT: M 191 GLU cc_start: 0.9301 (tt0) cc_final: 0.8722 (pt0) REVERT: M 195 ILE cc_start: 0.8170 (pt) cc_final: 0.7930 (pt) REVERT: M 221 LEU cc_start: 0.8703 (tp) cc_final: 0.8397 (tp) REVERT: M 258 GLN cc_start: 0.9299 (pt0) cc_final: 0.9092 (pt0) REVERT: M 262 GLN cc_start: 0.9417 (mm110) cc_final: 0.9209 (mm110) REVERT: M 270 LEU cc_start: 0.9802 (tp) cc_final: 0.9577 (mp) REVERT: M 271 ASN cc_start: 0.9080 (t0) cc_final: 0.8626 (t0) REVERT: N 83 TRP cc_start: 0.9036 (m-10) cc_final: 0.8749 (m100) REVERT: N 136 LEU cc_start: 0.9750 (mt) cc_final: 0.9399 (mt) REVERT: N 155 LEU cc_start: 0.9690 (tp) cc_final: 0.9477 (tp) REVERT: N 167 GLN cc_start: 0.9065 (mt0) cc_final: 0.8758 (mp10) REVERT: N 173 ASP cc_start: 0.8621 (t0) cc_final: 0.8411 (t0) REVERT: N 184 GLU cc_start: 0.9029 (tt0) cc_final: 0.8787 (pt0) REVERT: N 187 ARG cc_start: 0.9243 (ptt90) cc_final: 0.8484 (ptm-80) REVERT: N 188 LEU cc_start: 0.9432 (mt) cc_final: 0.8995 (mt) REVERT: N 190 GLN cc_start: 0.9378 (pp30) cc_final: 0.9130 (pp30) REVERT: N 191 GLU cc_start: 0.9304 (tt0) cc_final: 0.8720 (pt0) REVERT: N 221 LEU cc_start: 0.8655 (tp) cc_final: 0.8351 (tp) REVERT: N 270 LEU cc_start: 0.9780 (tp) cc_final: 0.9573 (mt) REVERT: O 83 TRP cc_start: 0.9082 (m-10) cc_final: 0.8781 (m100) REVERT: O 136 LEU cc_start: 0.9730 (mt) cc_final: 0.9370 (mt) REVERT: O 155 LEU cc_start: 0.9673 (tp) cc_final: 0.9452 (tp) REVERT: O 167 GLN cc_start: 0.9074 (mt0) cc_final: 0.8756 (mp10) REVERT: O 173 ASP cc_start: 0.8654 (t0) cc_final: 0.8424 (t0) REVERT: O 184 GLU cc_start: 0.9036 (tt0) cc_final: 0.8785 (pt0) REVERT: O 187 ARG cc_start: 0.9248 (ptt90) cc_final: 0.8490 (ptm-80) REVERT: O 188 LEU cc_start: 0.9428 (mt) cc_final: 0.8991 (mt) REVERT: O 190 GLN cc_start: 0.9363 (pp30) cc_final: 0.9118 (pp30) REVERT: O 191 GLU cc_start: 0.9306 (tt0) cc_final: 0.8729 (pt0) REVERT: O 221 LEU cc_start: 0.8661 (tp) cc_final: 0.8364 (tp) REVERT: O 270 LEU cc_start: 0.9793 (tp) cc_final: 0.9577 (mt) REVERT: O 271 ASN cc_start: 0.9051 (t0) cc_final: 0.8588 (t0) REVERT: P 83 TRP cc_start: 0.9056 (m-10) cc_final: 0.8755 (m100) REVERT: P 136 LEU cc_start: 0.9729 (mt) cc_final: 0.9370 (mt) REVERT: P 155 LEU cc_start: 0.9662 (tp) cc_final: 0.9438 (tp) REVERT: P 167 GLN cc_start: 0.9048 (mt0) cc_final: 0.8750 (mp10) REVERT: P 173 ASP cc_start: 0.8677 (t0) cc_final: 0.8431 (t0) REVERT: P 184 GLU cc_start: 0.9037 (tt0) cc_final: 0.8790 (pt0) REVERT: P 187 ARG cc_start: 0.9245 (ptt90) cc_final: 0.8487 (ptm-80) REVERT: P 188 LEU cc_start: 0.9435 (mt) cc_final: 0.9000 (mt) REVERT: P 190 GLN cc_start: 0.9343 (pp30) cc_final: 0.9102 (pp30) REVERT: P 191 GLU cc_start: 0.9305 (tt0) cc_final: 0.8727 (pt0) REVERT: P 221 LEU cc_start: 0.8667 (tp) cc_final: 0.8367 (tp) REVERT: P 270 LEU cc_start: 0.9793 (tp) cc_final: 0.9577 (mt) REVERT: P 271 ASN cc_start: 0.9060 (t0) cc_final: 0.8595 (t0) REVERT: Q 77 GLN cc_start: 0.9328 (tm-30) cc_final: 0.9026 (tm-30) REVERT: Q 86 MET cc_start: 0.8985 (tpp) cc_final: 0.8670 (ttp) REVERT: Q 101 ASN cc_start: 0.8908 (m-40) cc_final: 0.8656 (m110) REVERT: Q 108 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8265 (mt-10) REVERT: Q 136 LEU cc_start: 0.9731 (mt) cc_final: 0.9343 (mt) REVERT: Q 155 LEU cc_start: 0.9674 (tp) cc_final: 0.9471 (tp) REVERT: Q 163 LEU cc_start: 0.9002 (tp) cc_final: 0.8754 (tp) REVERT: Q 167 GLN cc_start: 0.9119 (mt0) cc_final: 0.8862 (mp10) REVERT: Q 184 GLU cc_start: 0.9094 (tt0) cc_final: 0.8788 (pt0) REVERT: Q 187 ARG cc_start: 0.9261 (ptt90) cc_final: 0.8930 (ptt180) REVERT: Q 262 GLN cc_start: 0.9372 (mm-40) cc_final: 0.9123 (mm110) REVERT: Q 270 LEU cc_start: 0.9847 (tp) cc_final: 0.9522 (mt) REVERT: R 83 TRP cc_start: 0.9007 (m-10) cc_final: 0.8328 (m100) REVERT: R 86 MET cc_start: 0.8899 (tpp) cc_final: 0.8614 (ttp) REVERT: R 101 ASN cc_start: 0.8869 (m-40) cc_final: 0.8617 (m110) REVERT: R 112 GLU cc_start: 0.8863 (tp30) cc_final: 0.8605 (tp30) REVERT: R 155 LEU cc_start: 0.9711 (tp) cc_final: 0.9510 (tp) REVERT: R 167 GLN cc_start: 0.9058 (mt0) cc_final: 0.8767 (mp10) REVERT: R 184 GLU cc_start: 0.9155 (tt0) cc_final: 0.8907 (pt0) REVERT: R 187 ARG cc_start: 0.9342 (ptt90) cc_final: 0.8807 (ptm-80) REVERT: R 235 LYS cc_start: 0.9156 (mttt) cc_final: 0.8799 (mmtt) REVERT: S 83 TRP cc_start: 0.8991 (m-10) cc_final: 0.8328 (m100) REVERT: S 86 MET cc_start: 0.8876 (tpp) cc_final: 0.8608 (ttp) REVERT: S 101 ASN cc_start: 0.8777 (m110) cc_final: 0.8550 (m110) REVERT: S 112 GLU cc_start: 0.8833 (tp30) cc_final: 0.8584 (tp30) REVERT: S 155 LEU cc_start: 0.9686 (tp) cc_final: 0.9475 (tp) REVERT: S 167 GLN cc_start: 0.9039 (mt0) cc_final: 0.8763 (mp10) REVERT: S 184 GLU cc_start: 0.9152 (tt0) cc_final: 0.8902 (pt0) REVERT: S 187 ARG cc_start: 0.9347 (ptt90) cc_final: 0.8819 (ptm-80) REVERT: S 235 LYS cc_start: 0.9175 (mttt) cc_final: 0.8814 (mmtt) REVERT: T 83 TRP cc_start: 0.9037 (m-10) cc_final: 0.8340 (m100) REVERT: T 86 MET cc_start: 0.8901 (tpp) cc_final: 0.8589 (ttp) REVERT: T 101 ASN cc_start: 0.8779 (m110) cc_final: 0.8546 (m110) REVERT: T 112 GLU cc_start: 0.8909 (tp30) cc_final: 0.8642 (tp30) REVERT: T 167 GLN cc_start: 0.9069 (mt0) cc_final: 0.8771 (mp10) REVERT: T 184 GLU cc_start: 0.9152 (tt0) cc_final: 0.8912 (pt0) REVERT: T 187 ARG cc_start: 0.9358 (ptt90) cc_final: 0.8831 (ptm-80) REVERT: T 235 LYS cc_start: 0.9176 (mttt) cc_final: 0.8809 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1616 average time/residue: 0.2648 time to fit residues: 665.2653 Evaluate side-chains 1286 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1286 time to evaluate : 1.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 336 optimal weight: 30.0000 chunk 318 optimal weight: 1.9990 chunk 254 optimal weight: 0.9990 chunk 164 optimal weight: 3.9990 chunk 353 optimal weight: 0.0570 chunk 222 optimal weight: 7.9990 chunk 308 optimal weight: 8.9990 chunk 397 optimal weight: 0.9980 chunk 402 optimal weight: 5.9990 chunk 268 optimal weight: 4.9990 chunk 22 optimal weight: 6.9990 overall best weight: 1.6104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 77 GLN B 258 GLN C 77 GLN C 258 GLN D 77 GLN D 258 GLN M 177 HIS N 177 HIS O 177 HIS P 177 HIS Q 177 HIS R 177 HIS S 177 HIS T 177 HIS Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4068 r_free = 0.4068 target = 0.107756 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.076966 restraints weight = 100221.456| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.079461 restraints weight = 73008.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3655 r_free = 0.3655 target = 0.081399 restraints weight = 58848.086| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.082814 restraints weight = 50129.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3693 r_free = 0.3693 target = 0.083635 restraints weight = 44457.421| |-----------------------------------------------------------------------------| r_work (final): 0.3673 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.5326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 38140 Z= 0.137 Angle : 0.697 10.081 51580 Z= 0.327 Chirality : 0.042 0.146 5940 Planarity : 0.004 0.101 6600 Dihedral : 10.160 121.707 5380 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 16.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.25 % Favored : 96.75 % Rotamer: Outliers : 0.08 % Allowed : 1.62 % Favored : 98.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.34 (0.13), residues: 4620 helix: 0.71 (0.09), residues: 2780 sheet: -0.98 (0.18), residues: 680 loop : 0.21 (0.23), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG N 275 TYR 0.013 0.002 TYR H 292 PHE 0.021 0.002 PHE E 141 TRP 0.031 0.001 TRP J 83 HIS 0.005 0.001 HIS E 272 Details of bonding type rmsd covalent geometry : bond 0.00299 (38140) covalent geometry : angle 0.69712 (51580) hydrogen bonds : bond 0.02906 ( 2120) hydrogen bonds : angle 4.31475 ( 6240) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1612 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1609 time to evaluate : 1.592 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 108 GLU cc_start: 0.8827 (tp30) cc_final: 0.8361 (tp30) REVERT: A 134 GLU cc_start: 0.8881 (pt0) cc_final: 0.8465 (pt0) REVERT: A 136 LEU cc_start: 0.9638 (mt) cc_final: 0.9438 (mt) REVERT: A 147 ASP cc_start: 0.8601 (p0) cc_final: 0.8343 (p0) REVERT: A 167 GLN cc_start: 0.8959 (mt0) cc_final: 0.8576 (tt0) REVERT: A 183 LEU cc_start: 0.9677 (tp) cc_final: 0.9418 (pp) REVERT: A 184 GLU cc_start: 0.9143 (tt0) cc_final: 0.8700 (pt0) REVERT: A 186 LEU cc_start: 0.9704 (mp) cc_final: 0.9494 (mp) REVERT: A 187 ARG cc_start: 0.9281 (ptt90) cc_final: 0.8586 (ptm-80) REVERT: A 190 GLN cc_start: 0.9360 (pp30) cc_final: 0.9148 (pp30) REVERT: A 191 GLU cc_start: 0.9163 (tt0) cc_final: 0.8658 (pt0) REVERT: A 218 PHE cc_start: 0.5273 (m-80) cc_final: 0.3795 (m-80) REVERT: A 240 LYS cc_start: 0.9673 (tppp) cc_final: 0.9418 (tptp) REVERT: A 258 GLN cc_start: 0.9201 (tt0) cc_final: 0.8956 (pt0) REVERT: A 262 GLN cc_start: 0.9432 (mm110) cc_final: 0.9195 (mm110) REVERT: A 270 LEU cc_start: 0.9751 (tp) cc_final: 0.9496 (mp) REVERT: B 77 GLN cc_start: 0.8830 (OUTLIER) cc_final: 0.7868 (pp30) REVERT: B 83 TRP cc_start: 0.9070 (m-10) cc_final: 0.8618 (m100) REVERT: B 101 ASN cc_start: 0.8934 (m110) cc_final: 0.8720 (m110) REVERT: B 155 LEU cc_start: 0.9668 (tp) cc_final: 0.9456 (tp) REVERT: B 167 GLN cc_start: 0.9049 (mt0) cc_final: 0.8656 (tt0) REVERT: B 173 ASP cc_start: 0.8621 (t0) cc_final: 0.8400 (t0) REVERT: B 183 LEU cc_start: 0.9662 (tp) cc_final: 0.9410 (pp) REVERT: B 184 GLU cc_start: 0.9144 (pt0) cc_final: 0.8899 (pt0) REVERT: B 187 ARG cc_start: 0.9235 (ptt90) cc_final: 0.8504 (ptm-80) REVERT: B 188 LEU cc_start: 0.9429 (mt) cc_final: 0.9188 (pp) REVERT: B 190 GLN cc_start: 0.9421 (pp30) cc_final: 0.9138 (pp30) REVERT: B 191 GLU cc_start: 0.9274 (tt0) cc_final: 0.8754 (pt0) REVERT: B 218 PHE cc_start: 0.5178 (m-80) cc_final: 0.3690 (m-80) REVERT: B 270 LEU cc_start: 0.9777 (tp) cc_final: 0.9495 (mt) REVERT: C 77 GLN cc_start: 0.8808 (OUTLIER) cc_final: 0.7859 (pp30) REVERT: C 83 TRP cc_start: 0.9099 (m-10) cc_final: 0.8645 (m100) REVERT: C 155 LEU cc_start: 0.9690 (tp) cc_final: 0.9465 (tp) REVERT: C 167 GLN cc_start: 0.9070 (mt0) cc_final: 0.8682 (tt0) REVERT: C 173 ASP cc_start: 0.8615 (t0) cc_final: 0.8390 (t0) REVERT: C 183 LEU cc_start: 0.9658 (tp) cc_final: 0.9407 (pp) REVERT: C 184 GLU cc_start: 0.9140 (pt0) cc_final: 0.8885 (pt0) REVERT: C 187 ARG cc_start: 0.9249 (ptt90) cc_final: 0.8507 (ptm-80) REVERT: C 188 LEU cc_start: 0.9425 (mt) cc_final: 0.9192 (pp) REVERT: C 190 GLN cc_start: 0.9427 (pp30) cc_final: 0.9154 (pp30) REVERT: C 191 GLU cc_start: 0.9274 (tt0) cc_final: 0.8747 (pt0) REVERT: C 218 PHE cc_start: 0.5208 (m-80) cc_final: 0.3726 (m-80) REVERT: C 270 LEU cc_start: 0.9770 (tp) cc_final: 0.9514 (mt) REVERT: D 77 GLN cc_start: 0.8803 (OUTLIER) cc_final: 0.8097 (pp30) REVERT: D 83 TRP cc_start: 0.8859 (m-10) cc_final: 0.8494 (m100) REVERT: D 101 ASN cc_start: 0.8964 (m110) cc_final: 0.8743 (m110) REVERT: D 108 GLU cc_start: 0.8734 (pt0) cc_final: 0.8524 (pt0) REVERT: D 155 LEU cc_start: 0.9681 (tp) cc_final: 0.9458 (tp) REVERT: D 167 GLN cc_start: 0.9047 (mt0) cc_final: 0.8677 (tt0) REVERT: D 173 ASP cc_start: 0.8597 (t0) cc_final: 0.8388 (t0) REVERT: D 183 LEU cc_start: 0.9652 (tp) cc_final: 0.9410 (pp) REVERT: D 184 GLU cc_start: 0.9154 (pt0) cc_final: 0.8914 (pt0) REVERT: D 187 ARG cc_start: 0.9245 (ptt90) cc_final: 0.8565 (ptm-80) REVERT: D 188 LEU cc_start: 0.9440 (mt) cc_final: 0.9202 (pp) REVERT: D 190 GLN cc_start: 0.9413 (pp30) cc_final: 0.8985 (pp30) REVERT: D 191 GLU cc_start: 0.9280 (tt0) cc_final: 0.8736 (pt0) REVERT: D 195 ILE cc_start: 0.8426 (pt) cc_final: 0.7786 (mm) REVERT: D 218 PHE cc_start: 0.5211 (m-80) cc_final: 0.3700 (m-80) REVERT: D 258 GLN cc_start: 0.9292 (pt0) cc_final: 0.9065 (pt0) REVERT: D 262 GLN cc_start: 0.9272 (mm-40) cc_final: 0.9048 (mm110) REVERT: D 270 LEU cc_start: 0.9763 (tp) cc_final: 0.9487 (mt) REVERT: E 77 GLN cc_start: 0.9373 (tm-30) cc_final: 0.9121 (tm-30) REVERT: E 83 TRP cc_start: 0.9085 (m-10) cc_final: 0.8298 (m100) REVERT: E 86 MET cc_start: 0.8884 (tpp) cc_final: 0.8622 (tpp) REVERT: E 101 ASN cc_start: 0.8946 (m110) cc_final: 0.8689 (m110) REVERT: E 129 CYS cc_start: 0.8831 (t) cc_final: 0.8525 (t) REVERT: E 134 GLU cc_start: 0.8808 (pt0) cc_final: 0.8345 (pt0) REVERT: E 136 LEU cc_start: 0.9672 (mt) cc_final: 0.9450 (mt) REVERT: E 167 GLN cc_start: 0.9028 (mt0) cc_final: 0.8735 (mp10) REVERT: E 173 ASP cc_start: 0.8788 (t0) cc_final: 0.8540 (t0) REVERT: E 183 LEU cc_start: 0.9701 (tp) cc_final: 0.9419 (pp) REVERT: E 184 GLU cc_start: 0.9129 (tt0) cc_final: 0.8639 (pt0) REVERT: E 187 ARG cc_start: 0.9353 (ptt90) cc_final: 0.9086 (ptt90) REVERT: E 190 GLN cc_start: 0.9421 (pp30) cc_final: 0.9184 (pp30) REVERT: E 218 PHE cc_start: 0.5292 (m-80) cc_final: 0.3822 (m-80) REVERT: E 258 GLN cc_start: 0.9308 (pt0) cc_final: 0.9107 (pt0) REVERT: E 270 LEU cc_start: 0.9794 (tp) cc_final: 0.9521 (mm) REVERT: E 271 ASN cc_start: 0.9190 (t0) cc_final: 0.8828 (t0) REVERT: F 77 GLN cc_start: 0.9375 (tm-30) cc_final: 0.9121 (tm-30) REVERT: F 83 TRP cc_start: 0.9097 (m-10) cc_final: 0.8274 (m100) REVERT: F 86 MET cc_start: 0.8887 (tpp) cc_final: 0.8611 (tpp) REVERT: F 101 ASN cc_start: 0.8985 (m-40) cc_final: 0.8720 (m110) REVERT: F 112 GLU cc_start: 0.8800 (tp30) cc_final: 0.8583 (tp30) REVERT: F 134 GLU cc_start: 0.8734 (pt0) cc_final: 0.8479 (pt0) REVERT: F 167 GLN cc_start: 0.8996 (mt0) cc_final: 0.8726 (mp10) REVERT: F 173 ASP cc_start: 0.8792 (t0) cc_final: 0.8509 (t0) REVERT: F 183 LEU cc_start: 0.9704 (tp) cc_final: 0.9462 (tt) REVERT: F 184 GLU cc_start: 0.9052 (tt0) cc_final: 0.8673 (pt0) REVERT: F 187 ARG cc_start: 0.9318 (ptt90) cc_final: 0.8840 (ptt90) REVERT: F 188 LEU cc_start: 0.9439 (mt) cc_final: 0.8724 (mt) REVERT: F 191 GLU cc_start: 0.9316 (tt0) cc_final: 0.8997 (pt0) REVERT: F 200 MET cc_start: 0.8896 (mmm) cc_final: 0.8673 (mmm) REVERT: F 218 PHE cc_start: 0.5301 (m-80) cc_final: 0.4802 (m-80) REVERT: F 221 LEU cc_start: 0.8551 (tp) cc_final: 0.8196 (tp) REVERT: F 252 LYS cc_start: 0.8717 (tptt) cc_final: 0.8506 (tptt) REVERT: F 256 LEU cc_start: 0.9322 (mm) cc_final: 0.9069 (mm) REVERT: F 270 LEU cc_start: 0.9785 (tp) cc_final: 0.9523 (mp) REVERT: G 76 THR cc_start: 0.8522 (p) cc_final: 0.8001 (p) REVERT: G 77 GLN cc_start: 0.9319 (tm-30) cc_final: 0.8639 (tm-30) REVERT: G 83 TRP cc_start: 0.9073 (m-10) cc_final: 0.8258 (m100) REVERT: G 86 MET cc_start: 0.8834 (tpp) cc_final: 0.8562 (tpp) REVERT: G 101 ASN cc_start: 0.8920 (m110) cc_final: 0.8682 (m110) REVERT: G 112 GLU cc_start: 0.8810 (tp30) cc_final: 0.8588 (tp30) REVERT: G 134 GLU cc_start: 0.8689 (pt0) cc_final: 0.8240 (pt0) REVERT: G 136 LEU cc_start: 0.9657 (mt) cc_final: 0.9437 (mt) REVERT: G 155 LEU cc_start: 0.9703 (tp) cc_final: 0.9488 (tp) REVERT: G 167 GLN cc_start: 0.9016 (mt0) cc_final: 0.8756 (mp10) REVERT: G 173 ASP cc_start: 0.8911 (t0) cc_final: 0.8531 (t0) REVERT: G 183 LEU cc_start: 0.9699 (tp) cc_final: 0.9465 (tt) REVERT: G 184 GLU cc_start: 0.9048 (tt0) cc_final: 0.8673 (pt0) REVERT: G 187 ARG cc_start: 0.9347 (ptt90) cc_final: 0.8926 (ptt90) REVERT: G 188 LEU cc_start: 0.9431 (mt) cc_final: 0.9096 (mt) REVERT: G 190 GLN cc_start: 0.9344 (pp30) cc_final: 0.9094 (pp30) REVERT: G 191 GLU cc_start: 0.9149 (mt-10) cc_final: 0.8632 (mt-10) REVERT: G 200 MET cc_start: 0.9008 (mmm) cc_final: 0.8781 (mmm) REVERT: G 218 PHE cc_start: 0.5221 (m-80) cc_final: 0.4757 (m-80) REVERT: G 221 LEU cc_start: 0.8527 (tp) cc_final: 0.8285 (tp) REVERT: G 235 LYS cc_start: 0.9215 (mttt) cc_final: 0.8908 (ptmt) REVERT: G 270 LEU cc_start: 0.9777 (tp) cc_final: 0.9518 (mp) REVERT: H 77 GLN cc_start: 0.9379 (tm-30) cc_final: 0.9128 (tm-30) REVERT: H 83 TRP cc_start: 0.9083 (m-10) cc_final: 0.8269 (m100) REVERT: H 86 MET cc_start: 0.8875 (tpp) cc_final: 0.8617 (tpp) REVERT: H 101 ASN cc_start: 0.8897 (m110) cc_final: 0.8657 (m110) REVERT: H 112 GLU cc_start: 0.8781 (tp30) cc_final: 0.8558 (tp30) REVERT: H 134 GLU cc_start: 0.8717 (pt0) cc_final: 0.8459 (pt0) REVERT: H 167 GLN cc_start: 0.9020 (mt0) cc_final: 0.8733 (mp10) REVERT: H 173 ASP cc_start: 0.8886 (t0) cc_final: 0.8610 (t0) REVERT: H 184 GLU cc_start: 0.9033 (tt0) cc_final: 0.8699 (pt0) REVERT: H 187 ARG cc_start: 0.9338 (ptt90) cc_final: 0.8748 (ptt90) REVERT: I 76 THR cc_start: 0.8528 (p) cc_final: 0.7927 (t) REVERT: I 83 TRP cc_start: 0.9105 (m-10) cc_final: 0.8450 (m100) REVERT: I 101 ASN cc_start: 0.8755 (m110) cc_final: 0.8526 (m110) REVERT: I 108 GLU cc_start: 0.8833 (mt-10) cc_final: 0.8493 (mt-10) REVERT: I 112 GLU cc_start: 0.8942 (tp30) cc_final: 0.8715 (tp30) REVERT: I 145 MET cc_start: 0.8707 (mpp) cc_final: 0.7580 (mpp) REVERT: I 155 LEU cc_start: 0.9704 (tp) cc_final: 0.9492 (tp) REVERT: I 173 ASP cc_start: 0.8579 (t0) cc_final: 0.8303 (t0) REVERT: I 183 LEU cc_start: 0.9675 (tp) cc_final: 0.9376 (pp) REVERT: I 184 GLU cc_start: 0.9209 (pt0) cc_final: 0.8889 (pt0) REVERT: I 187 ARG cc_start: 0.9305 (ptt90) cc_final: 0.8618 (ptm-80) REVERT: I 191 GLU cc_start: 0.9245 (tt0) cc_final: 0.8786 (pt0) REVERT: I 218 PHE cc_start: 0.5364 (m-80) cc_final: 0.3958 (m-80) REVERT: I 224 ARG cc_start: 0.8215 (mpt-90) cc_final: 0.7975 (mmt90) REVERT: I 258 GLN cc_start: 0.9279 (tt0) cc_final: 0.8982 (mt0) REVERT: I 270 LEU cc_start: 0.9770 (tp) cc_final: 0.9495 (mp) REVERT: I 271 ASN cc_start: 0.9538 (t0) cc_final: 0.9119 (p0) REVERT: I 284 LYS cc_start: 0.8324 (mppt) cc_final: 0.8100 (mmtm) REVERT: J 83 TRP cc_start: 0.8744 (m100) cc_final: 0.8161 (m100) REVERT: J 101 ASN cc_start: 0.8709 (m110) cc_final: 0.8449 (m110) REVERT: J 108 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8019 (mt-10) REVERT: J 136 LEU cc_start: 0.9770 (mt) cc_final: 0.9421 (mt) REVERT: J 143 LEU cc_start: 0.8850 (mt) cc_final: 0.8586 (mm) REVERT: J 167 GLN cc_start: 0.9117 (mt0) cc_final: 0.8906 (tt0) REVERT: J 173 ASP cc_start: 0.8709 (t0) cc_final: 0.8399 (t0) REVERT: J 184 GLU cc_start: 0.9090 (tt0) cc_final: 0.8818 (pt0) REVERT: J 187 ARG cc_start: 0.9198 (ptt90) cc_final: 0.8551 (ptm-80) REVERT: