Starting phenix.real_space_refine on Sat Feb 7 20:47:59 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.44 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.map" model { file = "/net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ra0_53866/02_2026/9ra0_53866.cif" } resolution = 4.44 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= 0.014 sd= 0.100 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 288 5.16 5 C 22368 2.51 5 N 6288 2.21 5 O 6432 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 144 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 35376 Number of models: 1 Model: "" Number of chains: 24 Chain: "Aa" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ab" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ac" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ad" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ae" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Af" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ag" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ah" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ai" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Aj" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ak" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Al" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Am" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "An" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ao" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ap" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Aq" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ar" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "As" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "At" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Au" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Av" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Aw" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Chain: "Ax" Number of atoms: 1474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1474 Classifications: {'peptide': 178} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 166} Time building chain proxies: 8.17, per 1000 atoms: 0.23 Number of scatterers: 35376 At special positions: 0 Unit cell: (146.3, 146.3, 195.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 288 16.00 O 6432 8.00 N 6288 7.00 C 22368 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: 3.29 Conformation dependent library (CDL) restraints added in 1.5 seconds 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8304 Finding SS restraints... Secondary structure from input PDB file: 264 helices and 24 sheets defined 57.9% alpha, 5.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.11 Creating SS restraints... Processing helix chain 'Aa' and resid 103 through 110 Processing helix chain 'Aa' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAa 117 " --> pdb=" O ASPAa 113 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 123 through 139 Processing helix chain 'Aa' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAa 154 " --> pdb=" O ASNAa 150 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 182 through 188 Processing helix chain 'Aa' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAa 199 " --> pdb=" O GLNAa 195 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAa 205 " --> pdb=" O SERAa 201 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAa 223 " --> pdb=" O PROAa 219 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 229 through 231 No H-bonds generated for 'chain 'Aa' and resid 229 through 231' Processing helix chain 'Aa' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAa 237 " --> pdb=" O ALAAa 233 " (cutoff:3.500A) Processing helix chain 'Aa' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAa 251 " --> pdb=" O PROAa 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAa 252 " --> pdb=" O ASNAa 248 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 103 through 110 Processing helix chain 'Ab' and resid 113 through 118 removed outlier: 3.595A pdb=" N ILEAb 117 " --> pdb=" O ASPAb 113 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 123 through 139 Processing helix chain 'Ab' and resid 141 through 158 removed outlier: 3.646A pdb=" N VALAb 154 " --> pdb=" O ASNAb 150 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 182 through 188 Processing helix chain 'Ab' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAb 199 " --> pdb=" O GLNAb 195 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAb 205 " --> pdb=" O SERAb 201 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAb 223 " --> pdb=" O PROAb 219 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 229 through 231 No H-bonds generated for 'chain 'Ab' and resid 229 through 231' Processing helix chain 'Ab' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAb 237 " --> pdb=" O ALAAb 233 " (cutoff:3.500A) Processing helix chain 'Ab' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAb 251 " --> pdb=" O PROAb 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAb 252 " --> pdb=" O ASNAb 248 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 103 through 110 Processing helix chain 'Ac' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAc 117 " --> pdb=" O ASPAc 113 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 123 through 139 Processing helix chain 'Ac' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAc 154 " --> pdb=" O ASNAc 150 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 182 through 188 Processing helix chain 'Ac' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAc 199 " --> pdb=" O GLNAc 195 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAc 205 " --> pdb=" O SERAc 201 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAc 223 " --> pdb=" O PROAc 219 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 229 through 231 No H-bonds generated for 'chain 'Ac' and resid 229 through 231' Processing helix chain 'Ac' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAc 237 " --> pdb=" O ALAAc 233 " (cutoff:3.500A) Processing helix chain 'Ac' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAc 251 " --> pdb=" O PROAc 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAc 252 " --> pdb=" O ASNAc 248 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 103 through 110 Processing helix chain 'Ad' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAd 117 " --> pdb=" O ASPAd 113 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 123 through 139 Processing helix chain 'Ad' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAd 154 " --> pdb=" O ASNAd 150 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 182 through 188 Processing helix chain 'Ad' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAd 199 " --> pdb=" O GLNAd 195 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAd 205 " --> pdb=" O SERAd 201 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAd 223 " --> pdb=" O PROAd 219 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 229 through 231 No H-bonds generated for 'chain 'Ad' and resid 229 through 231' Processing helix chain 'Ad' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAd 237 " --> pdb=" O ALAAd 233 " (cutoff:3.500A) Processing helix chain 'Ad' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAd 251 " --> pdb=" O PROAd 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAd 252 " --> pdb=" O ASNAd 248 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 103 through 110 Processing helix chain 'Ae' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAe 117 " --> pdb=" O ASPAe 113 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 123 through 139 Processing helix chain 'Ae' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAe 154 " --> pdb=" O ASNAe 150 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 182 through 188 Processing helix chain 'Ae' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAe 199 " --> pdb=" O GLNAe 195 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAe 205 " --> pdb=" O SERAe 201 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAe 223 " --> pdb=" O PROAe 219 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 229 through 231 No H-bonds generated for 'chain 'Ae' and resid 229 through 231' Processing helix chain 'Ae' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAe 237 " --> pdb=" O ALAAe 233 " (cutoff:3.500A) Processing helix chain 'Ae' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAe 251 " --> pdb=" O PROAe 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAe 252 " --> pdb=" O ASNAe 248 " (cutoff:3.500A) Processing helix chain 'Af' and resid 103 through 110 Processing helix chain 'Af' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAf 117 " --> pdb=" O ASPAf 113 " (cutoff:3.500A) Processing helix chain 'Af' and resid 123 through 139 Processing helix chain 'Af' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAf 154 " --> pdb=" O ASNAf 150 " (cutoff:3.500A) Processing helix chain 'Af' and resid 182 through 188 Processing helix chain 'Af' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAf 199 " --> pdb=" O GLNAf 195 " (cutoff:3.500A) Processing helix chain 'Af' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAf 205 " --> pdb=" O SERAf 201 " (cutoff:3.500A) Processing helix chain 'Af' and resid 219 through 225 removed outlier: 3.510A pdb=" N LEUAf 223 " --> pdb=" O PROAf 219 " (cutoff:3.500A) Processing helix chain 'Af' and resid 229 through 231 No H-bonds generated for 'chain 'Af' and resid 229 through 231' Processing helix chain 'Af' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAf 237 " --> pdb=" O ALAAf 233 " (cutoff:3.500A) Processing helix chain 'Af' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAf 251 " --> pdb=" O PROAf 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAf 252 " --> pdb=" O ASNAf 248 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 103 through 110 Processing helix chain 'Ag' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAg 117 " --> pdb=" O ASPAg 113 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 123 through 139 Processing helix chain 'Ag' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAg 154 " --> pdb=" O ASNAg 150 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 182 through 188 Processing helix chain 'Ag' and resid 192 through 199 removed outlier: 3.657A pdb=" N HISAg 199 " --> pdb=" O GLNAg 195 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAg 205 " --> pdb=" O SERAg 201 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAg 223 " --> pdb=" O PROAg 219 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 229 through 231 No H-bonds generated for 'chain 'Ag' and resid 229 through 231' Processing helix chain 'Ag' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAg 237 " --> pdb=" O ALAAg 233 " (cutoff:3.500A) Processing helix chain 'Ag' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAg 251 " --> pdb=" O PROAg 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAg 252 " --> pdb=" O ASNAg 248 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 103 through 110 Processing helix chain 'Ah' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAh 117 " --> pdb=" O ASPAh 113 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 123 through 139 Processing helix chain 