J 191 GLU cc_start: 0.9184 (tt0) cc_final: 0.8693 (pt0) REVERT: J 235 LYS cc_start: 0.9241 (mttt) cc_final: 0.8775 (mmtt) REVERT: J 262 GLN cc_start: 0.9377 (mm110) cc_final: 0.9167 (mm110) REVERT: K 77 GLN cc_start: 0.9304 (tm-30) cc_final: 0.9028 (tm-30) REVERT: K 83 TRP cc_start: 0.8992 (m-10) cc_final: 0.8169 (m100) REVERT: K 101 ASN cc_start: 0.8757 (m110) cc_final: 0.8494 (m110) REVERT: K 108 GLU cc_start: 0.8840 (mt-10) cc_final: 0.8510 (mt-10) REVERT: K 145 MET cc_start: 0.8726 (mpp) cc_final: 0.7596 (mpp) REVERT: K 155 LEU cc_start: 0.9701 (tp) cc_final: 0.9487 (tp) REVERT: K 173 ASP cc_start: 0.8757 (t0) cc_final: 0.8454 (t0) REVERT: K 183 LEU cc_start: 0.9677 (tp) cc_final: 0.9368 (pp) REVERT: K 184 GLU cc_start: 0.9123 (pt0) cc_final: 0.8913 (pt0) REVERT: K 186 LEU cc_start: 0.9691 (mp) cc_final: 0.9478 (mp) REVERT: K 187 ARG cc_start: 0.9258 (ptt90) cc_final: 0.8601 (ptm-80) REVERT: K 191 GLU cc_start: 0.9281 (tt0) cc_final: 0.8805 (pt0) REVERT: K 218 PHE cc_start: 0.5362 (m-80) cc_final: 0.3965 (m-80) REVERT: K 258 GLN cc_start: 0.9288 (tt0) cc_final: 0.9003 (mt0) REVERT: K 262 GLN cc_start: 0.9403 (mm110) cc_final: 0.9183 (mm110) REVERT: K 270 LEU cc_start: 0.9775 (tp) cc_final: 0.9518 (mp) REVERT: K 284 LYS cc_start: 0.8319 (mppt) cc_final: 0.8111 (mmtm) REVERT: L 83 TRP cc_start: 0.9081 (m-10) cc_final: 0.8448 (m100) REVERT: L 101 ASN cc_start: 0.8724 (m110) cc_final: 0.8490 (m110) REVERT: L 108 GLU cc_start: 0.8813 (mt-10) cc_final: 0.8323 (mt-10) REVERT: L 112 GLU cc_start: 0.8934 (tp30) cc_final: 0.8710 (tp30) REVERT: L 145 MET cc_start: 0.8716 (mpp) cc_final: 0.7613 (mpp) REVERT: L 155 LEU cc_start: 0.9699 (tp) cc_final: 0.9486 (tp) REVERT: L 173 ASP cc_start: 0.8822 (t0) cc_final: 0.8567 (t0) REVERT: L 183 LEU cc_start: 0.9676 (tp) cc_final: 0.9366 (pp) REVERT: L 184 GLU cc_start: 0.9209 (pt0) cc_final: 0.8884 (pt0) REVERT: L 187 ARG cc_start: 0.9291 (ptt90) cc_final: 0.8600 (ptm-80) REVERT: L 191 GLU cc_start: 0.9222 (tt0) cc_final: 0.8781 (pt0) REVERT: L 218 PHE cc_start: 0.5323 (m-80) cc_final: 0.3920 (m-80) REVERT: L 258 GLN cc_start: 0.9312 (pt0) cc_final: 0.9070 (pt0) REVERT: L 262 GLN cc_start: 0.9357 (mm110) cc_final: 0.9141 (mm110) REVERT: L 270 LEU cc_start: 0.9760 (tp) cc_final: 0.9489 (mp) REVERT: L 271 ASN cc_start: 0.9527 (t0) cc_final: 0.9147 (p0) REVERT: M 83 TRP cc_start: 0.9064 (m-10) cc_final: 0.8657 (m100) REVERT: M 101 ASN cc_start: 0.8907 (m110) cc_final: 0.8678 (m110) REVERT: M 112 GLU cc_start: 0.8807 (tp30) cc_final: 0.8575 (tp30) REVERT: M 143 LEU cc_start: 0.9179 (mt) cc_final: 0.8966 (mt) REVERT: M 155 LEU cc_start: 0.9641 (tp) cc_final: 0.9426 (tp) REVERT: M 163 LEU cc_start: 0.8949 (tp) cc_final: 0.8716 (tp) REVERT: M 167 GLN cc_start: 0.9056 (mt0) cc_final: 0.8738 (mp10) REVERT: M 173 ASP cc_start: 0.8778 (t0) cc_final: 0.8492 (t0) REVERT: M 184 GLU cc_start: 0.9014 (tt0) cc_final: 0.8790 (pt0) REVERT: M 187 ARG cc_start: 0.9298 (ptt90) cc_final: 0.8369 (ptm-80) REVERT: M 188 LEU cc_start: 0.9415 (mt) cc_final: 0.9042 (mt) REVERT: M 191 GLU cc_start: 0.9301 (tt0) cc_final: 0.8722 (pt0) REVERT: M 195 ILE cc_start: 0.8274 (pt) cc_final: 0.8053 (pt) REVERT: M 224 ARG cc_start: 0.8409 (mpt-90) cc_final: 0.7909 (mmt90) REVERT: M 270 LEU cc_start: 0.9803 (tp) cc_final: 0.9560 (mp) REVERT: N 83 TRP cc_start: 0.9087 (m-10) cc_final: 0.8564 (m100) REVERT: N 112 GLU cc_start: 0.8828 (tp30) cc_final: 0.8604 (tp30) REVERT: N 143 LEU cc_start: 0.9213 (mt) cc_final: 0.9000 (mt) REVERT: N 155 LEU cc_start: 0.9664 (tp) cc_final: 0.9459 (tp) REVERT: N 167 GLN cc_start: 0.9096 (mt0) cc_final: 0.8775 (mp10) REVERT: N 173 ASP cc_start: 0.8786 (t0) cc_final: 0.8500 (t0) REVERT: N 183 LEU cc_start: 0.9668 (tp) cc_final: 0.9443 (tt) REVERT: N 184 GLU cc_start: 0.8996 (tt0) cc_final: 0.8734 (pt0) REVERT: N 187 ARG cc_start: 0.9294 (ptt90) cc_final: 0.8471 (ptm-80) REVERT: N 188 LEU cc_start: 0.9434 (mt) cc_final: 0.9042 (mt) REVERT: N 191 GLU cc_start: 0.9298 (tt0) cc_final: 0.8746 (pt0) REVERT: N 218 PHE cc_start: 0.5148 (m-80) cc_final: 0.4791 (m-80) REVERT: N 221 LEU cc_start: 0.8664 (tp) cc_final: 0.8017 (tp) REVERT: N 224 ARG cc_start: 0.8384 (mpt-90) cc_final: 0.8026 (mmt90) REVERT: N 270 LEU cc_start: 0.9774 (tp) cc_final: 0.9509 (mm) REVERT: N 271 ASN cc_start: 0.9182 (t0) cc_final: 0.8857 (t0) REVERT: O 83 TRP cc_start: 0.9109 (m-10) cc_final: 0.8588 (m100) REVERT: O 112 GLU cc_start: 0.8819 (tp30) cc_final: 0.8597 (tp30) REVERT: O 143 LEU cc_start: 0.9184 (mt) cc_final: 0.8966 (mt) REVERT: O 155 LEU cc_start: 0.9665 (tp) cc_final: 0.9461 (tp) REVERT: O 167 GLN cc_start: 0.9089 (mt0) cc_final: 0.8771 (mp10) REVERT: O 173 ASP cc_start: 0.8848 (t0) cc_final: 0.8573 (t0) REVERT: O 183 LEU cc_start: 0.9668 (tp) cc_final: 0.9444 (tt) REVERT: O 184 GLU cc_start: 0.8992 (tt0) cc_final: 0.8736 (pt0) REVERT: O 187 ARG cc_start: 0.9285 (ptt90) cc_final: 0.8463 (ptm-80) REVERT: O 188 LEU cc_start: 0.9433 (mt) cc_final: 0.9036 (mt) REVERT: O 191 GLU cc_start: 0.9286 (tt0) cc_final: 0.8735 (pt0) REVERT: O 200 MET cc_start: 0.8951 (mmm) cc_final: 0.8743 (mmm) REVERT: O 218 PHE cc_start: 0.5115 (m-80) cc_final: 0.4780 (m-80) REVERT: O 221 LEU cc_start: 0.8646 (tp) cc_final: 0.8000 (tp) REVERT: O 224 ARG cc_start: 0.8342 (mpt-90) cc_final: 0.8023 (mmt90) REVERT: O 270 LEU cc_start: 0.9802 (tp) cc_final: 0.9529 (mp) REVERT: P 83 TRP cc_start: 0.9115 (m-10) cc_final: 0.8599 (m100) REVERT: P 101 ASN cc_start: 0.8959 (m110) cc_final: 0.8757 (m110) REVERT: P 112 GLU cc_start: 0.8790 (tp30) cc_final: 0.8581 (tp30) REVERT: P 143 LEU cc_start: 0.9211 (mt) cc_final: 0.8985 (mt) REVERT: P 155 LEU cc_start: 0.9649 (tp) cc_final: 0.9432 (tp) REVERT: P 167 GLN cc_start: 0.9100 (mt0) cc_final: 0.8774 (mp10) REVERT: P 173 ASP cc_start: 0.8871 (t0) cc_final: 0.8585 (t0) REVERT: P 183 LEU cc_start: 0.9664 (tp) cc_final: 0.9451 (tt) REVERT: P 184 GLU cc_start: 0.8983 (tt0) cc_final: 0.8734 (pt0) REVERT: P 187 ARG cc_start: 0.9301 (ptt90) cc_final: 0.8477 (ptm-80) REVERT: P 188 LEU cc_start: 0.9440 (mt) cc_final: 0.9057 (mt) REVERT: P 191 GLU cc_start: 0.9307 (tt0) cc_final: 0.8754 (pt0) REVERT: P 200 MET cc_start: 0.8927 (mmm) cc_final: 0.8714 (mmm) REVERT: P 218 PHE cc_start: 0.5165 (m-80) cc_final: 0.4811 (m-80) REVERT: P 221 LEU cc_start: 0.8665 (tp) cc_final: 0.8030 (tp) REVERT: P 224 ARG cc_start: 0.8412 (mpt-90) cc_final: 0.8036 (mmt90) REVERT: P 270 LEU cc_start: 0.9804 (tp) cc_final: 0.9537 (mp) REVERT: Q 77 GLN cc_start: 0.9368 (tm-30) cc_final: 0.9097 (tm-30) REVERT: Q 101 ASN cc_start: 0.8946 (m-40) cc_final: 0.8668 (m110) REVERT: Q 108 GLU cc_start: 0.8817 (mt-10) cc_final: 0.8237 (mt-10) REVERT: Q 129 CYS cc_start: 0.8759 (t) cc_final: 0.8474 (t) REVERT: Q 134 GLU cc_start: 0.8755 (pt0) cc_final: 0.8300 (pt0) REVERT: Q 163 LEU cc_start: 0.9067 (tp) cc_final: 0.8824 (tp) REVERT: Q 167 GLN cc_start: 0.9073 (mt0) cc_final: 0.8822 (mp10) REVERT: Q 173 ASP cc_start: 0.8591 (t0) cc_final: 0.8274 (t0) REVERT: Q 184 GLU cc_start: 0.9069 (tt0) cc_final: 0.8760 (pt0) REVERT: Q 187 ARG cc_start: 0.9247 (ptt90) cc_final: 0.8921 (ptt180) REVERT: Q 195 ILE cc_start: 0.8308 (pt) cc_final: 0.8079 (pt) REVERT: Q 262 GLN cc_start: 0.9357 (mm-40) cc_final: 0.9091 (mm110) REVERT: Q 270 LEU cc_start: 0.9817 (tp) cc_final: 0.9531 (mm) REVERT: R 77 GLN cc_start: 0.9349 (tm-30) cc_final: 0.9106 (tm-30) REVERT: R 101 ASN cc_start: 0.8897 (m-40) cc_final: 0.8626 (m110) REVERT: R 108 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8089 (mt-10) REVERT: R 112 GLU cc_start: 0.8935 (tp30) cc_final: 0.8694 (tp30) REVERT: R 136 LEU cc_start: 0.9722 (mt) cc_final: 0.9377 (mt) REVERT: R 167 GLN cc_start: 0.9062 (mt0) cc_final: 0.8758 (mp10) REVERT: R 184 GLU cc_start: 0.9152 (tt0) cc_final: 0.8838 (pt0) REVERT: R 187 ARG cc_start: 0.9379 (ptt90) cc_final: 0.9034 (ptt90) REVERT: R 191 GLU cc_start: 0.9268 (mt-10) cc_final: 0.8914 (mt-10) REVERT: R 195 ILE cc_start: 0.8463 (pt) cc_final: 0.8232 (pt) REVERT: S 77 GLN cc_start: 0.9343 (tm-30) cc_final: 0.9100 (tm-30) REVERT: S 101 ASN cc_start: 0.8829 (m110) cc_final: 0.8611 (m110) REVERT: S 108 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8008 (mt-10) REVERT: S 112 GLU cc_start: 0.8896 (tp30) cc_final: 0.8650 (tp30) REVERT: S 136 LEU cc_start: 0.9728 (mt) cc_final: 0.9384 (mt) REVERT: S 167 GLN cc_start: 0.9068 (mt0) cc_final: 0.8764 (mp10) REVERT: S 184 GLU cc_start: 0.9146 (tt0) cc_final: 0.8839 (pt0) REVERT: S 187 ARG cc_start: 0.9380 (ptt90) cc_final: 0.9028 (ptt90) REVERT: S 191 GLU cc_start: 0.9262 (mt-10) cc_final: 0.8910 (mt-10) REVERT: S 195 ILE cc_start: 0.8458 (pt) cc_final: 0.8244 (pt) REVERT: T 77 GLN cc_start: 0.9356 (tm-30) cc_final: 0.9115 (tm-30) REVERT: T 101 ASN cc_start: 0.8797 (m110) cc_final: 0.8573 (m110) REVERT: T 108 GLU cc_start: 0.8691 (mt-10) cc_final: 0.7999 (mt-10) REVERT: T 112 GLU cc_start: 0.8915 (tp30) cc_final: 0.8669 (tp30) REVERT: T 136 LEU cc_start: 0.9722 (mt) cc_final: 0.9364 (mt) REVERT: T 167 GLN cc_start: 0.9073 (mt0) cc_final: 0.8768 (mp10) REVERT: T 184 GLU cc_start: 0.9157 (tt0) cc_final: 0.8848 (pt0) REVERT: T 187 ARG cc_start: 0.9376 (ptt90) cc_final: 0.9023 (ptt90) REVERT: T 191 GLU cc_start: 0.9260 (mt-10) cc_final: 0.8909 (mt-10) REVERT: T 195 ILE cc_start: 0.8472 (pt) cc_final: 0.8241 (pt) outliers start: 3 outliers final: 0 residues processed: 1612 average time/residue: 0.2685 time to fit residues: 675.4099 Evaluate side-chains 1313 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1310 time to evaluate : 1.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 339 optimal weight: 4.9990 chunk 170 optimal weight: 4.9990 chunk 254 optimal weight: 0.9980 chunk 348 optimal weight: 6.9990 chunk 309 optimal weight: 9.9990 chunk 306 optimal weight: 4.9990 chunk 423 optimal weight: 0.9980 chunk 403 optimal weight: 4.9990 chunk 10 optimal weight: 0.9990 chunk 31 optimal weight: 1.9990 chunk 242 optimal weight: 6.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 258 GLN O 258 GLN P 258 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.105253 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3539 r_free = 0.3539 target = 0.074526 restraints weight = 105208.024| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3579 r_free = 0.3579 target = 0.076884 restraints weight = 78329.212| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.078719 restraints weight = 64049.787| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.080102 restraints weight = 55114.587| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3652 r_free = 0.3652 target = 0.081097 restraints weight = 49135.567| |-----------------------------------------------------------------------------| r_work (final): 0.3653 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.5646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 38140 Z= 0.145 Angle : 0.696 9.550 51580 Z= 0.327 Chirality : 0.042 0.164 5940 Planarity : 0.005 0.099 6600 Dihedral : 10.077 129.937 5380 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 16.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 0.08 % Allowed : 2.10 % Favored : 97.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.51 (0.13), residues: 4620 helix: 0.82 (0.09), residues: 2780 sheet: -0.94 (0.18), residues: 660 loop : 0.35 (0.23), residues: 1180 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG E 275 TYR 0.011 0.002 TYR H 292 PHE 0.015 0.002 PHE S 88 TRP 0.021 0.001 TRP J 83 HIS 0.005 0.001 HIS D 272 Details of bonding type rmsd covalent geometry : bond 0.00312 (38140) covalent geometry : angle 0.69583 (51580) hydrogen bonds : bond 0.02904 ( 2120) hydrogen bonds : angle 4.32151 ( 6240) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1543 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1540 time to evaluate : 1.532 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 83 TRP cc_start: 0.8699 (m-10) cc_final: 0.8251 (m-10) REVERT: A 108 GLU cc_start: 0.8760 (tp30) cc_final: 0.8364 (tp30) REVERT: A 134 GLU cc_start: 0.8890 (pt0) cc_final: 0.8471 (pt0) REVERT: A 136 LEU cc_start: 0.9636 (mt) cc_final: 0.9417 (mt) REVERT: A 155 LEU cc_start: 0.9686 (tp) cc_final: 0.9483 (tp) REVERT: A 167 GLN cc_start: 0.8988 (mt0) cc_final: 0.8676 (tt0) REVERT: A 183 LEU cc_start: 0.9673 (tp) cc_final: 0.9381 (pp) REVERT: A 184 GLU cc_start: 0.9155 (tt0) cc_final: 0.8665 (pt0) REVERT: A 186 LEU cc_start: 0.9713 (mp) cc_final: 0.9494 (mp) REVERT: A 187 ARG cc_start: 0.9278 (ptt90) cc_final: 0.9045 (ptt90) REVERT: A 191 GLU cc_start: 0.9173 (tt0) cc_final: 0.8674 (pt0) REVERT: A 218 PHE cc_start: 0.5371 (m-80) cc_final: 0.3902 (m-80) REVERT: A 240 LYS cc_start: 0.9713 (tppp) cc_final: 0.9415 (tptp) REVERT: A 258 GLN cc_start: 0.9219 (tt0) cc_final: 0.8884 (mt0) REVERT: A 262 GLN cc_start: 0.9448 (mm110) cc_final: 0.9226 (mm110) REVERT: A 270 LEU cc_start: 0.9779 (tp) cc_final: 0.9489 (mp) REVERT: B 83 TRP cc_start: 0.9127 (m-10) cc_final: 0.8116 (m100) REVERT: B 101 ASN cc_start: 0.9002 (m110) cc_final: 0.8743 (m110) REVERT: B 134 GLU cc_start: 0.8748 (pt0) cc_final: 0.8528 (pt0) REVERT: B 167 GLN cc_start: 0.9021 (mt0) cc_final: 0.8660 (tt0) REVERT: B 173 ASP cc_start: 0.8782 (t0) cc_final: 0.8556 (t0) REVERT: B 183 LEU cc_start: 0.9638 (tp) cc_final: 0.9364 (pp) REVERT: B 184 GLU cc_start: 0.9135 (pt0) cc_final: 0.8866 (pt0) REVERT: B 187 ARG cc_start: 0.9279 (ptt90) cc_final: 0.8622 (ptm-80) REVERT: B 190 GLN cc_start: 0.9425 (pp30) cc_final: 0.9187 (pp30) REVERT: B 191 GLU cc_start: 0.9290 (tt0) cc_final: 0.8801 (pt0) REVERT: B 218 PHE cc_start: 0.5221 (m-80) cc_final: 0.3727 (m-80) REVERT: B 262 GLN cc_start: 0.9272 (mm-40) cc_final: 0.9070 (mm110) REVERT: B 270 LEU cc_start: 0.9797 (tp) cc_final: 0.9512 (mt) REVERT: C 83 TRP cc_start: 0.9139 (m-10) cc_final: 0.8753 (m100) REVERT: C 86 MET cc_start: 0.9074 (ttp) cc_final: 0.8773 (ttp) REVERT: C 123 ILE cc_start: 0.9420 (pt) cc_final: 0.9096 (pt) REVERT: C 134 GLU cc_start: 0.8731 (pt0) cc_final: 0.8505 (pt0) REVERT: C 167 GLN cc_start: 0.9035 (mt0) cc_final: 0.8690 (tt0) REVERT: C 183 LEU cc_start: 0.9637 (tp) cc_final: 0.9364 (pp) REVERT: C 184 GLU cc_start: 0.9134 (pt0) cc_final: 0.8867 (pt0) REVERT: C 187 ARG cc_start: 0.9283 (ptt90) cc_final: 0.8622 (ptm-80) REVERT: C 188 LEU cc_start: 0.9442 (mt) cc_final: 0.9241 (pp) REVERT: C 190 GLN cc_start: 0.9440 (pp30) cc_final: 0.9203 (pp30) REVERT: C 191 GLU cc_start: 0.9269 (tt0) cc_final: 0.8786 (pt0) REVERT: C 218 PHE cc_start: 0.5174 (m-80) cc_final: 0.3709 (m-80) REVERT: C 240 LYS cc_start: 0.9686 (tmtt) cc_final: 0.9486 (tptp) REVERT: C 262 GLN cc_start: 0.9287 (mm-40) cc_final: 0.9081 (mm110) REVERT: C 270 LEU cc_start: 0.9776 (tp) cc_final: 0.9496 (mp) REVERT: D 83 TRP cc_start: 0.8980 (m-10) cc_final: 0.8613 (m100) REVERT: D 134 GLU cc_start: 0.8787 (pt0) cc_final: 0.8566 (pt0) REVERT: D 167 GLN cc_start: 0.9041 (mt0) cc_final: 0.8675 (tt0) REVERT: D 183 LEU cc_start: 0.9639 (tp) cc_final: 0.9358 (pp) REVERT: D 184 GLU cc_start: 0.9157 (pt0) cc_final: 0.8891 (pt0) REVERT: D 187 ARG cc_start: 0.9263 (ptt90) cc_final: 0.8711 (ptm-80) REVERT: D 188 LEU cc_start: 0.9439 (mt) cc_final: 0.9182 (pp) REVERT: D 191 GLU cc_start: 0.9315 (tt0) cc_final: 0.8770 (pt0) REVERT: D 218 PHE cc_start: 0.5247 (m-80) cc_final: 0.3676 (m-80) REVERT: D 258 GLN cc_start: 0.9382 (pt0) cc_final: 0.9153 (pt0) REVERT: D 262 GLN cc_start: 0.9288 (mm-40) cc_final: 0.9079 (mm110) REVERT: D 270 LEU cc_start: 0.9767 (tp) cc_final: 0.9494 (mp) REVERT: E 80 LYS cc_start: 0.8898 (mppt) cc_final: 0.8552 (mmtp) REVERT: E 86 MET cc_start: 0.8922 (tpp) cc_final: 0.8710 (tpp) REVERT: E 101 ASN cc_start: 0.8960 (m110) cc_final: 0.8698 (m110) REVERT: E 136 LEU cc_start: 0.9666 (mt) cc_final: 0.9435 (mt) REVERT: E 167 GLN cc_start: 0.8997 (mt0) cc_final: 0.8706 (mp10) REVERT: E 173 ASP cc_start: 0.8846 (t0) cc_final: 0.8603 (t0) REVERT: E 183 LEU cc_start: 0.9705 (tp) cc_final: 0.9378 (pp) REVERT: E 184 GLU cc_start: 0.9099 (tt0) cc_final: 0.8678 (pt0) REVERT: E 187 ARG cc_start: 0.9270 (ptt90) cc_final: 0.9020 (ptt180) REVERT: E 218 PHE cc_start: 0.5299 (m-80) cc_final: 0.4001 (m-80) REVERT: E 235 LYS cc_start: 0.9307 (mttt) cc_final: 0.8863 (mmtt) REVERT: E 270 LEU cc_start: 0.9787 (tp) cc_final: 0.9530 (mm) REVERT: F 80 LYS cc_start: 0.8901 (mppt) cc_final: 0.8675 (mmtp) REVERT: F 83 TRP cc_start: 0.9077 (m-10) cc_final: 0.8242 (m100) REVERT: F 101 ASN cc_start: 0.8961 (m-40) cc_final: 0.8676 (m110) REVERT: F 136 LEU cc_start: 0.9667 (mt) cc_final: 0.9434 (mt) REVERT: F 167 GLN cc_start: 0.8992 (mt0) cc_final: 0.8723 (mp10) REVERT: F 173 ASP cc_start: 0.8904 (t0) cc_final: 0.8643 (t0) REVERT: F 184 GLU cc_start: 0.9001 (tt0) cc_final: 0.8758 (pt0) REVERT: F 187 ARG cc_start: 0.9226 (ptt90) cc_final: 0.8893 (ptt180) REVERT: F 218 PHE cc_start: 0.5261 (m-80) cc_final: 0.5050 (m-80) REVERT: F 235 LYS cc_start: 0.9293 (mttt) cc_final: 0.8861 (mmtt) REVERT: F 270 LEU cc_start: 0.9777 (tp) cc_final: 0.9546 (mp) REVERT: G 77 GLN cc_start: 0.9411 (tm-30) cc_final: 0.9161 (tm-30) REVERT: G 83 TRP cc_start: 0.9062 (m-10) cc_final: 0.8251 (m100) REVERT: G 101 ASN cc_start: 0.8941 (m110) cc_final: 0.8681 (m110) REVERT: G 134 GLU cc_start: 0.8736 (pt0) cc_final: 0.8455 (pt0) REVERT: G 136 LEU cc_start: 0.9661 (mt) cc_final: 0.9450 (mt) REVERT: G 167 GLN cc_start: 0.8970 (mt0) cc_final: 0.8709 (mp10) REVERT: G 173 ASP cc_start: 0.8955 (t0) cc_final: 0.8637 (t0) REVERT: G 184 GLU cc_start: 0.9034 (tt0) cc_final: 0.8727 (pt0) REVERT: G 187 ARG cc_start: 0.9360 (ptt90) cc_final: 0.8952 (ptt90) REVERT: G 188 LEU cc_start: 0.9432 (mt) cc_final: 0.9110 (mt) REVERT: G 190 GLN cc_start: 0.9387 (pp30) cc_final: 0.9167 (pp30) REVERT: G 191 GLU cc_start: 0.9152 (mt-10) cc_final: 0.8657 (mt-10) REVERT: G 218 PHE cc_start: 0.5194 (m-80) cc_final: 0.4992 (m-80) REVERT: G 270 LEU cc_start: 0.9775 (tp) cc_final: 0.9533 (mp) REVERT: H 77 GLN cc_start: 0.9409 (tm-30) cc_final: 0.9191 (tm-30) REVERT: H 80 LYS cc_start: 0.8887 (mppt) cc_final: 0.8660 (mmtp) REVERT: H 83 TRP cc_start: 0.9071 (m-10) cc_final: 0.8222 (m100) REVERT: H 86 MET cc_start: 0.8900 (tpp) cc_final: 0.8632 (tpp) REVERT: H 101 ASN cc_start: 0.8932 (m110) cc_final: 0.8679 (m110) REVERT: H 136 LEU cc_start: 0.9657 (mt) cc_final: 0.9421 (mt) REVERT: H 163 LEU cc_start: 0.8872 (tp) cc_final: 0.8632 (tp) REVERT: H 167 GLN cc_start: 0.8993 (mt0) cc_final: 0.8707 (mp10) REVERT: H 173 ASP cc_start: 0.8985 (t0) cc_final: 0.8753 (t0) REVERT: H 184 GLU cc_start: 0.8992 (tt0) cc_final: 0.8768 (pt0) REVERT: H 187 ARG cc_start: 0.9232 (ptt90) cc_final: 0.8821 (ptt180) REVERT: H 190 GLN cc_start: 0.9302 (pp30) cc_final: 0.9060 (pp30) REVERT: H 191 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8516 (mt-10) REVERT: H 195 ILE cc_start: 0.8287 (pt) cc_final: 0.7977 (pt) REVERT: H 218 PHE cc_start: 0.5292 (m-80) cc_final: 0.5090 (m-80) REVERT: I 77 GLN cc_start: 0.9412 (tm-30) cc_final: 0.9180 (tm-30) REVERT: I 80 LYS cc_start: 0.8799 (mppt) cc_final: 0.8579 (mmtp) REVERT: I 83 TRP cc_start: 0.9088 (m-10) cc_final: 0.8371 (m100) REVERT: I 101 ASN cc_start: 0.8756 (m110) cc_final: 0.8474 (m110) REVERT: I 108 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8593 (mt-10) REVERT: I 112 GLU cc_start: 0.8979 (tp30) cc_final: 0.8774 (tp30) REVERT: I 134 GLU cc_start: 0.8832 (pt0) cc_final: 0.8615 (pt0) REVERT: I 145 MET cc_start: 0.8886 (mpp) cc_final: 0.8358 (mpp) REVERT: I 173 ASP cc_start: 0.8686 (t0) cc_final: 0.8466 (t0) REVERT: I 187 ARG cc_start: 0.9326 (ptt90) cc_final: 0.8711 (ptm-80) REVERT: I 191 GLU cc_start: 0.9271 (tt0) cc_final: 0.8766 (pt0) REVERT: I 258 GLN cc_start: 0.9234 (tt0) cc_final: 0.8905 (mt0) REVERT: I 270 LEU cc_start: 0.9788 (tp) cc_final: 0.9520 (mp) REVERT: I 271 ASN cc_start: 0.9568 (t0) cc_final: 0.9146 (p0) REVERT: J 77 GLN cc_start: 0.9319 (tm-30) cc_final: 0.8932 (tm-30) REVERT: J 83 TRP cc_start: 0.8351 (m100) cc_final: 0.7931 (m100) REVERT: J 101 ASN cc_start: 0.8822 (m110) cc_final: 0.8519 (m110) REVERT: J 108 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8257 (mt-10) REVERT: J 112 GLU cc_start: 0.8867 (tm-30) cc_final: 0.8372 (tm-30) REVERT: J 123 ILE cc_start: 0.9296 (pt) cc_final: 0.9006 (pt) REVERT: J 145 MET cc_start: 0.8859 (mpp) cc_final: 0.7915 (mpp) REVERT: J 155 LEU cc_start: 0.9690 (tp) cc_final: 0.9465 (tp) REVERT: J 173 ASP cc_start: 0.8848 (t0) cc_final: 0.8562 (t0) REVERT: J 183 LEU cc_start: 0.9680 (tp) cc_final: 0.9368 (pp) REVERT: J 184 GLU cc_start: 0.9116 (tt0) cc_final: 0.8697 (pt0) REVERT: J 187 ARG cc_start: 0.9219 (ptt90) cc_final: 0.8556 (ptm-80) REVERT: J 191 GLU cc_start: 0.9146 (tt0) cc_final: 0.8666 (pt0) REVERT: J 218 PHE cc_start: 0.5223 (m-80) cc_final: 0.3843 (m-80) REVERT: J 227 LYS cc_start: 0.8531 (tptp) cc_final: 0.7612 (tptp) REVERT: J 258 GLN cc_start: 0.9338 (pt0) cc_final: 0.9131 (pt0) REVERT: J 262 GLN cc_start: 0.9370 (mm110) cc_final: 0.9150 (mm110) REVERT: K 83 TRP cc_start: 0.8886 (m-10) cc_final: 0.8109 (m100) REVERT: K 101 ASN cc_start: 0.8806 (m110) cc_final: 0.8534 (m110) REVERT: K 108 GLU cc_start: 0.8868 (mt-10) cc_final: 0.8607 (mt-10) REVERT: K 134 GLU cc_start: 0.8870 (pt0) cc_final: 0.8670 (pt0) REVERT: K 136 LEU cc_start: 0.9623 (mt) cc_final: 0.9422 (mt) REVERT: K 145 MET cc_start: 0.8885 (mpp) cc_final: 0.8362 (mpp) REVERT: K 173 ASP cc_start: 0.8846 (t0) cc_final: 0.8600 (t0) REVERT: K 186 LEU cc_start: 0.9702 (mp) cc_final: 0.9497 (mp) REVERT: K 187 ARG cc_start: 0.9307 (ptt90) cc_final: 0.8693 (ptm-80) REVERT: K 191 GLU cc_start: 0.9248 (tt0) cc_final: 0.8762 (pt0) REVERT: K 218 PHE cc_start: 0.5386 (m-80) cc_final: 0.5005 (m-80) REVERT: K 235 LYS cc_start: 0.9241 (mttt) cc_final: 0.8824 (mmtt) REVERT: K 258 GLN cc_start: 0.9237 (tt0) cc_final: 0.8912 (mt0) REVERT: K 270 LEU cc_start: 0.9793 (tp) cc_final: 0.9530 (mp) REVERT: K 284 LYS cc_start: 0.8316 (mppt) cc_final: 0.8096 (mmtm) REVERT: L 77 GLN cc_start: 0.9463 (tm-30) cc_final: 0.9195 (tm-30) REVERT: L 80 LYS cc_start: 0.8790 (mppt) cc_final: 0.8568 (mmtp) REVERT: L 83 TRP cc_start: 0.9080 (m-10) cc_final: 0.8338 (m100) REVERT: L 101 ASN cc_start: 0.8802 (m110) cc_final: 0.8513 (m110) REVERT: L 108 GLU cc_start: 0.8860 (mt-10) cc_final: 0.8549 (mt-10) REVERT: L 134 GLU cc_start: 0.8833 (pt0) cc_final: 0.8620 (pt0) REVERT: L 145 MET cc_start: 0.8891 (mpp) cc_final: 0.8357 (mpp) REVERT: L 173 ASP cc_start: 0.8912 (t0) cc_final: 0.8677 (t0) REVERT: L 187 ARG cc_start: 0.9150 (ptt90) cc_final: 0.8775 (ptt180) REVERT: L 191 GLU cc_start: 0.9226 (tt0) cc_final: 0.8732 (pt0) REVERT: L 218 PHE cc_start: 0.5445 (m-80) cc_final: 0.5089 (m-80) REVERT: L 258 GLN cc_start: 0.9299 (pt0) cc_final: 0.9085 (pt0) REVERT: L 262 GLN cc_start: 0.9374 (mm110) cc_final: 0.9167 (mm110) REVERT: L 270 LEU cc_start: 0.9790 (tp) cc_final: 0.9539 (mp) REVERT: L 271 ASN cc_start: 0.9592 (t0) cc_final: 0.9188 (p0) REVERT: L 279 MET cc_start: 0.8997 (ttt) cc_final: 0.8788 (ttt) REVERT: M 83 TRP cc_start: 0.9087 (m-10) cc_final: 0.8469 (m100) REVERT: M 101 ASN cc_start: 0.8913 (m110) cc_final: 0.8656 (m110) REVERT: M 155 LEU cc_start: 0.9643 (tp) cc_final: 0.9431 (tp) REVERT: M 163 LEU cc_start: 0.8974 (tp) cc_final: 0.8732 (tp) REVERT: M 167 GLN cc_start: 0.9089 (mt0) cc_final: 0.8754 (mp10) REVERT: M 173 ASP cc_start: 0.8805 (t0) cc_final: 0.8560 (t0) REVERT: M 183 LEU cc_start: 0.9666 (tp) cc_final: 0.9375 (pp) REVERT: M 184 GLU cc_start: 0.9036 (tt0) cc_final: 0.8671 (pt0) REVERT: M 187 ARG cc_start: 0.9323 (ptt90) cc_final: 0.8940 (ptt90) REVERT: M 191 GLU cc_start: 0.9289 (tt0) cc_final: 0.8755 (pt0) REVERT: M 218 PHE cc_start: 0.5152 (m-80) cc_final: 0.3995 (m-80) REVERT: M 221 LEU cc_start: 0.8711 (tp) cc_final: 0.8497 (tp) REVERT: M 270 LEU cc_start: 0.9812 (tp) cc_final: 0.9557 (mm) REVERT: N 83 TRP cc_start: 0.9150 (m-10) cc_final: 0.8668 (m100) REVERT: N 101 ASN cc_start: 0.8925 (m110) cc_final: 0.8678 (m110) REVERT: N 155 LEU cc_start: 0.9680 (tp) cc_final: 0.9476 (tp) REVERT: N 167 GLN cc_start: 0.8988 (mt0) cc_final: 0.8674 (mp10) REVERT: N 173 ASP cc_start: 0.8811 (t0) cc_final: 0.8551 (t0) REVERT: N 184 GLU cc_start: 0.9025 (tt0) cc_final: 0.8702 (pt0) REVERT: N 187 ARG cc_start: 0.9301 (ptt90) cc_final: 0.8810 (ptt90) REVERT: N 188 LEU cc_start: 0.9409 (mt) cc_final: 0.9046 (mt) REVERT: N 191 GLU cc_start: 0.9277 (tt0) cc_final: 0.8765 (pt0) REVERT: N 270 LEU cc_start: 0.9774 (tp) cc_final: 0.9520 (mm) REVERT: N 271 ASN cc_start: 0.9260 (t0) cc_final: 0.8939 (t0) REVERT: O 83 TRP cc_start: 0.9173 (m-10) cc_final: 0.8630 (m100) REVERT: O 86 MET cc_start: 0.9157 (ttp) cc_final: 0.8723 (ttp) REVERT: O 101 ASN cc_start: 0.8946 (m110) cc_final: 0.8709 (m110) REVERT: O 155 LEU cc_start: 0.9677 (tp) cc_final: 0.9473 (tp) REVERT: O 167 GLN cc_start: 0.8990 (mt0) cc_final: 0.8672 (mp10) REVERT: O 173 ASP cc_start: 0.8881 (t0) cc_final: 0.8589 (t0) REVERT: O 184 GLU cc_start: 0.9017 (tt0) cc_final: 0.8704 (pt0) REVERT: O 187 ARG cc_start: 0.9299 (ptt90) cc_final: 0.8796 (ptt90) REVERT: O 188 LEU cc_start: 0.9424 (mt) cc_final: 0.9058 (mt) REVERT: O 191 GLU cc_start: 0.9303 (tt0) cc_final: 0.8781 (pt0) REVERT: O 270 LEU cc_start: 0.9806 (tp) cc_final: 0.9559 (mp) REVERT: P 83 TRP cc_start: 0.9159 (m-10) cc_final: 0.8612 (m100) REVERT: P 86 MET cc_start: 0.9157 (ttp) cc_final: 0.8727 (ttp) REVERT: P 101 ASN cc_start: 0.8917 (m110) cc_final: 0.8661 (m110) REVERT: P 155 LEU cc_start: 0.9682 (tp) cc_final: 0.9474 (tp) REVERT: P 167 GLN cc_start: 0.8995 (mt0) cc_final: 0.8668 (mp10) REVERT: P 173 ASP cc_start: 0.8895 (t0) cc_final: 0.8602 (t0) REVERT: P 184 GLU cc_start: 0.9011 (tt0) cc_final: 0.8699 (pt0) REVERT: P 187 ARG cc_start: 0.9316 (ptt90) cc_final: 0.8822 (ptt90) REVERT: P 188 LEU cc_start: 0.9429 (mt) cc_final: 0.9077 (mt) REVERT: P 191 GLU cc_start: 0.9311 (tt0) cc_final: 0.8786 (pt0) REVERT: P 270 LEU cc_start: 0.9810 (tp) cc_final: 0.9559 (mp) REVERT: Q 77 GLN cc_start: 0.9392 (tm-30) cc_final: 0.9123 (tm-30) REVERT: Q 101 ASN cc_start: 0.8971 (m-40) cc_final: 0.8669 (m110) REVERT: Q 108 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8601 (mt-10) REVERT: Q 129 CYS cc_start: 0.8794 (t) cc_final: 0.8500 (t) REVERT: Q 134 GLU cc_start: 0.8728 (pt0) cc_final: 0.8433 (pt0) REVERT: Q 155 LEU cc_start: 0.9728 (tp) cc_final: 0.9497 (tp) REVERT: Q 167 GLN cc_start: 0.9062 (mt0) cc_final: 0.8802 (mp10) REVERT: Q 173 ASP cc_start: 0.8615 (t0) cc_final: 0.8329 (t0) REVERT: Q 183 LEU cc_start: 0.9675 (tp) cc_final: 0.9368 (pp) REVERT: Q 184 GLU cc_start: 0.9097 (tt0) cc_final: 0.8608 (pt0) REVERT: Q 187 ARG cc_start: 0.9287 (ptt90) cc_final: 0.8779 (ptt180) REVERT: Q 218 PHE cc_start: 0.5297 (m-80) cc_final: 0.4026 (m-80) REVERT: Q 262 GLN cc_start: 0.9349 (mm-40) cc_final: 0.9091 (mm110) REVERT: Q 270 LEU cc_start: 0.9820 (tp) cc_final: 0.9538 (mm) REVERT: R 77 GLN cc_start: 0.9408 (tm-30) cc_final: 0.9203 (tm-30) REVERT: R 80 LYS cc_start: 0.9120 (mmtm) cc_final: 0.8839 (mmtp) REVERT: R 101 ASN cc_start: 0.8868 (m-40) cc_final: 0.8534 (m110) REVERT: R 112 GLU cc_start: 0.8949 (tp30) cc_final: 0.8689 (tp30) REVERT: R 129 CYS cc_start: 0.8821 (t) cc_final: 0.8533 (t) REVERT: R 134 GLU cc_start: 0.8760 (pt0) cc_final: 0.8316 (pt0) REVERT: R 136 LEU cc_start: 0.9621 (mt) cc_final: 0.9411 (mt) REVERT: R 167 GLN cc_start: 0.9020 (mt0) cc_final: 0.8710 (mp10) REVERT: R 183 LEU cc_start: 0.9676 (tp) cc_final: 0.9371 (pp) REVERT: R 184 GLU cc_start: 0.9090 (tt0) cc_final: 0.8727 (pt0) REVERT: R 187 ARG cc_start: 0.9309 (ptt90) cc_final: 0.8899 (ptt180) REVERT: R 191 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8910 (mt-10) REVERT: R 195 ILE cc_start: 0.8582 (pt) cc_final: 0.8334 (pt) REVERT: R 218 PHE cc_start: 0.5370 (m-80) cc_final: 0.4140 (m-80) REVERT: S 77 GLN cc_start: 0.9411 (tm-30) cc_final: 0.9203 (tm-30) REVERT: S 80 LYS cc_start: 0.9109 (mmtm) cc_final: 0.8838 (mmtp) REVERT: S 101 ASN cc_start: 0.8855 (m110) cc_final: 0.8592 (m110) REVERT: S 108 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8394 (mt-10) REVERT: S 112 GLU cc_start: 0.8928 (tp30) cc_final: 0.8652 (tp30) REVERT: S 129 CYS cc_start: 0.8853 (t) cc_final: 0.8573 (t) REVERT: S 134 GLU cc_start: 0.8789 (pt0) cc_final: 0.8359 (pt0) REVERT: S 136 LEU cc_start: 0.9616 (mt) cc_final: 0.9409 (mt) REVERT: S 167 GLN cc_start: 0.9032 (mt0) cc_final: 0.8720 (mp10) REVERT: S 183 LEU cc_start: 0.9675 (tp) cc_final: 0.9377 (pp) REVERT: S 184 GLU cc_start: 0.9083 (tt0) cc_final: 0.8729 (pt0) REVERT: S 187 ARG cc_start: 0.9323 (ptt90) cc_final: 0.8918 (ptt180) REVERT: S 191 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8903 (mt-10) REVERT: S 195 ILE cc_start: 0.8588 (pt) cc_final: 0.8344 (pt) REVERT: S 218 PHE cc_start: 0.5397 (m-80) cc_final: 0.4182 (m-80) REVERT: T 77 GLN cc_start: 0.9403 (tm-30) cc_final: 0.9199 (tm-30) REVERT: T 80 LYS cc_start: 0.9114 (mmtm) cc_final: 0.8840 (mmtp) REVERT: T 101 ASN cc_start: 0.8856 (m110) cc_final: 0.8587 (m110) REVERT: T 108 GLU cc_start: 0.8796 (mt-10) cc_final: 0.8420 (mt-10) REVERT: T 112 GLU cc_start: 0.8972 (tp30) cc_final: 0.8683 (tp30) REVERT: T 129 CYS cc_start: 0.8842 (t) cc_final: 0.8558 (t) REVERT: T 134 GLU cc_start: 0.8778 (pt0) cc_final: 0.8344 (pt0) REVERT: T 136 LEU cc_start: 0.9610 (mt) cc_final: 0.9401 (mt) REVERT: T 167 GLN cc_start: 0.9020 (mt0) cc_final: 0.8715 (mp10) REVERT: T 183 LEU cc_start: 0.9675 (tp) cc_final: 0.9375 (pp) REVERT: T 184 GLU cc_start: 0.9093 (tt0) cc_final: 0.8736 (pt0) REVERT: T 187 ARG cc_start: 0.9317 (ptt90) cc_final: 0.8903 (ptt180) REVERT: T 191 GLU cc_start: 0.9127 (mt-10) cc_final: 0.8916 (mt-10) REVERT: T 195 ILE cc_start: 0.8588 (pt) cc_final: 0.8344 (pt) REVERT: T 200 MET cc_start: 0.8981 (mmm) cc_final: 0.8779 (mmm) REVERT: T 218 PHE cc_start: 0.5396 (m-80) cc_final: 0.4186 (m-80) outliers start: 3 outliers final: 2 residues processed: 1543 average time/residue: 0.2703 time to fit residues: 650.2362 Evaluate side-chains 1300 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1298 time to evaluate : 1.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 376 optimal weight: 0.7980 chunk 357 optimal weight: 0.9990 chunk 384 optimal weight: 6.9990 chunk 213 optimal weight: 1.9990 chunk 286 optimal weight: 9.9990 chunk 258 optimal weight: 6.9990 chunk 336 optimal weight: 20.0000 chunk 102 optimal weight: 10.0000 chunk 98 optimal weight: 3.9990 chunk 458 optimal weight: 7.9990 chunk 281 optimal weight: 6.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 77 GLN C 77 GLN D 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 GLN M 177 HIS O 81 GLN Q 177 HIS R 177 HIS S 177 HIS T 177 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4021 r_free = 0.4021 target = 0.103898 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.074795 restraints weight = 108730.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.077063 restraints weight = 80742.888| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.078952 restraints weight = 66281.360| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.080319 restraints weight = 56603.342| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.081118 restraints weight = 50266.411| |-----------------------------------------------------------------------------| r_work (final): 0.3609 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.5937 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 38140 Z= 0.181 Angle : 0.733 9.586 51580 Z= 0.351 Chirality : 0.043 0.152 5940 Planarity : 0.005 0.107 6600 Dihedral : 10.160 136.755 5380 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 18.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 0.10 % Allowed : 1.34 % Favored : 98.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.48 (0.13), residues: 4620 helix: 0.79 (0.09), residues: 2780 sheet: -1.21 (0.18), residues: 680 loop : 0.55 (0.24), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG E 275 TYR 0.012 0.002 TYR L 113 PHE 0.025 0.002 PHE E 73 TRP 0.014 0.001 TRP J 83 HIS 0.006 0.001 HIS G 272 Details of bonding type rmsd covalent geometry : bond 0.00381 (38140) covalent geometry : angle 0.73333 (51580) hydrogen bonds : bond 0.03031 ( 2120) hydrogen bonds : angle 4.45857 ( 6240) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1477 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1473 time to evaluate : 1.668 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 LYS cc_start: 0.8943 (mppt) cc_final: 0.8593 (mmtp) REVERT: A 86 MET cc_start: 0.9151 (ttm) cc_final: 0.8854 (ttp) REVERT: A 108 GLU cc_start: 0.8786 (tp30) cc_final: 0.8386 (tp30) REVERT: A 134 GLU cc_start: 0.8839 (pt0) cc_final: 0.8408 (pt0) REVERT: A 136 LEU cc_start: 0.9614 (mt) cc_final: 0.9369 (mt) REVERT: A 155 LEU cc_start: 0.9643 (tp) cc_final: 0.9380 (tp) REVERT: A 167 GLN cc_start: 0.8978 (mt0) cc_final: 0.8694 (tt0) REVERT: A 184 GLU cc_start: 0.9155 (tt0) cc_final: 0.8809 (pt0) REVERT: A 186 LEU cc_start: 0.9697 (mp) cc_final: 0.9451 (mp) REVERT: A 187 ARG cc_start: 0.9259 (ptt90) cc_final: 0.8782 (ptm-80) REVERT: A 191 GLU cc_start: 0.9098 (tt0) cc_final: 0.8660 (pt0) REVERT: A 218 PHE cc_start: 0.5389 (m-80) cc_final: 0.5031 (m-80) REVERT: A 240 LYS cc_start: 0.9716 (tppp) cc_final: 0.9411 (tptp) REVERT: A 258 GLN cc_start: 0.9186 (tt0) cc_final: 0.8843 (mt0) REVERT: A 262 GLN cc_start: 0.9464 (mm110) cc_final: 0.9246 (mm110) REVERT: A 270 LEU cc_start: 0.9755 (tp) cc_final: 0.9460 (mp) REVERT: B 86 MET cc_start: 0.9291 (ttm) cc_final: 0.9090 (ttp) REVERT: B 101 ASN cc_start: 0.8847 (m110) cc_final: 0.8555 (m110) REVERT: B 134 GLU cc_start: 0.8849 (pt0) cc_final: 0.8372 (pt0) REVERT: B 155 LEU cc_start: 0.9646 (tp) cc_final: 0.9415 (tp) REVERT: B 167 GLN cc_start: 0.9022 (mt0) cc_final: 0.8714 (tt0) REVERT: B 173 ASP cc_start: 0.8872 (t0) cc_final: 0.8587 (t0) REVERT: B 184 GLU cc_start: 0.9231 (pt0) cc_final: 0.9027 (pt0) REVERT: B 186 LEU cc_start: 0.9682 (mp) cc_final: 0.9466 (mp) REVERT: B 187 ARG cc_start: 0.9237 (ptt90) cc_final: 0.8629 (ptm-80) REVERT: B 191 GLU cc_start: 0.9205 (tt0) cc_final: 0.8772 (pt0) REVERT: B 218 PHE cc_start: 0.5239 (m-80) cc_final: 0.4875 (m-80) REVERT: B 262 GLN cc_start: 0.9312 (mm-40) cc_final: 0.9089 (mm110) REVERT: B 267 LEU cc_start: 0.9474 (mt) cc_final: 0.9250 (mt) REVERT: B 270 LEU cc_start: 0.9799 (tp) cc_final: 0.9517 (mp) REVERT: C 86 MET cc_start: 0.9193 (ttp) cc_final: 0.8981 (ttp) REVERT: C 134 GLU cc_start: 0.8843 (pt0) cc_final: 0.8439 (pt0) REVERT: C 155 LEU cc_start: 0.9651 (tp) cc_final: 0.9442 (tp) REVERT: C 167 GLN cc_start: 0.9002 (mt0) cc_final: 0.8700 (tt0) REVERT: C 186 LEU cc_start: 0.9671 (mp) cc_final: 0.9433 (mp) REVERT: C 187 ARG cc_start: 0.9233 (ptt90) cc_final: 0.8624 (ptm-80) REVERT: C 188 LEU cc_start: 0.9429 (mt) cc_final: 0.9203 (pp) REVERT: C 191 GLU cc_start: 0.9207 (tt0) cc_final: 0.8763 (pt0) REVERT: C 218 PHE cc_start: 0.5185 (m-80) cc_final: 0.4827 (m-80) REVERT: C 262 GLN cc_start: 0.9330 (mm-40) cc_final: 0.9111 (mm110) REVERT: C 270 LEU cc_start: 0.9764 (tp) cc_final: 0.9464 (mp) REVERT: D 134 GLU cc_start: 0.8864 (pt0) cc_final: 0.8457 (pt0) REVERT: D 155 LEU cc_start: 0.9643 (tp) cc_final: 0.9423 (tp) REVERT: D 186 LEU cc_start: 0.9680 (mp) cc_final: 0.9434 (mp) REVERT: D 187 ARG cc_start: 0.9248 (ptt90) cc_final: 0.8846 (ptt90) REVERT: D 188 LEU cc_start: 0.9439 (mt) cc_final: 0.9207 (pp) REVERT: D 191 GLU cc_start: 0.9253 (tt0) cc_final: 0.8742 (pt0) REVERT: D 240 LYS cc_start: 0.9682 (tmtt) cc_final: 0.9465 (tptp) REVERT: D 258 GLN cc_start: 0.9393 (pt0) cc_final: 0.9168 (pt0) REVERT: D 262 GLN cc_start: 0.9311 (mm-40) cc_final: 0.9082 (mm110) REVERT: D 270 LEU cc_start: 0.9752 (tp) cc_final: 0.9448 (mp) REVERT: E 85 SER cc_start: 0.9335 (t) cc_final: 0.9064 (p) REVERT: E 86 MET cc_start: 0.8937 (tpp) cc_final: 0.8736 (tpp) REVERT: E 101 ASN cc_start: 0.8868 (m110) cc_final: 0.8575 (m110) REVERT: E 129 CYS cc_start: 0.8860 (t) cc_final: 0.8470 (t) REVERT: E 134 GLU cc_start: 0.8836 (pt0) cc_final: 0.8312 (pt0) REVERT: E 136 LEU cc_start: 0.9632 (mt) cc_final: 0.9395 (mt) REVERT: E 155 LEU cc_start: 0.9617 (tp) cc_final: 0.9392 (tp) REVERT: E 167 GLN cc_start: 0.8966 (mt0) cc_final: 0.8657 (tt0) REVERT: E 184 GLU cc_start: 0.9142 (tt0) cc_final: 0.8795 (pt0) REVERT: E 187 ARG cc_start: 0.9302 (ptt90) cc_final: 0.8938 (ptt180) REVERT: E 235 LYS cc_start: 0.9298 (mttt) cc_final: 0.8869 (mmtt) REVERT: E 270 LEU cc_start: 0.9744 (tp) cc_final: 0.9486 (mm) REVERT: E 271 ASN cc_start: 0.9274 (t0) cc_final: 0.8977 (t0) REVERT: F 86 MET cc_start: 0.9210 (mtp) cc_final: 0.8984 (ttp) REVERT: F 101 ASN cc_start: 0.8844 (m-40) cc_final: 0.8521 (m110) REVERT: F 136 LEU cc_start: 0.9638 (mt) cc_final: 0.9413 (mt) REVERT: F 167 GLN cc_start: 0.8961 (mt0) cc_final: 0.8648 (tt0) REVERT: F 184 GLU cc_start: 0.9125 (tt0) cc_final: 0.8799 (pt0) REVERT: F 187 ARG cc_start: 0.9263 (ptt90) cc_final: 0.8975 (ptt180) REVERT: F 235 LYS cc_start: 0.9274 (mttt) cc_final: 0.8861 (mmtt) REVERT: G 77 GLN cc_start: 0.9343 (tm-30) cc_final: 0.9119 (tm-30) REVERT: G 86 MET cc_start: 0.9249 (mtp) cc_final: 0.8965 (ttp) REVERT: G 101 ASN cc_start: 0.8786 (m110) cc_final: 0.8507 (m110) REVERT: G 136 LEU cc_start: 0.9632 (mt) cc_final: 0.9405 (mt) REVERT: G 155 LEU cc_start: 0.9646 (tp) cc_final: 0.9421 (tp) REVERT: G 167 GLN cc_start: 0.8954 (mt0) cc_final: 0.8654 (tt0) REVERT: G 173 ASP cc_start: 0.8834 (t0) cc_final: 0.8597 (t0) REVERT: G 183 LEU cc_start: 0.9690 (tp) cc_final: 0.9318 (pp) REVERT: G 184 GLU cc_start: 0.9028 (tt0) cc_final: 0.8612 (pt0) REVERT: G 191 GLU cc_start: 0.9191 (mt-10) cc_final: 0.8983 (mt-10) REVERT: G 218 PHE cc_start: 0.5169 (m-80) cc_final: 0.4024 (m-80) REVERT: G 270 LEU cc_start: 0.9777 (tp) cc_final: 0.9558 (mp) REVERT: H 101 ASN cc_start: 0.8789 (m110) cc_final: 0.8524 (m110) REVERT: H 136 LEU cc_start: 0.9624 (mt) cc_final: 0.9399 (mt) REVERT: H 163 LEU cc_start: 0.8835 (tp) cc_final: 0.8602 (tp) REVERT: H 167 GLN cc_start: 0.8949 (mt0) cc_final: 0.8625 (tt0) REVERT: H 184 GLU cc_start: 0.9087 (tt0) cc_final: 0.8780 (pt0) REVERT: H 187 ARG cc_start: 0.9267 (ptt90) cc_final: 0.8933 (ptt180) REVERT: H 190 GLN cc_start: 0.9267 (pp30) cc_final: 0.9040 (pp30) REVERT: H 191 GLU cc_start: 0.9111 (mt-10) cc_final: 0.8537 (mt-10) REVERT: H 195 ILE cc_start: 0.8217 (pt) cc_final: 0.7936 (pt) REVERT: H 235 LYS cc_start: 0.9278 (mttt) cc_final: 0.8867 (mmtt) REVERT: I 77 GLN cc_start: 0.9365 (tm-30) cc_final: 0.9104 (tm-30) REVERT: I 83 TRP cc_start: 0.9045 (m-10) cc_final: 0.8310 (m100) REVERT: I 101 ASN cc_start: 0.8575 (m110) cc_final: 0.8294 (m110) REVERT: I 112 GLU cc_start: 0.8959 (tp30) cc_final: 0.8738 (tp30) REVERT: I 123 ILE cc_start: 0.9344 (pt) cc_final: 0.8898 (pt) REVERT: I 136 LEU cc_start: 0.9577 (mt) cc_final: 0.9374 (mt) REVERT: I 145 MET cc_start: 0.8895 (mpp) cc_final: 0.8617 (mpp) REVERT: I 155 LEU cc_start: 0.9656 (tp) cc_final: 0.9425 (tp) REVERT: I 183 LEU cc_start: 0.9668 (tp) cc_final: 0.9437 (pp) REVERT: I 184 GLU cc_start: 0.9248 (pt0) cc_final: 0.8904 (pt0) REVERT: I 187 ARG cc_start: 0.9252 (ptt90) cc_final: 0.8572 (ptm-80) REVERT: I 191 GLU cc_start: 0.9190 (tt0) cc_final: 0.8680 (pt0) REVERT: I 258 GLN cc_start: 0.9228 (tt0) cc_final: 0.8891 (mt0) REVERT: I 270 LEU cc_start: 0.9789 (tp) cc_final: 0.9542 (mp) REVERT: I 271 ASN cc_start: 0.9555 (t0) cc_final: 0.9289 (t0) REVERT: J 77 GLN cc_start: 0.9299 (tm-30) cc_final: 0.9098 (tm-30) REVERT: J 86 MET cc_start: 0.9218 (ttm) cc_final: 0.8969 (ttp) REVERT: J 101 ASN cc_start: 0.8638 (m110) cc_final: 0.8323 (m110) REVERT: J 108 GLU cc_start: 0.8819 (mt-10) cc_final: 0.8421 (mt-10) REVERT: J 134 GLU cc_start: 0.8973 (pt0) cc_final: 0.8485 (pt0) REVERT: J 145 MET cc_start: 0.8932 (mpp) cc_final: 0.8459 (mpp) REVERT: J 155 LEU cc_start: 0.9692 (tp) cc_final: 0.9457 (tp) REVERT: J 184 GLU cc_start: 0.9131 (tt0) cc_final: 0.8849 (pt0) REVERT: J 187 ARG cc_start: 0.9203 (ptt90) cc_final: 0.8569 (ptm-80) REVERT: J 191 GLU cc_start: 0.9131 (tt0) cc_final: 0.8626 (pt0) REVERT: J 209 MET cc_start: 0.2464 (mpp) cc_final: 0.2253 (mpp) REVERT: J 218 PHE cc_start: 0.5307 (m-80) cc_final: 0.4478 (m-80) REVERT: J 235 LYS cc_start: 0.9249 (mttt) cc_final: 0.8782 (mmtt) REVERT: J 258 GLN cc_start: 0.9306 (pt0) cc_final: 0.9095 (pt0) REVERT: J 262 GLN cc_start: 0.9380 (mm110) cc_final: 0.9160 (mm110) REVERT: K 101 ASN cc_start: 0.8570 (m110) cc_final: 0.8272 (m110) REVERT: K 112 GLU cc_start: 0.8925 (tp30) cc_final: 0.8716 (tp30) REVERT: K 123 ILE cc_start: 0.9354 (pt) cc_final: 0.9046 (pt) REVERT: K 136 LEU cc_start: 0.9602 (mt) cc_final: 0.9398 (mt) REVERT: K 145 MET cc_start: 0.8908 (mpp) cc_final: 0.8571 (mpp) REVERT: K 155 LEU cc_start: 0.9677 (tp) cc_final: 0.9440 (tp) REVERT: K 186 LEU cc_start: 0.9697 (mp) cc_final: 0.9494 (mp) REVERT: K 187 ARG cc_start: 0.9179 (ptt90) cc_final: 0.8650 (ptt90) REVERT: K 191 GLU cc_start: 0.9185 (tt0) cc_final: 0.8679 (pt0) REVERT: K 235 LYS cc_start: 0.9222 (mttt) cc_final: 0.8855 (mmtt) REVERT: K 258 GLN cc_start: 0.9258 (tt0) cc_final: 0.8905 (mt0) REVERT: K 270 LEU cc_start: 0.9775 (tp) cc_final: 0.9526 (mm) REVERT: K 284 LYS cc_start: 0.8327 (mppt) cc_final: 0.8101 (mmtm) REVERT: L 101 ASN cc_start: 0.8568 (m110) cc_final: 0.8265 (m110) REVERT: L 108 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8576 (mt-10) REVERT: L 145 MET cc_start: 0.8894 (mpp) cc_final: 0.8609 (mpp) REVERT: L 155 LEU cc_start: 0.9666 (tp) cc_final: 0.9432 (tp) REVERT: L 187 ARG cc_start: 0.9098 (ptt90) cc_final: 0.8790 (ptt180) REVERT: L 191 GLU cc_start: 0.9162 (tt0) cc_final: 0.8659 (pt0) REVERT: L 209 MET cc_start: 0.2726 (mpp) cc_final: 0.2505 (mpp) REVERT: L 218 PHE cc_start: 0.5223 (m-80) cc_final: 0.4638 (m-80) REVERT: L 235 LYS cc_start: 0.9223 (mttt) cc_final: 0.8883 (mmtt) REVERT: L 258 GLN cc_start: 0.9300 (pt0) cc_final: 0.9064 (pt0) REVERT: L 270 LEU cc_start: 0.9781 (tp) cc_final: 0.9545 (mp) REVERT: L 271 ASN cc_start: 0.9564 (t0) cc_final: 0.9221 (p0) REVERT: L 275 ARG cc_start: 0.8775 (tmt-80) cc_final: 0.8538 (tmt-80) REVERT: M 101 ASN cc_start: 0.8792 (m110) cc_final: 0.8532 (m110) REVERT: M 123 ILE cc_start: 0.9378 (pt) cc_final: 0.9088 (pt) REVERT: M 134 GLU cc_start: 0.8875 (pt0) cc_final: 0.8350 (pt0) REVERT: M 136 LEU cc_start: 0.9603 (mt) cc_final: 0.9402 (mt) REVERT: M 155 LEU cc_start: 0.9635 (tp) cc_final: 0.9424 (tp) REVERT: M 167 GLN cc_start: 0.8952 (mt0) cc_final: 0.8644 (mp10) REVERT: M 184 GLU cc_start: 0.9131 (tt0) cc_final: 0.8839 (pt0) REVERT: M 187 ARG cc_start: 0.9213 (ptt90) cc_final: 0.8540 (ptm-80) REVERT: M 191 GLU cc_start: 0.9175 (tt0) cc_final: 0.8816 (pt0) REVERT: M 270 LEU cc_start: 0.9810 (tp) cc_final: 0.9567 (mp) REVERT: N 83 TRP cc_start: 0.9125 (m-10) cc_final: 0.8526 (m100) REVERT: N 112 GLU cc_start: 0.8878 (tp30) cc_final: 0.8644 (tp30) REVERT: N 134 GLU cc_start: 0.8908 (pt0) cc_final: 0.8402 (pt0) REVERT: N 155 LEU cc_start: 0.9657 (tp) cc_final: 0.9455 (tp) REVERT: N 167 GLN cc_start: 0.8901 (mt0) cc_final: 0.8651 (tt0) REVERT: N 173 ASP cc_start: 0.8756 (t0) cc_final: 0.8535 (t0) REVERT: N 184 GLU cc_start: 0.9048 (tt0) cc_final: 0.8794 (pt0) REVERT: N 187 ARG cc_start: 0.9230 (ptt90) cc_final: 0.8567 (ptm-80) REVERT: N 188 LEU cc_start: 0.9392 (mt) cc_final: 0.9079 (mt) REVERT: N 191 GLU cc_start: 0.9161 (tt0) cc_final: 0.8740 (pt0) REVERT: N 221 LEU cc_start: 0.8754 (tp) cc_final: 0.8401 (tp) REVERT: N 270 LEU cc_start: 0.9796 (tp) cc_final: 0.9578 (mm) REVERT: N 271 ASN cc_start: 0.9316 (t0) cc_final: 0.8961 (t0) REVERT: O 83 TRP cc_start: 0.9156 (m-10) cc_final: 0.8583 (m100) REVERT: O 86 MET cc_start: 0.9248 (ttp) cc_final: 0.9020 (ttp) REVERT: O 90 SER cc_start: 0.9198 (t) cc_final: 0.8995 (p) REVERT: O 101 ASN cc_start: 0.8798 (m110) cc_final: 0.8546 (m110) REVERT: O 112 GLU cc_start: 0.8877 (tp30) cc_final: 0.8652 (tp30) REVERT: O 134 GLU cc_start: 0.8935 (pt0) cc_final: 0.8440 (pt0) REVERT: O 173 ASP cc_start: 0.8841 (t0) cc_final: 0.8610 (t0) REVERT: O 184 GLU cc_start: 0.9031 (tt0) cc_final: 0.8795 (pt0) REVERT: O 187 ARG cc_start: 0.9246 (ptt90) cc_final: 0.8565 (ptm-80) REVERT: O 188 LEU cc_start: 0.9414 (mt) cc_final: 0.9101 (mt) REVERT: O 191 GLU cc_start: 0.9207 (tt0) cc_final: 0.8755 (pt0) REVERT: O 221 LEU cc_start: 0.8774 (tp) cc_final: 0.8428 (tp) REVERT: O 270 LEU cc_start: 0.9798 (tp) cc_final: 0.9554 (mp) REVERT: P 83 TRP cc_start: 0.9154 (m-10) cc_final: 0.8589 (m100) REVERT: P 86 MET cc_start: 0.9252 (ttp) cc_final: 0.9019 (ttp) REVERT: P 90 SER cc_start: 0.9191 (t) cc_final: 0.8985 (p) REVERT: P 101 ASN cc_start: 0.8800 (m110) cc_final: 0.8518 (m110) REVERT: P 112 GLU cc_start: 0.8864 (tp30) cc_final: 0.8652 (tp30) REVERT: P 134 GLU cc_start: 0.8903 (pt0) cc_final: 0.8405 (pt0) REVERT: P 155 LEU cc_start: 0.9647 (tp) cc_final: 0.9447 (tp) REVERT: P 173 ASP cc_start: 0.8799 (t0) cc_final: 0.8561 (t0) REVERT: P 184 GLU cc_start: 0.9037 (tt0) cc_final: 0.8788 (pt0) REVERT: P 187 ARG cc_start: 0.9233 (ptt90) cc_final: 0.8567 (ptm-80) REVERT: P 188 LEU cc_start: 0.9403 (mt) cc_final: 0.9094 (mt) REVERT: P 191 GLU cc_start: 0.9166 (tt0) cc_final: 0.8744 (pt0) REVERT: P 221 LEU cc_start: 0.8751 (tp) cc_final: 0.8423 (tp) REVERT: P 270 LEU cc_start: 0.9810 (tp) cc_final: 0.9558 (mp) REVERT: Q 77 GLN cc_start: 0.9333 (tm-30) cc_final: 0.9043 (tm-30) REVERT: Q 86 MET cc_start: 0.9140 (ttp) cc_final: 0.8930 (ttp) REVERT: Q 101 ASN cc_start: 0.8848 (m-40) cc_final: 0.8518 (m110) REVERT: Q 108 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8630 (mt-10) REVERT: Q 136 LEU cc_start: 0.9575 (mt) cc_final: 0.9366 (mt) REVERT: Q 143 LEU cc_start: 0.9120 (mt) cc_final: 0.8712 (mt) REVERT: Q 155 LEU cc_start: 0.9693 (tp) cc_final: 0.9465 (tp) REVERT: Q 184 GLU cc_start: 0.9137 (tt0) cc_final: 0.8817 (pt0) REVERT: Q 187 ARG cc_start: 0.9294 (ptt90) cc_final: 0.8670 (ptt180) REVERT: Q 190 GLN cc_start: 0.9435 (pp30) cc_final: 0.9175 (pp30) REVERT: Q 191 GLU cc_start: 0.9291 (tt0) cc_final: 0.8902 (pt0) REVERT: Q 209 MET cc_start: 0.2307 (mpp) cc_final: 0.2051 (mpp) REVERT: Q 218 PHE cc_start: 0.5296 (m-80) cc_final: 0.4614 (m-80) REVERT: Q 262 GLN cc_start: 0.9351 (mm-40) cc_final: 0.9088 (mm110) REVERT: Q 270 LEU cc_start: 0.9799 (tp) cc_final: 0.9496 (mm) REVERT: R 80 LYS cc_start: 0.9114 (mmtm) cc_final: 0.8834 (mmtp) REVERT: R 86 MET cc_start: 0.9241 (ttp) cc_final: 0.8975 (ttp) REVERT: R 101 ASN cc_start: 0.8741 (m-40) cc_final: 0.8372 (m-40) REVERT: R 108 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8397 (mt-10) REVERT: R 129 CYS cc_start: 0.8724 (t) cc_final: 0.8390 (t) REVERT: R 134 GLU cc_start: 0.8749 (pt0) cc_final: 0.8264 (pt0) REVERT: R 136 LEU cc_start: 0.9589 (mt) cc_final: 0.9334 (mt) REVERT: R 167 GLN cc_start: 0.8972 (mt0) cc_final: 0.8687 (mp10) REVERT: R 184 GLU cc_start: 0.9139 (tt0) cc_final: 0.8867 (pt0) REVERT: R 187 ARG cc_start: 0.9356 (ptt90) cc_final: 0.8946 (ptt180) REVERT: R 191 GLU cc_start: 0.9212 (mt-10) cc_final: 0.8989 (mt-10) REVERT: R 195 ILE cc_start: 0.8462 (pt) cc_final: 0.8238 (pt) REVERT: R 235 LYS cc_start: 0.9213 (mttt) cc_final: 0.8869 (mmtt) REVERT: R 262 GLN cc_start: 0.9347 (mm-40) cc_final: 0.9123 (mm110) REVERT: S 80 LYS cc_start: 0.9111 (mmtm) cc_final: 0.8839 (mmtp) REVERT: S 86 MET cc_start: 0.9222 (ttp) cc_final: 0.8956 (ttp) REVERT: S 101 ASN cc_start: 0.8628 (m110) cc_final: 0.8327 (m-40) REVERT: S 108 GLU cc_start: 0.8653 (mt-10) cc_final: 0.8353 (mt-10) REVERT: S 129 CYS cc_start: 0.8727 (t) cc_final: 0.8389 (t) REVERT: S 134 GLU cc_start: 0.8754 (pt0) cc_final: 0.8286 (pt0) REVERT: S 136 LEU cc_start: 0.9573 (mt) cc_final: 0.9316 (mt) REVERT: S 167 GLN cc_start: 0.8959 (mt0) cc_final: 0.8694 (mp10) REVERT: S 184 GLU cc_start: 0.9142 (tt0) cc_final: 0.8863 (pt0) REVERT: S 187 ARG cc_start: 0.9343 (ptt90) cc_final: 0.8934 (ptt180) REVERT: S 191 GLU cc_start: 0.9196 (mt-10) cc_final: 0.8979 (mt-10) REVERT: S 195 ILE cc_start: 0.8452 (pt) cc_final: 0.8236 (pt) REVERT: S 200 MET cc_start: 0.8957 (mmm) cc_final: 0.8727 (mmm) REVERT: S 235 LYS cc_start: 0.9206 (mttt) cc_final: 0.8859 (mmtt) REVERT: S 262 GLN cc_start: 0.9350 (mm-40) cc_final: 0.9126 (mm110) REVERT: T 80 LYS cc_start: 0.9132 (mmtm) cc_final: 0.8853 (mmtp) REVERT: T 86 MET cc_start: 0.9239 (ttp) cc_final: 0.8978 (ttp) REVERT: T 101 ASN cc_start: 0.8660 (m110) cc_final: 0.8348 (m-40) REVERT: T 108 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8358 (mt-10) REVERT: T 129 CYS cc_start: 0.8753 (t) cc_final: 0.8431 (t) REVERT: T 134 GLU cc_start: 0.8773 (pt0) cc_final: 0.8318 (pt0) REVERT: T 136 LEU cc_start: 0.9590 (mt) cc_final: 0.9332 (mt) REVERT: T 167 GLN cc_start: 0.8981 (mt0) cc_final: 0.8695 (mp10) REVERT: T 184 GLU cc_start: 0.9138 (tt0) cc_final: 0.8880 (pt0) REVERT: T 187 ARG cc_start: 0.9353 (ptt90) cc_final: 0.8941 (ptt180) REVERT: T 191 GLU cc_start: 0.9197 (mt-10) cc_final: 0.8987 (mt-10) REVERT: T 195 ILE cc_start: 0.8466 (pt) cc_final: 0.8243 (pt) REVERT: T 235 LYS cc_start: 0.9206 (mttt) cc_final: 0.8870 (mmtt) REVERT: T 262 GLN cc_start: 0.9333 (mm-40) cc_final: 0.9109 (mm110) outliers start: 4 outliers final: 0 residues processed: 1477 average time/residue: 0.2631 time to fit residues: 612.4479 Evaluate side-chains 1218 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1218 time to evaluate : 1.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 359 optimal weight: 20.0000 chunk 54 optimal weight: 4.9990 chunk 33 optimal weight: 0.0670 chunk 27 optimal weight: 0.7980 chunk 141 optimal weight: 10.0000 chunk 245 optimal weight: 2.9990 chunk 238 optimal weight: 2.9990 chunk 183 optimal weight: 10.0000 chunk 149 optimal weight: 8.9990 chunk 144 optimal weight: 0.5980 chunk 162 optimal weight: 0.1980 overall best weight: 0.9320 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 77 GLN C 77 GLN D 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN N 258 GLN O 81 GLN Q 177 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4053 r_free = 0.4053 target = 0.107325 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.076857 restraints weight = 104232.547| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.079056 restraints weight = 78558.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.080841 restraints weight = 64709.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3661 r_free = 0.3661 target = 0.082138 restraints weight = 56094.731| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.083119 restraints weight = 50418.428| |-----------------------------------------------------------------------------| r_work (final): 0.3670 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.6131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 38140 Z= 0.124 Angle : 0.735 8.982 51580 Z= 0.342 Chirality : 0.044 0.367 5940 Planarity : 0.005 0.109 6600 Dihedral : 9.889 135.951 5380 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 16.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.48 % Favored : 96.52 % Rotamer: Outliers : 0.08 % Allowed : 1.16 % Favored : 98.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.63 (0.13), residues: 4620 helix: 0.91 (0.09), residues: 2780 sheet: -1.28 (0.18), residues: 680 loop : 0.72 (0.24), residues: 1160 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG N 275 TYR 0.011 0.001 TYR L 113 PHE 0.022 0.002 PHE F 73 TRP 0.020 0.001 TRP G 83 HIS 0.009 0.001 HIS G 272 Details of bonding type rmsd covalent geometry : bond 0.00273 (38140) covalent geometry : angle 0.73514 (51580) hydrogen bonds : bond 0.02847 ( 2120) hydrogen bonds : angle 4.26655 ( 6240) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1510 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1507 time to evaluate : 1.630 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 86 MET cc_start: 0.9118 (ttm) cc_final: 0.8849 (ttp) REVERT: A 108 GLU cc_start: 0.8779 (tp30) cc_final: 0.8346 (tp30) REVERT: A 134 GLU cc_start: 0.8826 (pt0) cc_final: 0.8389 (pt0) REVERT: A 136 LEU cc_start: 0.9602 (mt) cc_final: 0.9371 (mt) REVERT: A 155 LEU cc_start: 0.9638 (tp) cc_final: 0.9384 (tp) REVERT: A 167 GLN cc_start: 0.8949 (mt0) cc_final: 0.8692 (tt0) REVERT: A 184 GLU cc_start: 0.9138 (tt0) cc_final: 0.8787 (pt0) REVERT: A 186 LEU cc_start: 0.9683 (mp) cc_final: 0.9428 (mp) REVERT: A 187 ARG cc_start: 0.9226 (ptt90) cc_final: 0.8656 (ptm-80) REVERT: A 190 GLN cc_start: 0.9271 (pp30) cc_final: 0.9056 (pp30) REVERT: A 191 GLU cc_start: 0.9110 (tt0) cc_final: 0.8612 (pt0) REVERT: A 218 PHE cc_start: 0.5387 (m-80) cc_final: 0.4987 (m-80) REVERT: A 240 LYS cc_start: 0.9714 (tppp) cc_final: 0.9396 (tptp) REVERT: A 258 GLN cc_start: 0.9210 (tt0) cc_final: 0.8847 (mt0) REVERT: A 262 GLN cc_start: 0.9427 (mm110) cc_final: 0.9217 (mm110) REVERT: A 270 LEU cc_start: 0.9755 (tp) cc_final: 0.9460 (mt) REVERT: B 85 SER cc_start: 0.9290 (t) cc_final: 0.8962 (p) REVERT: B 101 ASN cc_start: 0.8884 (m110) cc_final: 0.8568 (m110) REVERT: B 134 GLU cc_start: 0.8769 (pt0) cc_final: 0.8361 (pt0) REVERT: B 167 GLN cc_start: 0.9014 (mt0) cc_final: 0.8737 (tt0) REVERT: B 173 ASP cc_start: 0.8904 (t0) cc_final: 0.8647 (t0) REVERT: B 187 ARG cc_start: 0.9085 (ptt90) cc_final: 0.8822 (ptt180) REVERT: B 190 GLN cc_start: 0.9323 (pp30) cc_final: 0.8965 (pp30) REVERT: B 191 GLU cc_start: 0.9187 (tt0) cc_final: 0.8741 (pt0) REVERT: B 195 ILE cc_start: 0.8361 (pt) cc_final: 0.7698 (mm) REVERT: B 218 PHE cc_start: 0.5249 (m-80) cc_final: 0.4945 (m-80) REVERT: B 258 GLN cc_start: 0.9388 (pt0) cc_final: 0.9146 (pt0) REVERT: B 262 GLN cc_start: 0.9290 (mm-40) cc_final: 0.9065 (mm110) REVERT: B 270 LEU cc_start: 0.9773 (tp) cc_final: 0.9522 (mt) REVERT: C 81 GLN cc_start: 0.9366 (tt0) cc_final: 0.9126 (pp30) REVERT: C 85 SER cc_start: 0.9378 (t) cc_final: 0.9064 (p) REVERT: C 86 MET cc_start: 0.9155 (ttp) cc_final: 0.8924 (ttp) REVERT: C 134 GLU cc_start: 0.8793 (pt0) cc_final: 0.8357 (pt0) REVERT: C 155 LEU cc_start: 0.9640 (tp) cc_final: 0.9432 (tp) REVERT: C 167 GLN cc_start: 0.8992 (mt0) cc_final: 0.8737 (tt0) REVERT: C 187 ARG cc_start: 0.9078 (ptt90) cc_final: 0.8704 (ptt180) REVERT: C 190 GLN cc_start: 0.9332 (pp30) cc_final: 0.8858 (pp30) REVERT: C 191 GLU cc_start: 0.9179 (tt0) cc_final: 0.8674 (pt0) REVERT: C 195 ILE cc_start: 0.8458 (pt) cc_final: 0.7739 (mm) REVERT: C 218 PHE cc_start: 0.5230 (m-80) cc_final: 0.4893 (m-80) REVERT: C 258 GLN cc_start: 0.9540 (mt0) cc_final: 0.9335 (mt0) REVERT: C 262 GLN cc_start: 0.9323 (mm-40) cc_final: 0.9093 (mm110) REVERT: C 267 LEU cc_start: 0.9343 (mt) cc_final: 0.9104 (mt) REVERT: C 270 LEU cc_start: 0.9731 (tp) cc_final: 0.9425 (mt) REVERT: D 134 GLU cc_start: 0.8812 (pt0) cc_final: 0.8376 (pt0) REVERT: D 155 LEU cc_start: 0.9638 (tp) cc_final: 0.9396 (tp) REVERT: D 184 GLU cc_start: 0.9070 (pt0) cc_final: 0.8855 (pt0) REVERT: D 187 ARG cc_start: 0.9094 (ptt90) cc_final: 0.8853 (ptt180) REVERT: D 188 LEU cc_start: 0.9413 (mt) cc_final: 0.9199 (pp) REVERT: D 191 GLU cc_start: 0.9198 (tt0) cc_final: 0.8679 (pt0) REVERT: D 258 GLN cc_start: 0.9383 (pt0) cc_final: 0.9142 (pt0) REVERT: D 262 GLN cc_start: 0.9295 (mm-40) cc_final: 0.9067 (mm110) REVERT: D 270 LEU cc_start: 0.9740 (tp) cc_final: 0.9449 (mt) REVERT: E 80 LYS cc_start: 0.8856 (mppt) cc_final: 0.8595 (mmtp) REVERT: E 85 SER cc_start: 0.9317 (t) cc_final: 0.9058 (p) REVERT: E 101 ASN cc_start: 0.8811 (m110) cc_final: 0.8524 (m110) REVERT: E 129 CYS cc_start: 0.8818 (t) cc_final: 0.8274 (m) REVERT: E 136 LEU cc_start: 0.9636 (mt) cc_final: 0.9407 (mt) REVERT: E 155 LEU cc_start: 0.9608 (tp) cc_final: 0.9400 (tp) REVERT: E 167 GLN cc_start: 0.8940 (mt0) cc_final: 0.8692 (mp10) REVERT: E 187 ARG cc_start: 0.9243 (ptt90) cc_final: 0.8829 (ptt180) REVERT: E 195 ILE cc_start: 0.8189 (pt) cc_final: 0.7955 (pt) REVERT: E 235 LYS cc_start: 0.9293 (mttt) cc_final: 0.8861 (mmtt) REVERT: E 270 LEU cc_start: 0.9735 (tp) cc_final: 0.9485 (mm) REVERT: F 80 LYS cc_start: 0.8821 (mppt) cc_final: 0.8574 (mmtp) REVERT: F 85 SER cc_start: 0.9345 (t) cc_final: 0.9076 (p) REVERT: F 86 MET cc_start: 0.9195 (mtp) cc_final: 0.8950 (ttp) REVERT: F 101 ASN cc_start: 0.8798 (m-40) cc_final: 0.8490 (m110) REVERT: F 134 GLU cc_start: 0.8814 (pt0) cc_final: 0.8321 (pt0) REVERT: F 136 LEU cc_start: 0.9634 (mt) cc_final: 0.9396 (mt) REVERT: F 155 LEU cc_start: 0.9631 (tp) cc_final: 0.9431 (tp) REVERT: F 167 GLN cc_start: 0.8942 (mt0) cc_final: 0.8698 (mp10) REVERT: F 187 ARG cc_start: 0.9164 (ptt90) cc_final: 0.8810 (ptt180) REVERT: F 195 ILE cc_start: 0.8179 (pt) cc_final: 0.7968 (pt) REVERT: F 235 LYS cc_start: 0.9291 (mttt) cc_final: 0.8876 (mmtt) REVERT: G 77 GLN cc_start: 0.9332 (tm-30) cc_final: 0.9069 (tm-30) REVERT: G 83 TRP cc_start: 0.8667 (m100) cc_final: 0.8260 (m100) REVERT: G 86 MET cc_start: 0.9227 (mtp) cc_final: 0.8910 (ttp) REVERT: G 101 ASN cc_start: 0.8752 (m110) cc_final: 0.8478 (m110) REVERT: G 129 CYS cc_start: 0.8899 (t) cc_final: 0.8566 (t) REVERT: G 134 GLU cc_start: 0.8933 (pt0) cc_final: 0.8401 (pt0) REVERT: G 136 LEU cc_start: 0.9625 (mt) cc_final: 0.9383 (mt) REVERT: G 167 GLN cc_start: 0.8958 (mt0) cc_final: 0.8724 (mp10) REVERT: G 173 ASP cc_start: 0.8941 (t0) cc_final: 0.8483 (t0) REVERT: G 184 GLU cc_start: 0.9124 (tt0) cc_final: 0.8789 (pt0) REVERT: G 187 ARG cc_start: 0.9313 (ptt90) cc_final: 0.8940 (ptm-80) REVERT: G 195 ILE cc_start: 0.8230 (pt) cc_final: 0.8012 (pt) REVERT: G 218 PHE cc_start: 0.5178 (m-80) cc_final: 0.4926 (m-80) REVERT: G 270 LEU cc_start: 0.9756 (tp) cc_final: 0.9540 (mp) REVERT: G 271 ASN cc_start: 0.9383 (t0) cc_final: 0.9035 (p0) REVERT: H 83 TRP cc_start: 0.8987 (m-10) cc_final: 0.8779 (m100) REVERT: H 101 ASN cc_start: 0.8783 (m110) cc_final: 0.8513 (m110) REVERT: H 134 GLU cc_start: 0.8839 (pt0) cc_final: 0.8378 (pt0) REVERT: H 136 LEU cc_start: 0.9631 (mt) cc_final: 0.9398 (mt) REVERT: H 163 LEU cc_start: 0.8761 (tp) cc_final: 0.8505 (tp) REVERT: H 167 GLN cc_start: 0.9066 (mt0) cc_final: 0.8808 (mp10) REVERT: H 184 GLU cc_start: 0.9097 (tt0) cc_final: 0.8748 (mp0) REVERT: H 187 ARG cc_start: 0.9246 (ptt90) cc_final: 0.8797 (ptt180) REVERT: H 190 GLN cc_start: 0.9244 (pp30) cc_final: 0.9006 (pp30) REVERT: H 191 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8474 (mt-10) REVERT: H 195 ILE cc_start: 0.8310 (pt) cc_final: 0.7970 (pt) REVERT: H 235 LYS cc_start: 0.9290 (mttt) cc_final: 0.8924 (mmtt) REVERT: I 77 GLN cc_start: 0.9340 (tm-30) cc_final: 0.9075 (tm-30) REVERT: I 83 TRP cc_start: 0.9069 (m-10) cc_final: 0.8307 (m100) REVERT: I 86 MET cc_start: 0.9070 (ttp) cc_final: 0.8789 (tmm) REVERT: I 101 ASN cc_start: 0.8578 (m110) cc_final: 0.8318 (m110) REVERT: I 136 LEU cc_start: 0.9575 (mt) cc_final: 0.9352 (mt) REVERT: I 145 MET cc_start: 0.8695 (mpp) cc_final: 0.8405 (mpp) REVERT: I 155 LEU cc_start: 0.9640 (tp) cc_final: 0.9432 (tp) REVERT: I 183 LEU cc_start: 0.9647 (tp) cc_final: 0.9431 (pp) REVERT: I 184 GLU cc_start: 0.9230 (pt0) cc_final: 0.8937 (pt0) REVERT: I 187 ARG cc_start: 0.9268 (ptt90) cc_final: 0.8637 (ptm-80) REVERT: I 191 GLU cc_start: 0.9156 (tt0) cc_final: 0.8691 (pt0) REVERT: I 258 GLN cc_start: 0.9203 (tt0) cc_final: 0.8976 (mt0) REVERT: I 270 LEU cc_start: 0.9735 (tp) cc_final: 0.9466 (mp) REVERT: I 271 ASN cc_start: 0.9482 (t0) cc_final: 0.9194 (t0) REVERT: J 76 THR cc_start: 0.8187 (p) cc_final: 0.7786 (p) REVERT: J 77 GLN cc_start: 0.9311 (tm-30) cc_final: 0.8342 (tm-30) REVERT: J 83 TRP cc_start: 0.8820 (m100) cc_final: 0.8354 (m100) REVERT: J 101 ASN cc_start: 0.8638 (m110) cc_final: 0.8346 (m110) REVERT: J 108 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8369 (mt-10) REVERT: J 134 GLU cc_start: 0.8975 (pt0) cc_final: 0.8423 (pt0) REVERT: J 145 MET cc_start: 0.8774 (mpp) cc_final: 0.8320 (mpp) REVERT: J 184 GLU cc_start: 0.9107 (tt0) cc_final: 0.8833 (pt0) REVERT: J 187 ARG cc_start: 0.9183 (ptt90) cc_final: 0.8547 (ptm-80) REVERT: J 191 GLU cc_start: 0.9060 (tt0) cc_final: 0.8578 (pt0) REVERT: J 218 PHE cc_start: 0.5119 (m-80) cc_final: 0.4790 (m-80) REVERT: J 227 LYS cc_start: 0.8403 (tptp) cc_final: 0.7571 (tptp) REVERT: J 235 LYS cc_start: 0.9243 (mttt) cc_final: 0.8994 (ptmt) REVERT: J 258 GLN cc_start: 0.9258 (pt0) cc_final: 0.9043 (pt0) REVERT: J 262 GLN cc_start: 0.9362 (mm110) cc_final: 0.9141 (mm110) REVERT: K 77 GLN cc_start: 0.9396 (tm-30) cc_final: 0.9080 (tm-30) REVERT: K 86 MET cc_start: 0.9028 (ttp) cc_final: 0.8744 (tmm) REVERT: K 101 ASN cc_start: 0.8573 (m110) cc_final: 0.8278 (m110) REVERT: K 108 GLU cc_start: 0.8732 (mt-10) cc_final: 0.8349 (mt-10) REVERT: K 134 GLU cc_start: 0.8816 (pt0) cc_final: 0.8602 (pt0) REVERT: K 136 LEU cc_start: 0.9590 (mt) cc_final: 0.9370 (mt) REVERT: K 145 MET cc_start: 0.8703 (mpp) cc_final: 0.8388 (mpp) REVERT: K 155 LEU cc_start: 0.9645 (tp) cc_final: 0.9441 (tp) REVERT: K 183 LEU cc_start: 0.9654 (tp) cc_final: 0.9448 (pp) REVERT: K 184 GLU cc_start: 0.9161 (pt0) cc_final: 0.8906 (pt0) REVERT: K 187 ARG cc_start: 0.8998 (ptt90) cc_final: 0.8690 (ptt180) REVERT: K 191 GLU cc_start: 0.9123 (tt0) cc_final: 0.8631 (pt0) REVERT: K 227 LYS cc_start: 0.8579 (tptp) cc_final: 0.7722 (tptp) REVERT: K 258 GLN cc_start: 0.9208 (tt0) cc_final: 0.8860 (mt0) REVERT: K 270 LEU cc_start: 0.9734 (tp) cc_final: 0.9507 (mp) REVERT: K 284 LYS cc_start: 0.8353 (mppt) cc_final: 0.8114 (mmtm) REVERT: L 80 LYS cc_start: 0.8796 (mppt) cc_final: 0.8451 (mmtp) REVERT: L 101 ASN cc_start: 0.8507 (m110) cc_final: 0.8199 (m110) REVERT: L 108 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8534 (mt-10) REVERT: L 134 GLU cc_start: 0.8850 (pt0) cc_final: 0.8607 (pt0) REVERT: L 136 LEU cc_start: 0.9582 (mt) cc_final: 0.9370 (mt) REVERT: L 145 MET cc_start: 0.8712 (mpp) cc_final: 0.8404 (mpp) REVERT: L 173 ASP cc_start: 0.8716 (t0) cc_final: 0.8464 (t0) REVERT: L 187 ARG cc_start: 0.9093 (ptt90) cc_final: 0.8684 (ptt180) REVERT: L 191 GLU cc_start: 0.9095 (tt0) cc_final: 0.8598 (pt0) REVERT: L 218 PHE cc_start: 0.5297 (m-80) cc_final: 0.5006 (m-80) REVERT: L 235 LYS cc_start: 0.9251 (mttt) cc_final: 0.8859 (mmtt) REVERT: L 258 GLN cc_start: 0.9255 (pt0) cc_final: 0.9031 (pt0) REVERT: L 270 LEU cc_start: 0.9743 (tp) cc_final: 0.9486 (mp) REVERT: M 86 MET cc_start: 0.9143 (ttp) cc_final: 0.8763 (ttp) REVERT: M 101 ASN cc_start: 0.8786 (m110) cc_final: 0.8527 (m110) REVERT: M 134 GLU cc_start: 0.8909 (pt0) cc_final: 0.8550 (pt0) REVERT: M 136 LEU cc_start: 0.9614 (mt) cc_final: 0.9406 (mt) REVERT: M 167 GLN cc_start: 0.8928 (mt0) cc_final: 0.8473 (tt0) REVERT: M 184 GLU cc_start: 0.9141 (tt0) cc_final: 0.8734 (pt0) REVERT: M 187 ARG cc_start: 0.9145 (ptt90) cc_final: 0.8727 (ptm-80) REVERT: M 218 PHE cc_start: 0.4983 (m-80) cc_final: 0.4548 (m-80) REVERT: M 221 LEU cc_start: 0.8691 (tp) cc_final: 0.8276 (tp) REVERT: M 270 LEU cc_start: 0.9763 (tp) cc_final: 0.9546 (mp) REVERT: N 83 TRP cc_start: 0.9087 (m-10) cc_final: 0.8515 (m100) REVERT: N 86 MET cc_start: 0.9134 (ttp) cc_final: 0.8317 (tmm) REVERT: N 101 ASN cc_start: 0.8812 (m110) cc_final: 0.8592 (m110) REVERT: N 134 GLU cc_start: 0.8928 (pt0) cc_final: 0.8602 (pt0) REVERT: N 167 GLN cc_start: 0.8904 (mt0) cc_final: 0.8496 (tt0) REVERT: N 173 ASP cc_start: 0.8864 (t0) cc_final: 0.8568 (t0) REVERT: N 187 ARG cc_start: 0.9192 (ptt90) cc_final: 0.8694 (ptm-80) REVERT: N 191 GLU cc_start: 0.9163 (tt0) cc_final: 0.8698 (pt0) REVERT: N 270 LEU cc_start: 0.9770 (tp) cc_final: 0.9538 (mm) REVERT: N 271 ASN cc_start: 0.9256 (t0) cc_final: 0.8855 (t0) REVERT: O 83 TRP cc_start: 0.9135 (m-10) cc_final: 0.8529 (m100) REVERT: O 101 ASN cc_start: 0.8836 (m110) cc_final: 0.8579 (m110) REVERT: O 134 GLU cc_start: 0.8963 (pt0) cc_final: 0.8646 (pt0) REVERT: O 136 LEU cc_start: 0.9628 (mt) cc_final: 0.9419 (mt) REVERT: O 173 ASP cc_start: 0.8911 (t0) cc_final: 0.8615 (t0) REVERT: O 187 ARG cc_start: 0.9208 (ptt90) cc_final: 0.8702 (ptm-80) REVERT: O 191 GLU cc_start: 0.9189 (tt0) cc_final: 0.8706 (pt0) REVERT: O 270 LEU cc_start: 0.9753 (tp) cc_final: 0.9531 (mp) REVERT: O 279 MET cc_start: 0.8510 (ttt) cc_final: 0.8051 (tmm) REVERT: P 83 TRP cc_start: 0.9137 (m-10) cc_final: 0.8536 (m100) REVERT: P 101 ASN cc_start: 0.8788 (m110) cc_final: 0.8533 (m110) REVERT: P 134 GLU cc_start: 0.8939 (pt0) cc_final: 0.8609 (pt0) REVERT: P 173 ASP cc_start: 0.8871 (t0) cc_final: 0.8578 (t0) REVERT: P 187 ARG cc_start: 0.9217 (ptt90) cc_final: 0.8723 (ptm-80) REVERT: P 191 GLU cc_start: 0.9185 (tt0) cc_final: 0.8708 (pt0) REVERT: P 270 LEU cc_start: 0.9763 (tp) cc_final: 0.9537 (mp) REVERT: Q 77 GLN cc_start: 0.9336 (tm-30) cc_final: 0.9070 (tm-30) REVERT: Q 101 ASN cc_start: 0.8847 (m-40) cc_final: 0.8538 (m110) REVERT: Q 108 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8572 (mt-10) REVERT: Q 123 ILE cc_start: 0.9361 (pt) cc_final: 0.9103 (pt) REVERT: Q 129 CYS cc_start: 0.8873 (t) cc_final: 0.8484 (m) REVERT: Q 134 GLU cc_start: 0.8865 (pt0) cc_final: 0.8617 (pt0) REVERT: Q 136 LEU cc_start: 0.9527 (mt) cc_final: 0.9308 (mt) REVERT: Q 184 GLU cc_start: 0.9093 (tt0) cc_final: 0.8776 (pt0) REVERT: Q 187 ARG cc_start: 0.9214 (ptt90) cc_final: 0.8614 (ptt180) REVERT: Q 190 GLN cc_start: 0.9307 (pp30) cc_final: 0.9071 (pp30) REVERT: Q 191 GLU cc_start: 0.9219 (tt0) cc_final: 0.8831 (pt0) REVERT: Q 262 GLN cc_start: 0.9324 (mm-40) cc_final: 0.8945 (mm110) REVERT: Q 270 LEU cc_start: 0.9800 (tp) cc_final: 0.9497 (mm) REVERT: R 80 LYS cc_start: 0.9132 (mmtm) cc_final: 0.8868 (mmtp) REVERT: R 86 MET cc_start: 0.9249 (ttp) cc_final: 0.8848 (ttp) REVERT: R 101 ASN cc_start: 0.8660 (m-40) cc_final: 0.8326 (m-40) REVERT: R 108 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8288 (mt-10) REVERT: R 129 CYS cc_start: 0.8760 (t) cc_final: 0.8436 (t) REVERT: R 134 GLU cc_start: 0.8738 (pt0) cc_final: 0.8219 (pt0) REVERT: R 136 LEU cc_start: 0.9550 (mt) cc_final: 0.9320 (mt) REVERT: R 187 ARG cc_start: 0.9315 (ptt90) cc_final: 0.9015 (ptt180) REVERT: R 200 MET cc_start: 0.8910 (mmm) cc_final: 0.8701 (mmm) REVERT: R 235 LYS cc_start: 0.9208 (mttt) cc_final: 0.8909 (mmtt) REVERT: R 262 GLN cc_start: 0.9318 (mm-40) cc_final: 0.9094 (mm110) REVERT: S 80 LYS cc_start: 0.9125 (mmtm) cc_final: 0.8852 (mmtp) REVERT: S 86 MET cc_start: 0.9248 (ttp) cc_final: 0.8846 (ttp) REVERT: S 101 ASN cc_start: 0.8626 (m110) cc_final: 0.8325 (m110) REVERT: S 108 GLU cc_start: 0.8519 (mt-10) cc_final: 0.8260 (mt-10) REVERT: S 129 CYS cc_start: 0.8818 (t) cc_final: 0.8480 (t) REVERT: S 134 GLU cc_start: 0.8759 (pt0) cc_final: 0.8262 (pt0) REVERT: S 136 LEU cc_start: 0.9547 (mt) cc_final: 0.9318 (mt) REVERT: S 187 ARG cc_start: 0.9308 (ptt90) cc_final: 0.9025 (ptt180) REVERT: S 200 MET cc_start: 0.8990 (mmm) cc_final: 0.8755 (mmm) REVERT: S 235 LYS cc_start: 0.9208 (mttt) cc_final: 0.8920 (mmtt) REVERT: S 262 GLN cc_start: 0.9317 (mm-40) cc_final: 0.9093 (mm110) REVERT: T 80 LYS cc_start: 0.9141 (mmtm) cc_final: 0.8864 (mmtp) REVERT: T 86 MET cc_start: 0.9231 (ttp) cc_final: 0.8843 (ttp) REVERT: T 101 ASN cc_start: 0.8603 (m110) cc_final: 0.8300 (m110) REVERT: T 108 GLU cc_start: 0.8533 (mt-10) cc_final: 0.8249 (mt-10) REVERT: T 129 CYS cc_start: 0.8797 (t) cc_final: 0.8480 (t) REVERT: T 134 GLU cc_start: 0.8762 (pt0) cc_final: 0.8268 (pt0) REVERT: T 136 LEU cc_start: 0.9553 (mt) cc_final: 0.9320 (mt) REVERT: T 187 ARG cc_start: 0.9316 (ptt90) cc_final: 0.9028 (ptt180) REVERT: T 200 MET cc_start: 0.8926 (mmm) cc_final: 0.8671 (mmm) REVERT: T 235 LYS cc_start: 0.9211 (mttt) cc_final: 0.8924 (mmtt) REVERT: T 262 GLN cc_start: 0.9300 (mm-40) cc_final: 0.9083 (mm110) outliers start: 3 outliers final: 0 residues processed: 1510 average time/residue: 0.2668 time to fit residues: 639.1873 Evaluate side-chains 1263 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1263 time to evaluate : 1.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 373 optimal weight: 7.9990 chunk 160 optimal weight: 0.9990 chunk 278 optimal weight: 5.9990 chunk 88 optimal weight: 5.9990 chunk 450 optimal weight: 10.0000 chunk 446 optimal weight: 0.9990 chunk 328 optimal weight: 0.6980 chunk 386 optimal weight: 6.9990 chunk 236 optimal weight: 0.9980 chunk 89 optimal weight: 1.9990 chunk 73 optimal weight: 3.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 282 HIS N 77 GLN O 77 GLN P 77 GLN R 258 GLN S 258 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4083 r_free = 0.4083 target = 0.107903 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.078029 restraints weight = 103254.594| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.080401 restraints weight = 76935.821| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.082333 restraints weight = 62718.885| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.083785 restraints weight = 53646.227| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.084822 restraints weight = 47610.133| |-----------------------------------------------------------------------------| r_work (final): 0.3690 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.6358 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 38140 Z= 0.126 Angle : 0.743 8.673 51580 Z= 0.346 Chirality : 0.043 0.215 5940 Planarity : 0.005 0.113 6600 Dihedral : 9.849 139.730 5380 Min Nonbonded Distance : 2.375 Molprobity Statistics. All-atom Clashscore : 15.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 0.10 % Allowed : 0.76 % Favored : 99.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.61 (0.13), residues: 4620 helix: 0.91 (0.09), residues: 2760 sheet: -1.33 (0.18), residues: 680 loop : 0.70 (0.24), residues: 1180 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG N 275 TYR 0.023 0.002 TYR N 206 PHE 0.021 0.002 PHE F 73 TRP 0.015 0.001 TRP A 121 HIS 0.009 0.001 HIS I 282 Details of bonding type rmsd covalent geometry : bond 0.00275 (38140) covalent geometry : angle 0.74336 (51580) hydrogen bonds : bond 0.02795 ( 2120) hydrogen bonds : angle 4.27264 ( 6240) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1498 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1494 time to evaluate : 1.597 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 86 MET cc_start: 0.9106 (ttm) cc_final: 0.8852 (ttp) REVERT: A 108 GLU cc_start: 0.8623 (tp30) cc_final: 0.8194 (tp30) REVERT: A 134 GLU cc_start: 0.8868 (pt0) cc_final: 0.8370 (pt0) REVERT: A 136 LEU cc_start: 0.9586 (mt) cc_final: 0.9349 (mt) REVERT: A 142 GLU cc_start: 0.8064 (tp30) cc_final: 0.7392 (tp30) REVERT: A 155 LEU cc_start: 0.9658 (tp) cc_final: 0.9408 (tp) REVERT: A 184 GLU cc_start: 0.9141 (tt0) cc_final: 0.8793 (pt0) REVERT: A 186 LEU cc_start: 0.9661 (mp) cc_final: 0.9412 (mp) REVERT: A 187 ARG cc_start: 0.9214 (ptt90) cc_final: 0.8700 (ptm-80) REVERT: A 191 GLU cc_start: 0.9094 (tt0) cc_final: 0.8599 (pt0) REVERT: A 218 PHE cc_start: 0.5372 (m-80) cc_final: 0.5015 (m-80) REVERT: A 240 LYS cc_start: 0.9714 (tppp) cc_final: 0.9389 (tptp) REVERT: A 258 GLN cc_start: 0.9224 (tt0) cc_final: 0.8840 (mt0) REVERT: A 262 GLN cc_start: 0.9423 (mm110) cc_final: 0.9219 (mm110) REVERT: A 270 LEU cc_start: 0.9731 (tp) cc_final: 0.9435 (mt) REVERT: B 85 SER cc_start: 0.9263 (t) cc_final: 0.8956 (p) REVERT: B 101 ASN cc_start: 0.8841 (m110) cc_final: 0.8522 (m110) REVERT: B 123 ILE cc_start: 0.9418 (pt) cc_final: 0.9097 (pt) REVERT: B 134 GLU cc_start: 0.8821 (pt0) cc_final: 0.8307 (pt0) REVERT: B 167 GLN cc_start: 0.8992 (mt0) cc_final: 0.8739 (tt0) REVERT: B 173 ASP cc_start: 0.8869 (t0) cc_final: 0.8665 (t0) REVERT: B 184 GLU cc_start: 0.9179 (pt0) cc_final: 0.8905 (pt0) REVERT: B 187 ARG cc_start: 0.9107 (ptt90) cc_final: 0.8816 (ptt180) REVERT: B 190 GLN cc_start: 0.9299 (pp30) cc_final: 0.8935 (pp30) REVERT: B 191 GLU cc_start: 0.9167 (tt0) cc_final: 0.8693 (pt0) REVERT: B 195 ILE cc_start: 0.8425 (pt) cc_final: 0.7702 (mm) REVERT: B 218 PHE cc_start: 0.5186 (m-80) cc_final: 0.4896 (m-80) REVERT: B 258 GLN cc_start: 0.9362 (pt0) cc_final: 0.9121 (pt0) REVERT: B 262 GLN cc_start: 0.9273 (mm-40) cc_final: 0.9056 (mm110) REVERT: B 270 LEU cc_start: 0.9753 (tp) cc_final: 0.9528 (mt) REVERT: C 81 GLN cc_start: 0.9383 (tt0) cc_final: 0.9147 (pp30) REVERT: C 85 SER cc_start: 0.9402 (t) cc_final: 0.9086 (p) REVERT: C 134 GLU cc_start: 0.8811 (pt0) cc_final: 0.8310 (pt0) REVERT: C 155 LEU cc_start: 0.9657 (tp) cc_final: 0.9428 (tp) REVERT: C 167 GLN cc_start: 0.8956 (mt0) cc_final: 0.8736 (tt0) REVERT: C 186 LEU cc_start: 0.9659 (mp) cc_final: 0.9428 (mp) REVERT: C 187 ARG cc_start: 0.9065 (ptt90) cc_final: 0.8785 (ptm160) REVERT: C 191 GLU cc_start: 0.9146 (tt0) cc_final: 0.8691 (pt0) REVERT: C 258 GLN cc_start: 0.9526 (mt0) cc_final: 0.9292 (mt0) REVERT: C 262 GLN cc_start: 0.9314 (mm-40) cc_final: 0.9103 (mm110) REVERT: C 267 LEU cc_start: 0.9235 (mt) cc_final: 0.8994 (mt) REVERT: C 270 LEU cc_start: 0.9719 (tp) cc_final: 0.9415 (mt) REVERT: D 86 MET cc_start: 0.9004 (ttp) cc_final: 0.8631 (ttp) REVERT: D 123 ILE cc_start: 0.9409 (pt) cc_final: 0.9047 (pt) REVERT: D 134 GLU cc_start: 0.8830 (pt0) cc_final: 0.8343 (pt0) REVERT: D 155 LEU cc_start: 0.9645 (tp) cc_final: 0.9397 (tp) REVERT: D 187 ARG cc_start: 0.9200 (ptt90) cc_final: 0.8979 (ptt180) REVERT: D 191 GLU cc_start: 0.9208 (tt0) cc_final: 0.8683 (pt0) REVERT: D 258 GLN cc_start: 0.9378 (pt0) cc_final: 0.9134 (pt0) REVERT: D 262 GLN cc_start: 0.9274 (mm-40) cc_final: 0.9057 (mm110) REVERT: D 270 LEU cc_start: 0.9721 (tp) cc_final: 0.9448 (mt) REVERT: E 80 LYS cc_start: 0.8875 (mppt) cc_final: 0.8511 (mmtp) REVERT: E 85 SER cc_start: 0.9349 (t) cc_final: 0.9082 (p) REVERT: E 86 MET cc_start: 0.9025 (mtm) cc_final: 0.8273 (mtp) REVERT: E 101 ASN cc_start: 0.8756 (m110) cc_final: 0.8458 (m110) REVERT: E 134 GLU cc_start: 0.9108 (pt0) cc_final: 0.8705 (pt0) REVERT: E 136 LEU cc_start: 0.9604 (mt) cc_final: 0.9364 (mt) REVERT: E 155 LEU cc_start: 0.9596 (tp) cc_final: 0.9339 (tp) REVERT: E 167 GLN cc_start: 0.8932 (mt0) cc_final: 0.8685 (mp10) REVERT: E 173 ASP cc_start: 0.8770 (t0) cc_final: 0.8510 (t0) REVERT: E 183 LEU cc_start: 0.9695 (tp) cc_final: 0.9488 (pp) REVERT: E 184 GLU cc_start: 0.9126 (tt0) cc_final: 0.8738 (pt0) REVERT: E 187 ARG cc_start: 0.9293 (ptt90) cc_final: 0.8964 (ptt180) REVERT: E 195 ILE cc_start: 0.8221 (pt) cc_final: 0.7957 (pt) REVERT: E 235 LYS cc_start: 0.9276 (mttt) cc_final: 0.8869 (mmtt) REVERT: E 270 LEU cc_start: 0.9698 (tp) cc_final: 0.9463 (mp) REVERT: E 271 ASN cc_start: 0.9157 (t0) cc_final: 0.8812 (t0) REVERT: F 80 LYS cc_start: 0.8825 (mppt) cc_final: 0.8482 (mmtp) REVERT: F 85 SER cc_start: 0.9334 (t) cc_final: 0.9071 (p) REVERT: F 86 MET cc_start: 0.9235 (mtp) cc_final: 0.8985 (ttp) REVERT: F 101 ASN cc_start: 0.8819 (m-40) cc_final: 0.8450 (m110) REVERT: F 129 CYS cc_start: 0.8808 (t) cc_final: 0.8460 (t) REVERT: F 134 GLU cc_start: 0.8889 (pt0) cc_final: 0.8373 (pt0) REVERT: F 136 LEU cc_start: 0.9626 (mt) cc_final: 0.9380 (mt) REVERT: F 143 LEU cc_start: 0.9074 (mt) cc_final: 0.8391 (tp) REVERT: F 155 LEU cc_start: 0.9631 (tp) cc_final: 0.9388 (tp) REVERT: F 167 GLN cc_start: 0.8925 (mt0) cc_final: 0.8639 (tt0) REVERT: F 173 ASP cc_start: 0.8859 (t0) cc_final: 0.8543 (t0) REVERT: F 187 ARG cc_start: 0.9231 (ptt90) cc_final: 0.8851 (ptt180) REVERT: F 190 GLN cc_start: 0.9297 (pp30) cc_final: 0.9051 (pp30) REVERT: F 191 GLU cc_start: 0.9166 (tt0) cc_final: 0.8813 (pt0) REVERT: F 195 ILE cc_start: 0.8270 (pt) cc_final: 0.8031 (pt) REVERT: F 235 LYS cc_start: 0.9286 (mttt) cc_final: 0.8888 (mmtt) REVERT: G 83 TRP cc_start: 0.8686 (m100) cc_final: 0.8162 (m100) REVERT: G 86 MET cc_start: 0.9226 (mtp) cc_final: 0.8912 (ttp) REVERT: G 101 ASN cc_start: 0.8766 (m110) cc_final: 0.8473 (m110) REVERT: G 129 CYS cc_start: 0.8891 (t) cc_final: 0.8431 (m) REVERT: G 134 GLU cc_start: 0.8867 (pt0) cc_final: 0.8602 (pt0) REVERT: G 136 LEU cc_start: 0.9618 (mt) cc_final: 0.9371 (mt) REVERT: G 143 LEU cc_start: 0.9067 (mt) cc_final: 0.8347 (tp) REVERT: G 155 LEU cc_start: 0.9615 (tp) cc_final: 0.9394 (tp) REVERT: G 167 GLN cc_start: 0.8929 (mt0) cc_final: 0.8702 (mp10) REVERT: G 173 ASP cc_start: 0.8988 (t0) cc_final: 0.8555 (t0) REVERT: G 184 GLU cc_start: 0.9166 (tt0) cc_final: 0.8800 (pt0) REVERT: G 186 LEU cc_start: 0.9597 (mp) cc_final: 0.9392 (mp) REVERT: G 187 ARG cc_start: 0.9344 (ptt90) cc_final: 0.8933 (ptm-80) REVERT: G 218 PHE cc_start: 0.5177 (m-80) cc_final: 0.4912 (m-80) REVERT: G 235 LYS cc_start: 0.9191 (mttt) cc_final: 0.8796 (mmtt) REVERT: G 260 ILE cc_start: 0.9502 (mt) cc_final: 0.9137 (mt) REVERT: G 262 GLN cc_start: 0.9419 (mm110) cc_final: 0.9219 (mm110) REVERT: G 270 LEU cc_start: 0.9759 (tp) cc_final: 0.9510 (mp) REVERT: G 271 ASN cc_start: 0.9414 (t0) cc_final: 0.9213 (t0) REVERT: G 297 PHE cc_start: 0.7795 (t80) cc_final: 0.7559 (t80) REVERT: H 83 TRP cc_start: 0.8955 (m-10) cc_final: 0.8636 (m100) REVERT: H 101 ASN cc_start: 0.8771 (m110) cc_final: 0.8479 (m110) REVERT: H 129 CYS cc_start: 0.8842 (t) cc_final: 0.8492 (t) REVERT: H 134 GLU cc_start: 0.8914 (pt0) cc_final: 0.8404 (pt0) REVERT: H 136 LEU cc_start: 0.9603 (mt) cc_final: 0.9388 (mt) REVERT: H 143 LEU cc_start: 0.9091 (mt) cc_final: 0.8341 (tp) REVERT: H 163 LEU cc_start: 0.8760 (tp) cc_final: 0.8547 (tp) REVERT: H 167 GLN cc_start: 0.9066 (mt0) cc_final: 0.8843 (mp10) REVERT: H 184 GLU cc_start: 0.9112 (tt0) cc_final: 0.8756 (mp0) REVERT: H 187 ARG cc_start: 0.9238 (ptt90) cc_final: 0.8852 (ptt180) REVERT: H 190 GLN cc_start: 0.9190 (pp30) cc_final: 0.8910 (pp30) REVERT: H 191 GLU cc_start: 0.9088 (mt-10) cc_final: 0.8477 (mt-10) REVERT: H 195 ILE cc_start: 0.8298 (pt) cc_final: 0.7935 (pt) REVERT: H 227 LYS cc_start: 0.8618 (tptp) cc_final: 0.7535 (tptp) REVERT: H 235 LYS cc_start: 0.9295 (mttt) cc_final: 0.8941 (mmtt) REVERT: I 77 GLN cc_start: 0.9356 (tm-30) cc_final: 0.9090 (tm-30) REVERT: I 101 ASN cc_start: 0.8564 (m110) cc_final: 0.8270 (m110) REVERT: I 134 GLU cc_start: 0.8787 (pt0) cc_final: 0.8431 (pt0) REVERT: I 136 LEU cc_start: 0.9559 (mt) cc_final: 0.9341 (mt) REVERT: I 145 MET cc_start: 0.8628 (mpp) cc_final: 0.8264 (mpp) REVERT: I 155 LEU cc_start: 0.9620 (tp) cc_final: 0.9403 (tp) REVERT: I 187 ARG cc_start: 0.9225 (ptt90) cc_final: 0.8622 (ptm-80) REVERT: I 191 GLU cc_start: 0.9135 (tt0) cc_final: 0.8617 (pt0) REVERT: I 227 LYS cc_start: 0.8522 (tptp) cc_final: 0.7672 (tptp) REVERT: I 258 GLN cc_start: 0.9177 (tt0) cc_final: 0.8804 (mt0) REVERT: I 270 LEU cc_start: 0.9733 (tp) cc_final: 0.9478 (mp) REVERT: I 271 ASN cc_start: 0.9475 (t0) cc_final: 0.9207 (t0) REVERT: J 77 GLN cc_start: 0.9387 (tm-30) cc_final: 0.9111 (tm-30) REVERT: J 83 TRP cc_start: 0.8737 (m100) cc_final: 0.8323 (m100) REVERT: J 101 ASN cc_start: 0.8537 (m110) cc_final: 0.8220 (m110) REVERT: J 108 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8336 (mt-10) REVERT: J 134 GLU cc_start: 0.8927 (pt0) cc_final: 0.8667 (pt0) REVERT: J 136 LEU cc_start: 0.9587 (mt) cc_final: 0.9386 (mt) REVERT: J 145 MET cc_start: 0.8754 (mpp) cc_final: 0.8346 (mpp) REVERT: J 184 GLU cc_start: 0.9109 (tt0) cc_final: 0.8818 (pt0) REVERT: J 187 ARG cc_start: 0.9186 (ptt90) cc_final: 0.8532 (ptm-80) REVERT: J 191 GLU cc_start: 0.9039 (tt0) cc_final: 0.8542 (pt0) REVERT: J 218 PHE cc_start: 0.5015 (m-80) cc_final: 0.4190 (m-80) REVERT: J 227 LYS cc_start: 0.8486 (tptp) cc_final: 0.7815 (tptp) REVERT: J 258 GLN cc_start: 0.9252 (pt0) cc_final: 0.9031 (pt0) REVERT: J 262 GLN cc_start: 0.9299 (mm110) cc_final: 0.9067 (mm110) REVERT: K 77 GLN cc_start: 0.9412 (tm-30) cc_final: 0.9087 (tm-30) REVERT: K 101 ASN cc_start: 0.8581 (m110) cc_final: 0.8261 (m110) REVERT: K 108 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8422 (mt-10) REVERT: K 134 GLU cc_start: 0.8847 (pt0) cc_final: 0.8595 (pt0) REVERT: K 136 LEU cc_start: 0.9579 (mt) cc_final: 0.9370 (mt) REVERT: K 145 MET cc_start: 0.8636 (mpp) cc_final: 0.8256 (mpp) REVERT: K 155 LEU cc_start: 0.9644 (tp) cc_final: 0.9435 (tp) REVERT: K 187 ARG cc_start: 0.9131 (ptt90) cc_final: 0.8795 (ptt180) REVERT: K 191 GLU cc_start: 0.9127 (tt0) cc_final: 0.8644 (pt0) REVERT: K 227 LYS cc_start: 0.8536 (tptp) cc_final: 0.7794 (tptp) REVERT: K 258 GLN cc_start: 0.9191 (tt0) cc_final: 0.8857 (mt0) REVERT: K 270 LEU cc_start: 0.9745 (tp) cc_final: 0.9489 (mm) REVERT: K 284 LYS cc_start: 0.8420 (mppt) cc_final: 0.8209 (mmtm) REVERT: L 80 LYS cc_start: 0.8790 (mppt) cc_final: 0.8430 (mmtp) REVERT: L 101 ASN cc_start: 0.8460 (m110) cc_final: 0.8122 (m110) REVERT: L 108 GLU cc_start: 0.8770 (mt-10) cc_final: 0.8515 (mt-10) REVERT: L 134 GLU cc_start: 0.8802 (pt0) cc_final: 0.8538 (pt0) REVERT: L 136 LEU cc_start: 0.9549 (mt) cc_final: 0.9340 (mt) REVERT: L 145 MET cc_start: 0.8632 (mpp) cc_final: 0.8265 (mpp) REVERT: L 155 LEU cc_start: 0.9637 (tp) cc_final: 0.9425 (tp) REVERT: L 173 ASP cc_start: 0.8742 (t0) cc_final: 0.8535 (t0) REVERT: L 187 ARG cc_start: 0.9111 (ptt90) cc_final: 0.8743 (ptt180) REVERT: L 191 GLU cc_start: 0.9104 (tt0) cc_final: 0.8587 (pt0) REVERT: L 235 LYS cc_start: 0.9222 (mttt) cc_final: 0.8844 (mmtt) REVERT: L 270 LEU cc_start: 0.9731 (tp) cc_final: 0.9473 (mt) REVERT: L 271 ASN cc_start: 0.9510 (t0) cc_final: 0.9246 (t0) REVERT: M 86 MET cc_start: 0.9114 (ttp) cc_final: 0.8735 (ttp) REVERT: M 101 ASN cc_start: 0.8691 (m110) cc_final: 0.8460 (m110) REVERT: M 129 CYS cc_start: 0.8785 (t) cc_final: 0.8284 (t) REVERT: M 134 GLU cc_start: 0.8863 (pt0) cc_final: 0.8220 (pt0) REVERT: M 136 LEU cc_start: 0.9607 (mt) cc_final: 0.9396 (mt) REVERT: M 167 GLN cc_start: 0.8888 (mt0) cc_final: 0.8454 (tt0) REVERT: M 184 GLU cc_start: 0.9178 (tt0) cc_final: 0.8896 (mt-10) REVERT: M 218 PHE cc_start: 0.3996 (m-80) cc_final: 0.3536 (m-10) REVERT: N 85 SER cc_start: 0.9219 (t) cc_final: 0.8935 (p) REVERT: N 86 MET cc_start: 0.9151 (ttp) cc_final: 0.8523 (ppp) REVERT: N 101 ASN cc_start: 0.8760 (m110) cc_final: 0.8519 (m110) REVERT: N 129 CYS cc_start: 0.8849 (t) cc_final: 0.8365 (t) REVERT: N 134 GLU cc_start: 0.8838 (pt0) cc_final: 0.8305 (pt0) REVERT: N 136 LEU cc_start: 0.9649 (mt) cc_final: 0.9439 (mt) REVERT: N 155 LEU cc_start: 0.9616 (tp) cc_final: 0.9372 (tp) REVERT: N 167 GLN cc_start: 0.8881 (mt0) cc_final: 0.8476 (tt0) REVERT: N 173 ASP cc_start: 0.8884 (t0) cc_final: 0.8617 (t0) REVERT: N 186 LEU cc_start: 0.9562 (mp) cc_final: 0.9309 (mp) REVERT: N 187 ARG cc_start: 0.9287 (ptt90) cc_final: 0.8773 (ptm-80) REVERT: N 191 GLU cc_start: 0.9098 (tt0) cc_final: 0.8652 (pt0) REVERT: N 209 MET cc_start: 0.3654 (mpp) cc_final: 0.3277 (mpp) REVERT: N 218 PHE cc_start: 0.5303 (m-10) cc_final: 0.5071 (m-80) REVERT: N 228 ARG cc_start: 0.8067 (ttp-110) cc_final: 0.7806 (ttp-110) REVERT: N 235 LYS cc_start: 0.9153 (ptpt) cc_final: 0.8697 (mptt) REVERT: N 270 LEU cc_start: 0.9734 (tp) cc_final: 0.9517 (mm) REVERT: N 271 ASN cc_start: 0.9247 (t0) cc_final: 0.8823 (t0) REVERT: O 101 ASN cc_start: 0.8740 (m110) cc_final: 0.8468 (m110) REVERT: O 129 CYS cc_start: 0.8840 (t) cc_final: 0.8350 (t) REVERT: O 134 GLU cc_start: 0.8871 (pt0) cc_final: 0.8332 (pt0) REVERT: O 173 ASP cc_start: 0.8882 (t0) cc_final: 0.8630 (t0) REVERT: O 186 LEU cc_start: 0.9635 (mp) cc_final: 0.9406 (mp) REVERT: O 187 ARG cc_start: 0.9287 (ptt90) cc_final: 0.8777 (ptm-80) REVERT: O 191 GLU cc_start: 0.9092 (tt0) cc_final: 0.8626 (pt0) REVERT: P 101 ASN cc_start: 0.8721 (m110) cc_final: 0.8458 (m110) REVERT: P 129 CYS cc_start: 0.8800 (t) cc_final: 0.8293 (t) REVERT: P 134 GLU cc_start: 0.8814 (pt0) cc_final: 0.8268 (pt0) REVERT: P 136 LEU cc_start: 0.9633 (mt) cc_final: 0.9418 (mt) REVERT: P 155 LEU cc_start: 0.9598 (tp) cc_final: 0.9368 (tp) REVERT: P 173 ASP cc_start: 0.8881 (t0) cc_final: 0.8621 (t0) REVERT: P 186 LEU cc_start: 0.9558 (mp) cc_final: 0.9299 (mp) REVERT: P 187 ARG cc_start: 0.9275 (ptt90) cc_final: 0.8773 (ptm-80) REVERT: P 191 GLU cc_start: 0.9089 (tt0) cc_final: 0.8657 (pt0) REVERT: P 270 LEU cc_start: 0.9756 (tp) cc_final: 0.9536 (mp) REVERT: Q 77 GLN cc_start: 0.9321 (tm-30) cc_final: 0.9062 (tm-30) REVERT: Q 101 ASN cc_start: 0.8868 (m-40) cc_final: 0.8541 (m110) REVERT: Q 108 GLU cc_start: 0.8810 (mt-10) cc_final: 0.8454 (mt-10) REVERT: Q 129 CYS cc_start: 0.8915 (t) cc_final: 0.8482 (m) REVERT: Q 134 GLU cc_start: 0.8889 (pt0) cc_final: 0.8673 (pt0) REVERT: Q 136 LEU cc_start: 0.9544 (mt) cc_final: 0.9341 (mt) REVERT: Q 155 LEU cc_start: 0.9701 (tp) cc_final: 0.9487 (tp) REVERT: Q 173 ASP cc_start: 0.8622 (t0) cc_final: 0.8358 (t70) REVERT: Q 187 ARG cc_start: 0.9184 (ptt90) cc_final: 0.8588 (ptt90) REVERT: Q 190 GLN cc_start: 0.9302 (pp30) cc_final: 0.9075 (pp30) REVERT: Q 191 GLU cc_start: 0.9216 (tt0) cc_final: 0.8849 (pt0) REVERT: Q 218 PHE cc_start: 0.4869 (m-80) cc_final: 0.4593 (m-80) REVERT: Q 258 GLN cc_start: 0.9318 (pt0) cc_final: 0.9078 (pt0) REVERT: Q 270 LEU cc_start: 0.9787 (tp) cc_final: 0.9481 (mm) REVERT: R 80 LYS cc_start: 0.9174 (mmtm) cc_final: 0.8897 (mmtp) REVERT: R 86 MET cc_start: 0.9316 (ttp) cc_final: 0.8973 (ttp) REVERT: R 101 ASN cc_start: 0.8641 (m-40) cc_final: 0.8287 (m-40) REVERT: R 108 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8218 (mt-10) REVERT: R 129 CYS cc_start: 0.8673 (t) cc_final: 0.8330 (t) REVERT: R 134 GLU cc_start: 0.8725 (pt0) cc_final: 0.8260 (pt0) REVERT: R 136 LEU cc_start: 0.9550 (mt) cc_final: 0.9323 (mt) REVERT: R 187 ARG cc_start: 0.9335 (ptt90) cc_final: 0.9021 (ptt180) REVERT: R 235 LYS cc_start: 0.9201 (mttt) cc_final: 0.8873 (mmtt) REVERT: R 262 GLN cc_start: 0.9310 (mm-40) cc_final: 0.9089 (mm110) REVERT: S 80 LYS cc_start: 0.9166 (mmtm) cc_final: 0.8921 (mmtp) REVERT: S 86 MET cc_start: 0.9326 (ttp) cc_final: 0.8927 (ttp) REVERT: S 101 ASN cc_start: 0.8596 (m110) cc_final: 0.8293 (m-40) REVERT: S 108 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8233 (mt-10) REVERT: S 129 CYS cc_start: 0.8734 (t) cc_final: 0.8371 (t) REVERT: S 134 GLU cc_start: 0.8747 (pt0) cc_final: 0.8294 (pt0) REVERT: S 136 LEU cc_start: 0.9551 (mt) cc_final: 0.9333 (mt) REVERT: S 187 ARG cc_start: 0.9316 (ptt90) cc_final: 0.8997 (ptt180) REVERT: S 235 LYS cc_start: 0.9184 (mttt) cc_final: 0.8865 (mmtt) REVERT: S 262 GLN cc_start: 0.9285 (mm-40) cc_final: 0.9072 (mm110) REVERT: S 275 ARG cc_start: 0.8554 (tmt-80) cc_final: 0.8336 (tmt-80) REVERT: T 80 LYS cc_start: 0.9149 (mmtm) cc_final: 0.8892 (mmtp) REVERT: T 86 MET cc_start: 0.9259 (ttp) cc_final: 0.8889 (ttp) REVERT: T 101 ASN cc_start: 0.8581 (m110) cc_final: 0.8273 (m-40) REVERT: T 108 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8227 (mt-10) REVERT: T 129 CYS cc_start: 0.8727 (t) cc_final: 0.8376 (t) REVERT: T 134 GLU cc_start: 0.8765 (pt0) cc_final: 0.8305 (pt0) REVERT: T 136 LEU cc_start: 0.9557 (mt) cc_final: 0.9337 (mt) REVERT: T 218 PHE cc_start: 0.4065 (m-80) cc_final: 0.3712 (m-10) REVERT: T 235 LYS cc_start: 0.9183 (mttt) cc_final: 0.8859 (mmtt) REVERT: T 262 GLN cc_start: 0.9302 (mm-40) cc_final: 0.9081 (mm110) outliers start: 4 outliers final: 0 residues processed: 1498 average time/residue: 0.2614 time to fit residues: 619.5988 Evaluate side-chains 1253 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1253 time to evaluate : 1.534 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 152 optimal weight: 10.0000 chunk 56 optimal weight: 0.6980 chunk 155 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 420 optimal weight: 1.9990 chunk 92 optimal weight: 9.9990 chunk 451 optimal weight: 0.1980 chunk 69 optimal weight: 9.9990 chunk 222 optimal weight: 6.9990 chunk 171 optimal weight: 5.9990 chunk 78 optimal weight: 2.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 77 GLN C 77 GLN D 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 GLN M 77 GLN N 77 GLN O 77 GLN O 258 GLN P 77 GLN P 258 GLN Q 258 GLN T 258 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.106056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3566 r_free = 0.3566 target = 0.076266 restraints weight = 106845.270| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.078598 restraints weight = 80193.849| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.080405 restraints weight = 65709.215| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3660 r_free = 0.3660 target = 0.081815 restraints weight = 56647.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.082860 restraints weight = 50452.494| |-----------------------------------------------------------------------------| r_work (final): 0.3645 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8190 moved from start: 0.6541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 38140 Z= 0.149 Angle : 0.760 9.616 51580 Z= 0.360 Chirality : 0.043 0.174 5940 Planarity : 0.005 0.100 6600 Dihedral : 10.036 143.679 5380 Min Nonbonded Distance : 2.355 Molprobity Statistics. All-atom Clashscore : 17.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Rotamer: Outliers : 0.20 % Allowed : 0.35 % Favored : 99.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.55 (0.13), residues: 4620 helix: 0.84 (0.10), residues: 2760 sheet: -1.42 (0.18), residues: 680 loop : 0.80 (0.24), residues: 1180 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG N 275 TYR 0.015 0.002 TYR P 113 PHE 0.022 0.002 PHE D 141 TRP 0.014 0.001 TRP G 83 HIS 0.008 0.001 HIS G 272 Details of bonding type rmsd covalent geometry : bond 0.00322 (38140) covalent geometry : angle 0.76033 (51580) hydrogen bonds : bond 0.02891 ( 2120) hydrogen bonds : angle 4.42846 ( 6240) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1471 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 1463 time to evaluate : 1.718 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 86 MET cc_start: 0.9151 (ttm) cc_final: 0.8847 (ttp) REVERT: A 108 GLU cc_start: 0.8714 (tp30) cc_final: 0.8239 (tp30) REVERT: A 129 CYS cc_start: 0.8996 (t) cc_final: 0.8629 (m) REVERT: A 134 GLU cc_start: 0.8940 (pt0) cc_final: 0.8636 (pt0) REVERT: A 136 LEU cc_start: 0.9626 (mt) cc_final: 0.9401 (mt) REVERT: A 142 GLU cc_start: 0.8104 (tp30) cc_final: 0.7597 (tp30) REVERT: A 155 LEU cc_start: 0.9665 (tp) cc_final: 0.9432 (tp) REVERT: A 184 GLU cc_start: 0.9162 (tt0) cc_final: 0.8818 (pt0) REVERT: A 186 LEU cc_start: 0.9676 (mp) cc_final: 0.9422 (mp) REVERT: A 187 ARG cc_start: 0.9272 (ptt90) cc_final: 0.8778 (ptm-80) REVERT: A 191 GLU cc_start: 0.9127 (tt0) cc_final: 0.8645 (pt0) REVERT: A 218 PHE cc_start: 0.5522 (m-80) cc_final: 0.5204 (m-80) REVERT: A 240 LYS cc_start: 0.9714 (tppp) cc_final: 0.9388 (tptp) REVERT: A 258 GLN cc_start: 0.9226 (tt0) cc_final: 0.8853 (mt0) REVERT: A 270 LEU cc_start: 0.9744 (tp) cc_final: 0.9456 (mt) REVERT: B 85 SER cc_start: 0.9239 (t) cc_final: 0.8881 (p) REVERT: B 86 MET cc_start: 0.9089 (ttp) cc_final: 0.8434 (tmm) REVERT: B 101 ASN cc_start: 0.8876 (m110) cc_final: 0.8547 (m110) REVERT: B 134 GLU cc_start: 0.8844 (pt0) cc_final: 0.8382 (pt0) REVERT: B 167 GLN cc_start: 0.9020 (mt0) cc_final: 0.8766 (tt0) REVERT: B 173 ASP cc_start: 0.8957 (t0) cc_final: 0.8697 (t0) REVERT: B 184 GLU cc_start: 0.9193 (pt0) cc_final: 0.8965 (pt0) REVERT: B 187 ARG cc_start: 0.9147 (ptt90) cc_final: 0.8903 (ptt180) REVERT: B 191 GLU cc_start: 0.9192 (tt0) cc_final: 0.8714 (pt0) REVERT: B 258 GLN cc_start: 0.9402 (pt0) cc_final: 0.9167 (pt0) REVERT: B 262 GLN cc_start: 0.9286 (mm-40) cc_final: 0.9078 (mm110) REVERT: B 267 LEU cc_start: 0.9499 (mt) cc_final: 0.9295 (mt) REVERT: B 270 LEU cc_start: 0.9786 (tp) cc_final: 0.9553 (mt) REVERT: B 282 HIS cc_start: 0.8926 (m90) cc_final: 0.8725 (m90) REVERT: C 129 CYS cc_start: 0.8994 (t) cc_final: 0.8519 (m) REVERT: C 134 GLU cc_start: 0.8890 (pt0) cc_final: 0.8616 (pt0) REVERT: C 155 LEU cc_start: 0.9657 (tp) cc_final: 0.9429 (tp) REVERT: C 167 GLN cc_start: 0.9011 (mt0) cc_final: 0.8751 (tt0) REVERT: C 184 GLU cc_start: 0.9198 (pt0) cc_final: 0.8826 (pt0) REVERT: C 186 LEU cc_start: 0.9662 (mp) cc_final: 0.9431 (mp) REVERT: C 187 ARG cc_start: 0.9155 (ptt90) cc_final: 0.8705 (ptm160) REVERT: C 190 GLN cc_start: 0.9427 (pp30) cc_final: 0.9118 (pp30) REVERT: C 191 GLU cc_start: 0.9177 (tt0) cc_final: 0.8688 (pt0) REVERT: C 218 PHE cc_start: 0.4884 (m-80) cc_final: 0.4547 (m-80) REVERT: C 221 LEU cc_start: 0.8698 (tp) cc_final: 0.8346 (tp) REVERT: C 262 GLN cc_start: 0.9350 (mm-40) cc_final: 0.9144 (mm110) REVERT: C 267 LEU cc_start: 0.9343 (mt) cc_final: 0.9078 (mt) REVERT: C 270 LEU cc_start: 0.9743 (tp) cc_final: 0.9447 (mt) REVERT: D 129 CYS cc_start: 0.8975 (t) cc_final: 0.8548 (m) REVERT: D 134 GLU cc_start: 0.8908 (pt0) cc_final: 0.8648 (pt0) REVERT: D 155 LEU cc_start: 0.9649 (tp) cc_final: 0.9409 (tp) REVERT: D 186 LEU cc_start: 0.9628 (mp) cc_final: 0.9393 (mp) REVERT: D 190 GLN cc_start: 0.9392 (pp30) cc_final: 0.9179 (pp30) REVERT: D 191 GLU cc_start: 0.9177 (tt0) cc_final: 0.8709 (pt0) REVERT: D 258 GLN cc_start: 0.9381 (pt0) cc_final: 0.9142 (pt0) REVERT: D 262 GLN cc_start: 0.9297 (mm-40) cc_final: 0.9084 (mm110) REVERT: D 270 LEU cc_start: 0.9762 (tp) cc_final: 0.9506 (mt) REVERT: E 80 LYS cc_start: 0.8944 (mppt) cc_final: 0.8588 (mmtp) REVERT: E 85 SER cc_start: 0.9402 (t) cc_final: 0.9146 (p) REVERT: E 86 MET cc_start: 0.9062 (mtm) cc_final: 0.8301 (mtp) REVERT: E 101 ASN cc_start: 0.8848 (m110) cc_final: 0.8500 (m-40) REVERT: E 134 GLU cc_start: 0.9057 (pt0) cc_final: 0.8669 (pt0) REVERT: E 136 LEU cc_start: 0.9627 (mt) cc_final: 0.9401 (mt) REVERT: E 155 LEU cc_start: 0.9624 (tp) cc_final: 0.9401 (tp) REVERT: E 167 GLN cc_start: 0.8903 (mt0) cc_final: 0.8594 (tt0) REVERT: E 173 ASP cc_start: 0.8791 (t0) cc_final: 0.8480 (t0) REVERT: E 183 LEU cc_start: 0.9693 (tp) cc_final: 0.9490 (pp) REVERT: E 187 ARG cc_start: 0.9355 (ptt90) cc_final: 0.9051 (ptt180) REVERT: E 209 MET cc_start: 0.2406 (mpp) cc_final: 0.2147 (mpp) REVERT: E 228 ARG cc_start: 0.8069 (ttp-110) cc_final: 0.7735 (ttp-110) REVERT: E 235 LYS cc_start: 0.9277 (mttt) cc_final: 0.8859 (mmtt) REVERT: E 260 ILE cc_start: 0.9483 (mt) cc_final: 0.9055 (mt) REVERT: E 270 LEU cc_start: 0.9744 (tp) cc_final: 0.9500 (mm) REVERT: E 271 ASN cc_start: 0.9240 (t0) cc_final: 0.8825 (t0) REVERT: E 297 PHE cc_start: 0.7943 (t80) cc_final: 0.7667 (t80) REVERT: F 85 SER cc_start: 0.9333 (t) cc_final: 0.9083 (p) REVERT: F 86 MET cc_start: 0.9265 (mtp) cc_final: 0.9014 (ttp) REVERT: F 101 ASN cc_start: 0.8855 (m-40) cc_final: 0.8451 (m-40) REVERT: F 129 CYS cc_start: 0.8930 (t) cc_final: 0.8356 (m) REVERT: F 136 LEU cc_start: 0.9626 (mt) cc_final: 0.9372 (mt) REVERT: F 143 LEU cc_start: 0.9148 (mt) cc_final: 0.8488 (tp) REVERT: F 155 LEU cc_start: 0.9647 (tp) cc_final: 0.9420 (tp) REVERT: F 167 GLN cc_start: 0.8957 (mt0) cc_final: 0.8636 (tt0) REVERT: F 173 ASP cc_start: 0.8857 (t0) cc_final: 0.8481 (t0) REVERT: F 184 GLU cc_start: 0.9153 (tt0) cc_final: 0.8857 (mp0) REVERT: F 187 ARG cc_start: 0.9301 (ptt90) cc_final: 0.8906 (ptt180) REVERT: F 190 GLN cc_start: 0.9376 (pp30) cc_final: 0.9120 (pp30) REVERT: F 191 GLU cc_start: 0.9216 (tt0) cc_final: 0.8769 (pt0) REVERT: F 235 LYS cc_start: 0.9272 (mttt) cc_final: 0.8858 (mmtt) REVERT: F 260 ILE cc_start: 0.9453 (mt) cc_final: 0.9223 (pt) REVERT: G 83 TRP cc_start: 0.8709 (m100) cc_final: 0.8080 (m100) REVERT: G 86 MET cc_start: 0.9222 (mtp) cc_final: 0.8931 (ttp) REVERT: G 101 ASN cc_start: 0.8768 (m110) cc_final: 0.8439 (m-40) REVERT: G 129 CYS cc_start: 0.8902 (t) cc_final: 0.8522 (t) REVERT: G 134 GLU cc_start: 0.8920 (pt0) cc_final: 0.8428 (pt0) REVERT: G 136 LEU cc_start: 0.9623 (mt) cc_final: 0.9385 (mt) REVERT: G 143 LEU cc_start: 0.9101 (mt) cc_final: 0.8362 (tp) REVERT: G 167 GLN cc_start: 0.8922 (mt0) cc_final: 0.8635 (tt0) REVERT: G 173 ASP cc_start: 0.9006 (t0) cc_final: 0.8646 (t0) REVERT: G 184 GLU cc_start: 0.9187 (tt0) cc_final: 0.8835 (pt0) REVERT: G 186 LEU cc_start: 0.9623 (mp) cc_final: 0.9421 (mp) REVERT: G 187 ARG cc_start: 0.9376 (ptt90) cc_final: 0.8829 (ptm-80) REVERT: G 218 PHE cc_start: 0.5207 (m-80) cc_final: 0.4937 (m-80) REVERT: G 260 ILE cc_start: 0.9534 (mt) cc_final: 0.9169 (mt) REVERT: G 270 LEU cc_start: 0.9750 (tp) cc_final: 0.9487 (mp) REVERT: G 271 ASN cc_start: 0.9453 (t0) cc_final: 0.9249 (t0) REVERT: G 275 ARG cc_start: 0.8752 (tmt170) cc_final: 0.8470 (tmt-80) REVERT: G 297 PHE cc_start: 0.7823 (t80) cc_final: 0.7606 (t80) REVERT: H 83 TRP cc_start: 0.8992 (m-10) cc_final: 0.8582 (m100) REVERT: H 101 ASN cc_start: 0.8781 (m110) cc_final: 0.8536 (m-40) REVERT: H 129 CYS cc_start: 0.8908 (t) cc_final: 0.8353 (m) REVERT: H 134 GLU cc_start: 0.8874 (pt0) cc_final: 0.8644 (pt0) REVERT: H 136 LEU cc_start: 0.9614 (mt) cc_final: 0.9401 (mt) REVERT: H 143 LEU cc_start: 0.9159 (mt) cc_final: 0.8453 (tp) REVERT: H 163 LEU cc_start: 0.8781 (tp) cc_final: 0.8556 (tp) REVERT: H 167 GLN cc_start: 0.9067 (mt0) cc_final: 0.8857 (mp10) REVERT: H 184 GLU cc_start: 0.9124 (tt0) cc_final: 0.8727 (mp0) REVERT: H 187 ARG cc_start: 0.9268 (ptt90) cc_final: 0.8840 (ptt180) REVERT: H 190 GLN cc_start: 0.9203 (pp30) cc_final: 0.8966 (pp30) REVERT: H 191 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8570 (mt-10) REVERT: H 195 ILE cc_start: 0.8357 (pt) cc_final: 0.7992 (pt) REVERT: H 235 LYS cc_start: 0.9270 (mttt) cc_final: 0.8928 (mmtt) REVERT: I 101 ASN cc_start: 0.8634 (m110) cc_final: 0.8311 (m110) REVERT: I 134 GLU cc_start: 0.8804 (pt0) cc_final: 0.8454 (pt0) REVERT: I 136 LEU cc_start: 0.9581 (mt) cc_final: 0.9368 (mt) REVERT: I 145 MET cc_start: 0.8554 (mpp) cc_final: 0.7942 (mpp) REVERT: I 155 LEU cc_start: 0.9642 (tp) cc_final: 0.9404 (tp) REVERT: I 187 ARG cc_start: 0.9200 (ptt90) cc_final: 0.8734 (ptm160) REVERT: I 191 GLU cc_start: 0.9136 (tt0) cc_final: 0.8614 (pt0) REVERT: I 227 LYS cc_start: 0.8611 (tptp) cc_final: 0.7870 (tptp) REVERT: I 235 LYS cc_start: 0.9137 (mttt) cc_final: 0.8565 (mmtt) REVERT: I 270 LEU cc_start: 0.9763 (tp) cc_final: 0.9521 (mp) REVERT: I 271 ASN cc_start: 0.9522 (t0) cc_final: 0.9234 (t0) REVERT: J 77 GLN cc_start: 0.9391 (tm-30) cc_final: 0.9102 (tm-30) REVERT: J 83 TRP cc_start: 0.8594 (m100) cc_final: 0.8314 (m100) REVERT: J 101 ASN cc_start: 0.8630 (m110) cc_final: 0.8306 (m110) REVERT: J 108 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8451 (mt-10) REVERT: J 129 CYS cc_start: 0.8846 (t) cc_final: 0.8561 (t) REVERT: J 134 GLU cc_start: 0.8885 (pt0) cc_final: 0.8362 (pt0) REVERT: J 145 MET cc_start: 0.8792 (mpp) cc_final: 0.7773 (mpp) REVERT: J 155 LEU cc_start: 0.9666 (tp) cc_final: 0.9459 (tp) REVERT: J 184 GLU cc_start: 0.9124 (tt0) cc_final: 0.8885 (pt0) REVERT: J 187 ARG cc_start: 0.9234 (ptt90) cc_final: 0.8612 (ptm-80) REVERT: J 191 GLU cc_start: 0.9122 (tt0) cc_final: 0.8619 (pt0) REVERT: J 227 LYS cc_start: 0.8456 (tptp) cc_final: 0.7741 (tptp) REVERT: J 258 GLN cc_start: 0.9206 (pt0) cc_final: 0.8995 (pt0) REVERT: J 262 GLN cc_start: 0.9323 (mm110) cc_final: 0.9090 (mm110) REVERT: K 101 ASN cc_start: 0.8649 (m110) cc_final: 0.8291 (m110) REVERT: K 108 GLU cc_start: 0.8862 (mt-10) cc_final: 0.8448 (mt-10) REVERT: K 134 GLU cc_start: 0.8837 (pt0) cc_final: 0.8390 (pt0) REVERT: K 136 LEU cc_start: 0.9596 (mt) cc_final: 0.9387 (mt) REVERT: K 145 MET cc_start: 0.8614 (mpp) cc_final: 0.7902 (mpp) REVERT: K 155 LEU cc_start: 0.9659 (tp) cc_final: 0.9429 (tp) REVERT: K 187 ARG cc_start: 0.9177 (ptt90) cc_final: 0.8859 (ptt180) REVERT: K 191 GLU cc_start: 0.9185 (tt0) cc_final: 0.8717 (pt0) REVERT: K 227 LYS cc_start: 0.8619 (tptp) cc_final: 0.7842 (tptp) REVERT: K 235 LYS cc_start: 0.9233 (mttt) cc_final: 0.8807 (mmtt) REVERT: K 270 LEU cc_start: 0.9771 (tp) cc_final: 0.9486 (mm) REVERT: K 282 HIS cc_start: 0.8948 (m90) cc_final: 0.8736 (m90) REVERT: K 284 LYS cc_start: 0.8393 (mppt) cc_final: 0.8189 (mmtm) REVERT: L 80 LYS cc_start: 0.8832 (mppt) cc_final: 0.8462 (mmtp) REVERT: L 101 ASN cc_start: 0.8511 (m110) cc_final: 0.8165 (m-40) REVERT: L 134 GLU cc_start: 0.8821 (pt0) cc_final: 0.8377 (pt0) REVERT: L 136 LEU cc_start: 0.9582 (mt) cc_final: 0.9378 (mt) REVERT: L 145 MET cc_start: 0.8549 (mpp) cc_final: 0.7840 (mpp) REVERT: L 155 LEU cc_start: 0.9662 (tp) cc_final: 0.9428 (tp) REVERT: L 173 ASP cc_start: 0.8760 (t0) cc_final: 0.8552 (t0) REVERT: L 187 ARG cc_start: 0.9171 (ptt90) cc_final: 0.8729 (ptt180) REVERT: L 191 GLU cc_start: 0.9163 (tt0) cc_final: 0.8601 (pt0) REVERT: L 235 LYS cc_start: 0.9244 (mttt) cc_final: 0.8858 (mmtt) REVERT: L 270 LEU cc_start: 0.9765 (tp) cc_final: 0.9522 (mt) REVERT: L 271 ASN cc_start: 0.9556 (t0) cc_final: 0.9265 (t0) REVERT: M 86 MET cc_start: 0.9173 (ttp) cc_final: 0.8743 (ttp) REVERT: M 101 ASN cc_start: 0.8763 (m110) cc_final: 0.8467 (m110) REVERT: M 129 CYS cc_start: 0.8775 (t) cc_final: 0.8436 (t) REVERT: M 134 GLU cc_start: 0.8845 (pt0) cc_final: 0.8412 (pt0) REVERT: M 167 GLN cc_start: 0.8918 (mt0) cc_final: 0.8552 (tt0) REVERT: M 184 GLU cc_start: 0.9269 (tt0) cc_final: 0.8847 (mp0) REVERT: M 187 ARG cc_start: 0.9413 (ptt180) cc_final: 0.8881 (ptm160) REVERT: N 85 SER cc_start: 0.9343 (t) cc_final: 0.8999 (p) REVERT: N 101 ASN cc_start: 0.8799 (m110) cc_final: 0.8516 (m110) REVERT: N 129 CYS cc_start: 0.8759 (t) cc_final: 0.8438 (t) REVERT: N 134 GLU cc_start: 0.8857 (pt0) cc_final: 0.8468 (pt0) REVERT: N 136 LEU cc_start: 0.9642 (mt) cc_final: 0.9432 (mt) REVERT: N 167 GLN cc_start: 0.8910 (mt0) cc_final: 0.8624 (mp10) REVERT: N 173 ASP cc_start: 0.8844 (t0) cc_final: 0.8627 (t0) REVERT: N 186 LEU cc_start: 0.9596 (mp) cc_final: 0.9347 (mp) REVERT: N 187 ARG cc_start: 0.9317 (ptt90) cc_final: 0.8718 (ptm160) REVERT: N 191 GLU cc_start: 0.9185 (tt0) cc_final: 0.8674 (pt0) REVERT: N 218 PHE cc_start: 0.5515 (m-10) cc_final: 0.5160 (m-80) REVERT: N 271 ASN cc_start: 0.9257 (t0) cc_final: 0.8835 (t0) REVERT: O 85 SER cc_start: 0.9326 (t) cc_final: 0.9029 (p) REVERT: O 101 ASN cc_start: 0.8764 (m110) cc_final: 0.8455 (m110) REVERT: O 129 CYS cc_start: 0.8741 (t) cc_final: 0.8433 (t) REVERT: O 134 GLU cc_start: 0.8875 (pt0) cc_final: 0.8479 (pt0) REVERT: O 173 ASP cc_start: 0.8835 (t0) cc_final: 0.8624 (t0) REVERT: O 186 LEU cc_start: 0.9649 (mp) cc_final: 0.9446 (mp) REVERT: O 187 ARG cc_start: 0.9237 (ptt90) cc_final: 0.8679 (ptm160) REVERT: O 191 GLU cc_start: 0.9175 (tt0) cc_final: 0.8664 (pt0) REVERT: P 101 ASN cc_start: 0.8788 (m110) cc_final: 0.8494 (m110) REVERT: P 129 CYS cc_start: 0.8727 (t) cc_final: 0.8397 (t) REVERT: P 134 GLU cc_start: 0.8843 (pt0) cc_final: 0.8451 (pt0) REVERT: P 136 LEU cc_start: 0.9629 (mt) cc_final: 0.9415 (mt) REVERT: P 173 ASP cc_start: 0.8872 (t0) cc_final: 0.8646 (t0) REVERT: P 186 LEU cc_start: 0.9590 (mp) cc_final: 0.9338 (mp) REVERT: P 187 ARG cc_start: 0.9318 (ptt90) cc_final: 0.8721 (ptm160) REVERT: P 191 GLU cc_start: 0.9156 (tt0) cc_final: 0.8674 (pt0) REVERT: Q 77 GLN cc_start: 0.9305 (tm-30) cc_final: 0.9048 (tm-30) REVERT: Q 101 ASN cc_start: 0.8926 (m-40) cc_final: 0.8568 (m-40) REVERT: Q 129 CYS cc_start: 0.8966 (t) cc_final: 0.8520 (m) REVERT: Q 134 GLU cc_start: 0.8918 (pt0) cc_final: 0.8712 (pt0) REVERT: Q 155 LEU cc_start: 0.9709 (tp) cc_final: 0.9507 (tp) REVERT: Q 187 ARG cc_start: 0.9305 (ptt90) cc_final: 0.9074 (ptt180) REVERT: Q 190 GLN cc_start: 0.9393 (pp30) cc_final: 0.9183 (pp30) REVERT: Q 191 GLU cc_start: 0.9260 (tt0) cc_final: 0.8875 (pt0) REVERT: Q 209 MET cc_start: 0.2795 (mpp) cc_final: 0.2517 (mpp) REVERT: Q 218 PHE cc_start: 0.4131 (m-80) cc_final: 0.3249 (m-10) REVERT: Q 270 LEU cc_start: 0.9798 (tp) cc_final: 0.9484 (mm) REVERT: R 80 LYS cc_start: 0.9181 (mmtm) cc_final: 0.8930 (mmtp) REVERT: R 85 SER cc_start: 0.9386 (t) cc_final: 0.9058 (p) REVERT: R 101 ASN cc_start: 0.8643 (m-40) cc_final: 0.8345 (m-40) REVERT: R 108 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8287 (mt-10) REVERT: R 129 CYS cc_start: 0.8754 (t) cc_final: 0.8416 (t) REVERT: R 134 GLU cc_start: 0.8746 (pt0) cc_final: 0.8254 (pt0) REVERT: R 136 LEU cc_start: 0.9538 (mt) cc_final: 0.9295 (mt) REVERT: R 187 ARG cc_start: 0.9364 (ptt90) cc_final: 0.8955 (ptt180) REVERT: R 200 MET cc_start: 0.9023 (mmm) cc_final: 0.8772 (mmm) REVERT: R 235 LYS cc_start: 0.9244 (mttt) cc_final: 0.8892 (mmtt) REVERT: R 262 GLN cc_start: 0.9289 (mm-40) cc_final: 0.9088 (mm110) REVERT: S 80 LYS cc_start: 0.9196 (mmtm) cc_final: 0.8955 (mmtp) REVERT: S 85 SER cc_start: 0.9417 (t) cc_final: 0.9095 (p) REVERT: S 101 ASN cc_start: 0.8575 (m110) cc_final: 0.8226 (m-40) REVERT: S 108 GLU cc_start: 0.8532 (mt-10) cc_final: 0.8279 (mt-10) REVERT: S 129 CYS cc_start: 0.8787 (t) cc_final: 0.8425 (t) REVERT: S 134 GLU cc_start: 0.8758 (pt0) cc_final: 0.8270 (pt0) REVERT: S 136 LEU cc_start: 0.9539 (mt) cc_final: 0.9301 (mt) REVERT: S 187 ARG cc_start: 0.9346 (ptt90) cc_final: 0.8932 (ptt180) REVERT: S 235 LYS cc_start: 0.9217 (mttt) cc_final: 0.8883 (mmtt) REVERT: S 262 GLN cc_start: 0.9275 (mm-40) cc_final: 0.9068 (mm110) REVERT: T 80 LYS cc_start: 0.9211 (mmtm) cc_final: 0.8971 (mmtp) REVERT: T 86 MET cc_start: 0.9283 (ttp) cc_final: 0.8929 (ttp) REVERT: T 101 ASN cc_start: 0.8570 (m110) cc_final: 0.8227 (m-40) REVERT: T 108 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8318 (mt-10) REVERT: T 129 CYS cc_start: 0.8779 (t) cc_final: 0.8433 (t) REVERT: T 134 GLU cc_start: 0.8769 (pt0) cc_final: 0.8333 (pt0) REVERT: T 187 ARG cc_start: 0.9477 (ptt180) cc_final: 0.9183 (ptm160) REVERT: T 235 LYS cc_start: 0.9203 (mttt) cc_final: 0.8874 (mmtt) REVERT: T 262 GLN cc_start: 0.9311 (mm-40) cc_final: 0.9092 (mm110) outliers start: 8 outliers final: 0 residues processed: 1471 average time/residue: 0.2636 time to fit residues: 612.6348 Evaluate side-chains 1229 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1229 time to evaluate : 1.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 15 optimal weight: 6.9990 chunk 64 optimal weight: 0.4980 chunk 410 optimal weight: 9.9990 chunk 247 optimal weight: 0.0980 chunk 262 optimal weight: 0.8980 chunk 222 optimal weight: 0.5980 chunk 422 optimal weight: 7.9990 chunk 46 optimal weight: 9.9990 chunk 153 optimal weight: 10.0000 chunk 12 optimal weight: 1.9990 chunk 352 optimal weight: 0.8980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 77 GLN D 77 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 77 GLN M 81 GLN N 77 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4113 r_free = 0.4113 target = 0.110344 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.079958 restraints weight = 104019.784| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.082365 restraints weight = 78323.043| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.084208 restraints weight = 64296.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3731 r_free = 0.3731 target = 0.085641 restraints weight = 55459.613| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.086729 restraints weight = 49490.296| |-----------------------------------------------------------------------------| r_work (final): 0.3748 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.6754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 38140 Z= 0.128 Angle : 0.784 10.394 51580 Z= 0.364 Chirality : 0.044 0.200 5940 Planarity : 0.005 0.114 6600 Dihedral : 9.757 138.865 5380 Min Nonbonded Distance : 2.354 Molprobity Statistics. All-atom Clashscore : 14.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 0.10 % Allowed : 0.48 % Favored : 99.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.56 (0.13), residues: 4620 helix: 0.85 (0.10), residues: 2760 sheet: -1.42 (0.18), residues: 680 loop : 0.80 (0.24), residues: 1180 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG E 275 TYR 0.030 0.002 TYR P 113 PHE 0.019 0.002 PHE N 141 TRP 0.018 0.001 TRP H 83 HIS 0.008 0.001 HIS B 272 Details of bonding type rmsd covalent geometry : bond 0.00272 (38140) covalent geometry : angle 0.78406 (51580) hydrogen bonds : bond 0.02887 ( 2120) hydrogen bonds : angle 4.30425 ( 6240) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9240 Ramachandran restraints generated. 4620 Oldfield, 0 Emsley, 4620 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1520 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1516 time to evaluate : 1.605 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 86 MET cc_start: 0.9139 (ttm) cc_final: 0.8852 (ttp) REVERT: A 108 GLU cc_start: 0.8629 (tp30) cc_final: 0.8280 (tp30) REVERT: A 129 CYS cc_start: 0.8955 (t) cc_final: 0.8601 (m) REVERT: A 134 GLU cc_start: 0.8927 (pt0) cc_final: 0.8576 (pt0) REVERT: A 136 LEU cc_start: 0.9614 (mt) cc_final: 0.9377 (mt) REVERT: A 142 GLU cc_start: 0.8122 (tp30) cc_final: 0.7598 (tp30) REVERT: A 155 LEU cc_start: 0.9657 (tp) cc_final: 0.9419 (tp) REVERT: A 173 ASP cc_start: 0.8956 (t0) cc_final: 0.8749 (t0) REVERT: A 184 GLU cc_start: 0.9135 (tt0) cc_final: 0.8802 (pt0) REVERT: A 186 LEU cc_start: 0.9654 (mp) cc_final: 0.9428 (mp) REVERT: A 187 ARG cc_start: 0.9245 (ptt90) cc_final: 0.8697 (ptm-80) REVERT: A 191 GLU cc_start: 0.9127 (tt0) cc_final: 0.8622 (pt0) REVERT: A 218 PHE cc_start: 0.5573 (m-80) cc_final: 0.4858 (m-80) REVERT: A 227 LYS cc_start: 0.8531 (tptm) cc_final: 0.7959 (ptpp) REVERT: A 240 LYS cc_start: 0.9715 (tppp) cc_final: 0.9409 (tptp) REVERT: A 258 GLN cc_start: 0.9230 (tt0) cc_final: 0.8868 (mt0) REVERT: A 267 LEU cc_start: 0.9230 (mt) cc_final: 0.9026 (mt) REVERT: A 270 LEU cc_start: 0.9718 (tp) cc_final: 0.9424 (mt) REVERT: A 282 HIS cc_start: 0.8876 (m90) cc_final: 0.8663 (m90) REVERT: B 77 GLN cc_start: 0.8854 (OUTLIER) cc_final: 0.8586 (pp30) REVERT: B 80 LYS cc_start: 0.8852 (mppt) cc_final: 0.8516 (mmtp) REVERT: B 85 SER cc_start: 0.9300 (t) cc_final: 0.8981 (p) REVERT: B 86 MET cc_start: 0.9082 (ttp) cc_final: 0.8624 (ppp) REVERT: B 101 ASN cc_start: 0.8884 (m110) cc_final: 0.8556 (m110) REVERT: B 134 GLU cc_start: 0.8799 (pt0) cc_final: 0.8261 (pt0) REVERT: B 167 GLN cc_start: 0.9050 (mt0) cc_final: 0.8832 (tt0) REVERT: B 173 ASP cc_start: 0.8938 (t0) cc_final: 0.8629 (t0) REVERT: B 183 LEU cc_start: 0.9654 (tp) cc_final: 0.9443 (pp) REVERT: B 184 GLU cc_start: 0.9154 (pt0) cc_final: 0.8782 (pt0) REVERT: B 187 ARG cc_start: 0.9125 (ptt90) cc_final: 0.8745 (ptt90) REVERT: B 191 GLU cc_start: 0.9186 (tt0) cc_final: 0.8686 (pt0) REVERT: B 235 LYS cc_start: 0.9177 (ptpt) cc_final: 0.8867 (pttt) REVERT: B 258 GLN cc_start: 0.9385 (pt0) cc_final: 0.9148 (pt0) REVERT: B 262 GLN cc_start: 0.9266 (mm-40) cc_final: 0.8932 (mm110) REVERT: B 267 LEU cc_start: 0.9453 (mt) cc_final: 0.9158 (mt) REVERT: B 270 LEU cc_start: 0.9740 (tp) cc_final: 0.9500 (mt) REVERT: B 282 HIS cc_start: 0.8836 (m90) cc_final: 0.8629 (m90) REVERT: C 85 SER cc_start: 0.9333 (t) cc_final: 0.8989 (p) REVERT: C 129 CYS cc_start: 0.8962 (t) cc_final: 0.8566 (m) REVERT: C 134 GLU cc_start: 0.8914 (pt0) cc_final: 0.8640 (pt0) REVERT: C 155 LEU cc_start: 0.9656 (tp) cc_final: 0.9396 (tp) REVERT: C 167 GLN cc_start: 0.9058 (mt0) cc_final: 0.8834 (tt0) REVERT: C 173 ASP cc_start: 0.8770 (t0) cc_final: 0.8565 (t0) REVERT: C 187 ARG cc_start: 0.9257 (ptt90) cc_final: 0.8803 (ptm160) REVERT: C 191 GLU cc_start: 0.9169 (tt0) cc_final: 0.8642 (pt0) REVERT: C 235 LYS cc_start: 0.9227 (ptpt) cc_final: 0.8837 (pttt) REVERT: C 240 LYS cc_start: 0.9704 (tppp) cc_final: 0.9429 (tptt) REVERT: C 258 GLN cc_start: 0.9511 (mt0) cc_final: 0.9285 (mt0) REVERT: C 262 GLN cc_start: 0.9310 (mm-40) cc_final: 0.9001 (mm110) REVERT: C 267 LEU cc_start: 0.9258 (mt) cc_final: 0.9006 (mt) REVERT: C 270 LEU cc_start: 0.9713 (tp) cc_final: 0.9404 (mt) REVERT: C 282 HIS cc_start: 0.8838 (m90) cc_final: 0.8634 (m90) REVERT: D 77 GLN cc_start: 0.8813 (OUTLIER) cc_final: 0.8526 (pp30) REVERT: D 129 CYS cc_start: 0.8968 (t) cc_final: 0.8589 (m) REVERT: D 134 GLU cc_start: 0.8927 (pt0) cc_final: 0.8659 (pt0) REVERT: D 155 LEU cc_start: 0.9633 (tp) cc_final: 0.9352 (tp) REVERT: D 173 ASP cc_start: 0.8696 (t0) cc_final: 0.8344 (t0) REVERT: D 184 GLU cc_start: 0.9175 (pt0) cc_final: 0.8974 (pt0) REVERT: D 187 ARG cc_start: 0.9327 (ptt180) cc_final: 0.9069 (ptt180) REVERT: D 191 GLU cc_start: 0.9164 (tt0) cc_final: 0.8663 (pt0) REVERT: D 235 LYS cc_start: 0.9153 (ptpt) cc_final: 0.8856 (pttt) REVERT: D 240 LYS cc_start: 0.9718 (tppp) cc_final: 0.9447 (tptp) REVERT: D 258 GLN cc_start: 0.9395 (pt0) cc_final: 0.9149 (pt0) REVERT: D 262 GLN cc_start: 0.9264 (mm-40) cc_final: 0.8924 (mm110) REVERT: D 270 LEU cc_start: 0.9729 (tp) cc_final: 0.9457 (mt) REVERT: E 77 GLN cc_start: 0.9460 (tm-30) cc_final: 0.9242 (tm-30) REVERT: E 80 LYS cc_start: 0.8928 (mppt) cc_final: 0.8557 (mmtp) REVERT: E 85 SER cc_start: 0.9407 (t) cc_final: 0.9142 (p) REVERT: E 86 MET cc_start: 0.9039 (mtm) cc_final: 0.8233 (mtp) REVERT: E 134 GLU cc_start: 0.9066 (pt0) cc_final: 0.8651 (pt0) REVERT: E 136 LEU cc_start: 0.9627 (mt) cc_final: 0.9394 (mt) REVERT: E 167 GLN cc_start: 0.8958 (mt0) cc_final: 0.8626 (tt0) REVERT: E 173 ASP cc_start: 0.8785 (t0) cc_final: 0.8397 (t0) REVERT: E 195 ILE cc_start: 0.8322 (pt) cc_final: 0.8096 (pt) REVERT: E 228 ARG cc_start: 0.8321 (ttp-110) cc_final: 0.7534 (ttp-110) REVERT: E 260 ILE cc_start: 0.9447 (mt) cc_final: 0.8964 (mt) REVERT: E 262 GLN cc_start: 0.9324 (mm110) cc_final: 0.8946 (mm110) REVERT: E 270 LEU cc_start: 0.9739 (tp) cc_final: 0.9483 (mm) REVERT: E 271 ASN cc_start: 0.9193 (t0) cc_final: 0.8792 (t0) REVERT: E 282 HIS cc_start: 0.8957 (m90) cc_final: 0.8740 (m90) REVERT: E 297 PHE cc_start: 0.7844 (t80) cc_final: 0.7574 (t80) REVERT: F 85 SER cc_start: 0.9347 (t) cc_final: 0.9087 (p) REVERT: F 86 MET cc_start: 0.9239 (mtp) cc_final: 0.8962 (ttp) REVERT: F 101 ASN cc_start: 0.8834 (m-40) cc_final: 0.8470 (m-40) REVERT: F 129 CYS cc_start: 0.8778 (t) cc_final: 0.8064 (m) REVERT: F 134 GLU cc_start: 0.9150 (pt0) cc_final: 0.8656 (mp0) REVERT: F 136 LEU cc_start: 0.9623 (mt) cc_final: 0.9387 (mt) REVERT: F 143 LEU cc_start: 0.9092 (mt) cc_final: 0.8488 (tp) REVERT: F 167 GLN cc_start: 0.8982 (mt0) cc_final: 0.8660 (tt0) REVERT: F 173 ASP cc_start: 0.8813 (t0) cc_final: 0.8382 (t0) REVERT: F 184 GLU cc_start: 0.9113 (tt0) cc_final: 0.8752 (mp0) REVERT: F 187 ARG cc_start: 0.9289 (ptt90) cc_final: 0.8859 (ptt180) REVERT: F 190 GLN cc_start: 0.9339 (pp30) cc_final: 0.9095 (pp30) REVERT: F 191 GLU cc_start: 0.9153 (tt0) cc_final: 0.8754 (pt0) REVERT: F 235 LYS cc_start: 0.9295 (mttt) cc_final: 0.8885 (mmtt) REVERT: G 83 TRP cc_start: 0.8739 (m100) cc_final: 0.8133 (m100) REVERT: G 85 SER cc_start: 0.9394 (t) cc_final: 0.9156 (p) REVERT: G 86 MET cc_start: 0.9134 (mtp) cc_final: 0.8812 (ttp) REVERT: G 101 ASN cc_start: 0.8744 (m110) cc_final: 0.8415 (m-40) REVERT: G 129 CYS cc_start: 0.8945 (t) cc_final: 0.8507 (m) REVERT: G 134 GLU cc_start: 0.8905 (pt0) cc_final: 0.8645 (pt0) REVERT: G 136 LEU cc_start: 0.9605 (mt) cc_final: 0.9373 (mt) REVERT: G 143 LEU cc_start: 0.9121 (mt) cc_final: 0.8405 (tp) REVERT: G 167 GLN cc_start: 0.8989 (mt0) cc_final: 0.8684 (tt0) REVERT: G 173 ASP cc_start: 0.8969 (t0) cc_final: 0.8444 (t0) REVERT: G 184 GLU cc_start: 0.9163 (tt0) cc_final: 0.8795 (pt0) REVERT: G 186 LEU cc_start: 0.9649 (mp) cc_final: 0.9421 (mp) REVERT: G 187 ARG cc_start: 0.9377 (ptt90) cc_final: 0.9123 (ptt180) REVERT: G 218 PHE cc_start: 0.5274 (m-80) cc_final: 0.5047 (m-80) REVERT: G 260 ILE cc_start: 0.9458 (mt) cc_final: 0.9152 (mt) REVERT: G 270 LEU cc_start: 0.9729 (tp) cc_final: 0.9444 (mp) REVERT: G 271 ASN cc_start: 0.9433 (t0) cc_final: 0.9225 (t0) REVERT: G 275 ARG cc_start: 0.8739 (tmt170) cc_final: 0.8525 (tmt-80) REVERT: G 297 PHE cc_start: 0.7815 (t80) cc_final: 0.7563 (t80) REVERT: H 80 LYS cc_start: 0.8794 (mppt) cc_final: 0.8537 (mmtp) REVERT: H 83 TRP cc_start: 0.9002 (m-10) cc_final: 0.8730 (m100) REVERT: H 85 SER cc_start: 0.9288 (t) cc_final: 0.8809 (p) REVERT: H 129 CYS cc_start: 0.8852 (t) cc_final: 0.8273 (m) REVERT: H 134 GLU cc_start: 0.8912 (pt0) cc_final: 0.8666 (pt0) REVERT: H 136 LEU cc_start: 0.9619 (mt) cc_final: 0.9405 (mt) REVERT: H 145 MET cc_start: 0.8981 (mpp) cc_final: 0.8665 (mpp) REVERT: H 163 LEU cc_start: 0.8780 (tp) cc_final: 0.8543 (tp) REVERT: H 167 GLN cc_start: 0.9045 (mt0) cc_final: 0.8824 (mp10) REVERT: H 173 ASP cc_start: 0.8892 (t0) cc_final: 0.8542 (t0) REVERT: H 183 LEU cc_start: 0.9653 (tp) cc_final: 0.9442 (tp) REVERT: H 184 GLU cc_start: 0.9096 (tt0) cc_final: 0.8714 (mp0) REVERT: H 187 ARG cc_start: 0.9240 (ptt90) cc_final: 0.8675 (ptt180) REVERT: H 191 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8653 (mt-10) REVERT: H 195 ILE cc_start: 0.8350 (pt) cc_final: 0.8047 (pt) REVERT: H 218 PHE cc_start: 0.5012 (m-80) cc_final: 0.4015 (m-80) REVERT: H 227 LYS cc_start: 0.8578 (tptp) cc_final: 0.7465 (tptp) REVERT: H 235 LYS cc_start: 0.9285 (mttt) cc_final: 0.8960 (mmtt) REVERT: I 101 ASN cc_start: 0.8607 (m110) cc_final: 0.8312 (m-40) REVERT: I 134 GLU cc_start: 0.8777 (pt0) cc_final: 0.8379 (pt0) REVERT: I 136 LEU cc_start: 0.9570 (mt) cc_final: 0.9352 (mt) REVERT: I 145 MET cc_start: 0.8388 (mpp) cc_final: 0.8096 (mpp) REVERT: I 155 LEU cc_start: 0.9626 (tp) cc_final: 0.9422 (tp) REVERT: I 187 ARG cc_start: 0.9189 (ptt90) cc_final: 0.8720 (ptm160) REVERT: I 191 GLU cc_start: 0.9099 (tt0) cc_final: 0.8610 (pt0) REVERT: I 227 LYS cc_start: 0.8522 (tptp) cc_final: 0.8159 (tptp) REVERT: I 228 ARG cc_start: 0.8500 (ttp-110) cc_final: 0.7863 (ttp-110) REVERT: I 235 LYS cc_start: 0.9160 (mttt) cc_final: 0.8582 (mmtt) REVERT: I 270 LEU cc_start: 0.9745 (tp) cc_final: 0.9488 (mp) REVERT: I 271 ASN cc_start: 0.9507 (t0) cc_final: 0.9260 (t0) REVERT: J 77 GLN cc_start: 0.9417 (tm-30) cc_final: 0.9015 (tm-30) REVERT: J 83 TRP cc_start: 0.8662 (m100) cc_final: 0.8397 (m100) REVERT: J 101 ASN cc_start: 0.8555 (m110) cc_final: 0.8222 (m110) REVERT: J 108 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8308 (mt-10) REVERT: J 134 GLU cc_start: 0.8856 (pt0) cc_final: 0.8540 (pt0) REVERT: J 136 LEU cc_start: 0.9572 (mt) cc_final: 0.9360 (mt) REVERT: J 145 MET cc_start: 0.8616 (mpp) cc_final: 0.8263 (mpp) REVERT: J 183 LEU cc_start: 0.9652 (tp) cc_final: 0.9424 (pp) REVERT: J 184 GLU cc_start: 0.9110 (tt0) cc_final: 0.8714 (pt0) REVERT: J 187 ARG cc_start: 0.9199 (ptt90) cc_final: 0.8793 (ptt90) REVERT: J 191 GLU cc_start: 0.9063 (tt0) cc_final: 0.8548 (pt0) REVERT: J 227 LYS cc_start: 0.8492 (tptp) cc_final: 0.8030 (tptp) REVERT: J 262 GLN cc_start: 0.9266 (mm110) cc_final: 0.9031 (mm110) REVERT: K 77 GLN cc_start: 0.9439 (tm-30) cc_final: 0.8696 (tm-30) REVERT: K 101 ASN cc_start: 0.8634 (m110) cc_final: 0.8299 (m110) REVERT: K 108 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8438 (mt-10) REVERT: K 129 CYS cc_start: 0.8827 (t) cc_final: 0.8443 (m) REVERT: K 134 GLU cc_start: 0.8939 (pt0) cc_final: 0.8645 (pt0) REVERT: K 136 LEU cc_start: 0.9586 (mt) cc_final: 0.9363 (mt) REVERT: K 145 MET cc_start: 0.8402 (mpp) cc_final: 0.8134 (mpp) REVERT: K 155 LEU cc_start: 0.9652 (tp) cc_final: 0.9446 (tp) REVERT: K 173 ASP cc_start: 0.9039 (t0) cc_final: 0.8712 (t0) REVERT: K 187 ARG cc_start: 0.9144 (ptt90) cc_final: 0.8801 (ptt180) REVERT: K 191 GLU cc_start: 0.9185 (tt0) cc_final: 0.8693 (pt0) REVERT: K 227 LYS cc_start: 0.8542 (tptp) cc_final: 0.8047 (tptp) REVERT: K 258 GLN cc_start: 0.9166 (tt0) cc_final: 0.8828 (mt0) REVERT: K 262 GLN cc_start: 0.9217 (mm110) cc_final: 0.8872 (mm110) REVERT: K 270 LEU cc_start: 0.9721 (tp) cc_final: 0.9425 (mm) REVERT: K 282 HIS cc_start: 0.8881 (m90) cc_final: 0.8660 (m90) REVERT: K 284 LYS cc_start: 0.8391 (mppt) cc_final: 0.8181 (mmtm) REVERT: L 77 GLN cc_start: 0.9465 (tm-30) cc_final: 0.9180 (tm-30) REVERT: L 80 LYS cc_start: 0.8836 (mppt) cc_final: 0.8468 (mmtp) REVERT: L 101 ASN cc_start: 0.8518 (m110) cc_final: 0.8161 (m-40) REVERT: L 129 CYS cc_start: 0.8834 (t) cc_final: 0.8394 (m) REVERT: L 134 GLU cc_start: 0.8889 (pt0) cc_final: 0.8615 (pt0) REVERT: L 136 LEU cc_start: 0.9562 (mt) cc_final: 0.9353 (mt) REVERT: L 145 MET cc_start: 0.8365 (mpp) cc_final: 0.8100 (mpp) REVERT: L 155 LEU cc_start: 0.9642 (tp) cc_final: 0.9429 (tp) REVERT: L 173 ASP cc_start: 0.8803 (t0) cc_final: 0.8501 (t0) REVERT: L 187 ARG cc_start: 0.9173 (ptt90) cc_final: 0.8806 (ptt180) REVERT: L 191 GLU cc_start: 0.9107 (tt0) cc_final: 0.8581 (pt0) REVERT: L 227 LYS cc_start: 0.8474 (tptp) cc_final: 0.7776 (tptp) REVERT: L 270 LEU cc_start: 0.9728 (tp) cc_final: 0.9467 (mt) REVERT: L 271 ASN cc_start: 0.9553 (t0) cc_final: 0.9292 (t0) REVERT: M 86 MET cc_start: 0.8978 (ttp) cc_final: 0.8623 (ttp) REVERT: M 101 ASN cc_start: 0.8827 (m110) cc_final: 0.8542 (m110) REVERT: M 129 CYS cc_start: 0.8672 (t) cc_final: 0.8465 (t) REVERT: M 134 GLU cc_start: 0.8837 (pt0) cc_final: 0.8367 (pt0) REVERT: M 167 GLN cc_start: 0.9025 (mt0) cc_final: 0.8628 (tt0) REVERT: M 187 ARG cc_start: 0.9438 (ptt180) cc_final: 0.9188 (ptt180) REVERT: M 191 GLU cc_start: 0.9168 (mt-10) cc_final: 0.8707 (mt-10) REVERT: N 81 GLN cc_start: 0.9259 (tt0) cc_final: 0.9040 (pp30) REVERT: N 85 SER cc_start: 0.9305 (t) cc_final: 0.8979 (p) REVERT: N 101 ASN cc_start: 0.8784 (m110) cc_final: 0.8514 (m110) REVERT: N 129 CYS cc_start: 0.8652 (t) cc_final: 0.8366 (t) REVERT: N 134 GLU cc_start: 0.8817 (pt0) cc_final: 0.8354 (pt0) REVERT: N 167 GLN cc_start: 0.8916 (mt0) cc_final: 0.8623 (mp10) REVERT: N 173 ASP cc_start: 0.8854 (t0) cc_final: 0.8601 (t0) REVERT: N 184 GLU cc_start: 0.9149 (pt0) cc_final: 0.8948 (pt0) REVERT: N 187 ARG cc_start: 0.9151 (ptt90) cc_final: 0.8681 (ptm160) REVERT: N 191 GLU cc_start: 0.9101 (tt0) cc_final: 0.8611 (pt0) REVERT: N 218 PHE cc_start: 0.5697 (m-10) cc_final: 0.5156 (m-10) REVERT: N 235 LYS cc_start: 0.9110 (ptpt) cc_final: 0.8756 (mptt) REVERT: N 271 ASN cc_start: 0.9094 (t0) cc_final: 0.8766 (t0) REVERT: N 282 HIS cc_start: 0.8954 (m90) cc_final: 0.8743 (m90) REVERT: O 81 GLN cc_start: 0.9213 (tt0) cc_final: 0.9008 (pp30) REVERT: O 85 SER cc_start: 0.9315 (t) cc_final: 0.8961 (p) REVERT: O 101 ASN cc_start: 0.8745 (m110) cc_final: 0.8434 (m110) REVERT: O 129 CYS cc_start: 0.8653 (t) cc_final: 0.8399 (t) REVERT: O 134 GLU cc_start: 0.8850 (pt0) cc_final: 0.8416 (pt0) REVERT: O 136 LEU cc_start: 0.9597 (mt) cc_final: 0.9390 (mt) REVERT: O 173 ASP cc_start: 0.8848 (t0) cc_final: 0.8599 (t0) REVERT: O 186 LEU cc_start: 0.9644 (mp) cc_final: 0.9436 (mp) REVERT: O 187 ARG cc_start: 0.9278 (ptt90) cc_final: 0.8693 (ptm-80) REVERT: O 191 GLU cc_start: 0.9134 (tt0) cc_final: 0.8631 (pt0) REVERT: P 81 GLN cc_start: 0.9214 (tt0) cc_final: 0.8998 (pp30) REVERT: P 85 SER cc_start: 0.9272 (t) cc_final: 0.8917 (p) REVERT: P 101 ASN cc_start: 0.8780 (m110) cc_final: 0.8499 (m110) REVERT: P 129 CYS cc_start: 0.8636 (t) cc_final: 0.8344 (t) REVERT: P 134 GLU cc_start: 0.8854 (pt0) cc_final: 0.8396 (pt0) REVERT: P 173 ASP cc_start: 0.8875 (t0) cc_final: 0.8631 (t0) REVERT: P 186 LEU cc_start: 0.9653 (mp) cc_final: 0.9441 (mp) REVERT: P 187 ARG cc_start: 0.9276 (ptt90) cc_final: 0.8686 (ptm-80) REVERT: P 191 GLU cc_start: 0.9114 (tt0) cc_final: 0.8604 (pt0) REVERT: P 235 LYS cc_start: 0.9261 (ptpt) cc_final: 0.8827 (pttt) REVERT: Q 77 GLN cc_start: 0.9347 (tm-30) cc_final: 0.9075 (tm-30) REVERT: Q 101 ASN cc_start: 0.8974 (m-40) cc_final: 0.8756 (m-40) REVERT: Q 108 GLU cc_start: 0.8945 (mt-10) cc_final: 0.8686 (mt-10) REVERT: Q 129 CYS cc_start: 0.8897 (t) cc_final: 0.8498 (m) REVERT: Q 134 GLU cc_start: 0.8909 (pt0) cc_final: 0.8699 (pt0) REVERT: Q 136 LEU cc_start: 0.9536 (mt) cc_final: 0.9334 (mt) REVERT: Q 173 ASP cc_start: 0.8748 (t0) cc_final: 0.8466 (t0) REVERT: Q 186 LEU cc_start: 0.9568 (mp) cc_final: 0.9359 (mp) REVERT: Q 191 GLU cc_start: 0.9207 (tt0) cc_final: 0.8861 (pt0) REVERT: Q 270 LEU cc_start: 0.9804 (tp) cc_final: 0.9499 (mm) REVERT: R 80 LYS cc_start: 0.9175 (mmtm) cc_final: 0.8924 (mmtp) REVERT: R 101 ASN cc_start: 0.8613 (m-40) cc_final: 0.8265 (m-40) REVERT: R 129 CYS cc_start: 0.8666 (t) cc_final: 0.8303 (t) REVERT: R 134 GLU cc_start: 0.8755 (pt0) cc_final: 0.8313 (pt0) REVERT: R 187 ARG cc_start: 0.9356 (ptt90) cc_final: 0.8722 (ptt90) REVERT: R 200 MET cc_start: 0.9021 (mmm) cc_final: 0.8756 (mmm) REVERT: R 235 LYS cc_start: 0.9265 (mttt) cc_final: 0.8966 (mmtt) REVERT: S 80 LYS cc_start: 0.9158 (mmtm) cc_final: 0.8909 (mmtp) REVERT: S 101 ASN cc_start: 0.8552 (m110) cc_final: 0.8274 (m-40) REVERT: S 129 CYS cc_start: 0.8711 (t) cc_final: 0.8315 (t) REVERT: S 134 GLU cc_start: 0.8764 (pt0) cc_final: 0.8326 (pt0) REVERT: S 187 ARG cc_start: 0.9349 (ptt90) cc_final: 0.8720 (ptt90) REVERT: S 235 LYS cc_start: 0.9252 (mttt) cc_final: 0.8798 (mmtt) REVERT: T 80 LYS cc_start: 0.9206 (mmtm) cc_final: 0.8956 (mmtp) REVERT: T 86 MET cc_start: 0.9279 (ttp) cc_final: 0.8910 (ttp) REVERT: T 101 ASN cc_start: 0.8609 (m110) cc_final: 0.8290 (m-40) REVERT: T 108 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8254 (mt-10) REVERT: T 129 CYS cc_start: 0.8691 (t) cc_final: 0.8299 (t) REVERT: T 134 GLU cc_start: 0.8735 (pt0) cc_final: 0.8232 (pt0) REVERT: T 235 LYS cc_start: 0.9211 (mttt) cc_final: 0.8796 (mmtt) outliers start: 4 outliers final: 1 residues processed: 1520 average time/residue: 0.2454 time to fit residues: 590.7768 Evaluate side-chains 1279 residues out of total 3960 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1276 time to evaluate : 1.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 460 random chunks: chunk 107 optimal weight: 8.9990 chunk 59 optimal weight: 7.9990 chunk 158 optimal weight: 2.9990 chunk 317 optimal weight: 6.9990 chunk 89 optimal weight: 0.8980 chunk 197 optimal weight: 7.9990 chunk 161 optimal weight: 10.0000 chunk 183 optimal weight: 5.9990 chunk 148 optimal weight: 10.0000 chunk 357 optimal weight: 0.9980 chunk 284 optimal weight: 5.9990 overall best weight: 3.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 77 GLN D 258 GLN ** D 271 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 77 GLN ** O 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 258 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.102430 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.073455 restraints weight = 108619.954| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.075928 restraints weight = 79849.845| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3589 r_free = 0.3589 target = 0.077778 restraints weight = 64166.744| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.079175 restraints weight = 54506.577| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.080001 restraints weight = 48121.195| |-----------------------------------------------------------------------------| r_work (final): 0.3601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8235 moved from start: 0.6919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 38140 Z= 0.204 Angle : 0.818 9.713 51580 Z= 0.395 Chirality : 0.045 0.203 5940 Planarity : 0.006 0.091 6600 Dihedral : 10.241 145.495 5380 Min Nonbonded Distance : 2.306 Molprobity Statistics. All-atom Clashscore : 21.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.67 % Favored : 94.33 % Rotamer: Outliers : 0.05 % Allowed : 0.43 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.29 (0.13), residues: 4620 helix: 0.61 (0.09), residues: 2760 sheet: -1.64 (0.18), residues: 680 loop : 0.84 (0.25), residues: 1180 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG E 275 TYR 0.032 0.002 TYR N 113 PHE 0.023 0.002 PHE F 73 TRP 0.013 0.001 TRP G 83 HIS 0.008 0.001 HIS G 272 Details of bonding type rmsd covalent geometry : bond 0.00423 (38140) covalent geometry : angle 0.81795 (51580) hydrogen bonds : bond 0.03389 ( 2120) hydrogen bonds : angle 4.70843 ( 6240) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11050.85 seconds wall clock time: 190 minutes 20.70 seconds (11420.70 seconds total)