'Ah' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAh 154 " --> pdb=" O ASNAh 150 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 182 through 188 Processing helix chain 'Ah' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAh 199 " --> pdb=" O GLNAh 195 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAh 205 " --> pdb=" O SERAh 201 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAh 223 " --> pdb=" O PROAh 219 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 229 through 231 No H-bonds generated for 'chain 'Ah' and resid 229 through 231' Processing helix chain 'Ah' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAh 237 " --> pdb=" O ALAAh 233 " (cutoff:3.500A) Processing helix chain 'Ah' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAh 251 " --> pdb=" O PROAh 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAh 252 " --> pdb=" O ASNAh 248 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 103 through 110 Processing helix chain 'Ai' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAi 117 " --> pdb=" O ASPAi 113 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 123 through 139 Processing helix chain 'Ai' and resid 141 through 158 removed outlier: 3.649A pdb=" N VALAi 154 " --> pdb=" O ASNAi 150 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 182 through 188 Processing helix chain 'Ai' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAi 199 " --> pdb=" O GLNAi 195 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAi 205 " --> pdb=" O SERAi 201 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAi 223 " --> pdb=" O PROAi 219 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 229 through 231 No H-bonds generated for 'chain 'Ai' and resid 229 through 231' Processing helix chain 'Ai' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAi 237 " --> pdb=" O ALAAi 233 " (cutoff:3.500A) Processing helix chain 'Ai' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAi 251 " --> pdb=" O PROAi 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAi 252 " --> pdb=" O ASNAi 248 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 103 through 110 Processing helix chain 'Aj' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAj 117 " --> pdb=" O ASPAj 113 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 123 through 139 Processing helix chain 'Aj' and resid 141 through 158 removed outlier: 3.646A pdb=" N VALAj 154 " --> pdb=" O ASNAj 150 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 182 through 188 Processing helix chain 'Aj' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAj 199 " --> pdb=" O GLNAj 195 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAj 205 " --> pdb=" O SERAj 201 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAj 223 " --> pdb=" O PROAj 219 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 229 through 231 No H-bonds generated for 'chain 'Aj' and resid 229 through 231' Processing helix chain 'Aj' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAj 237 " --> pdb=" O ALAAj 233 " (cutoff:3.500A) Processing helix chain 'Aj' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAj 251 " --> pdb=" O PROAj 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAj 252 " --> pdb=" O ASNAj 248 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 103 through 110 Processing helix chain 'Ak' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAk 117 " --> pdb=" O ASPAk 113 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 123 through 139 Processing helix chain 'Ak' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAk 154 " --> pdb=" O ASNAk 150 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 182 through 188 Processing helix chain 'Ak' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAk 199 " --> pdb=" O GLNAk 195 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAk 205 " --> pdb=" O SERAk 201 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAk 223 " --> pdb=" O PROAk 219 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 229 through 231 No H-bonds generated for 'chain 'Ak' and resid 229 through 231' Processing helix chain 'Ak' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAk 237 " --> pdb=" O ALAAk 233 " (cutoff:3.500A) Processing helix chain 'Ak' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAk 251 " --> pdb=" O PROAk 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAk 252 " --> pdb=" O ASNAk 248 " (cutoff:3.500A) Processing helix chain 'Al' and resid 103 through 110 Processing helix chain 'Al' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAl 117 " --> pdb=" O ASPAl 113 " (cutoff:3.500A) Processing helix chain 'Al' and resid 123 through 139 Processing helix chain 'Al' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAl 154 " --> pdb=" O ASNAl 150 " (cutoff:3.500A) Processing helix chain 'Al' and resid 182 through 188 Processing helix chain 'Al' and resid 192 through 199 removed outlier: 3.657A pdb=" N HISAl 199 " --> pdb=" O GLNAl 195 " (cutoff:3.500A) Processing helix chain 'Al' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAl 205 " --> pdb=" O SERAl 201 " (cutoff:3.500A) Processing helix chain 'Al' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAl 223 " --> pdb=" O PROAl 219 " (cutoff:3.500A) Processing helix chain 'Al' and resid 229 through 231 No H-bonds generated for 'chain 'Al' and resid 229 through 231' Processing helix chain 'Al' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAl 237 " --> pdb=" O ALAAl 233 " (cutoff:3.500A) Processing helix chain 'Al' and resid 247 through 256 removed outlier: 3.544A pdb=" N ARGAl 251 " --> pdb=" O PROAl 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAl 252 " --> pdb=" O ASNAl 248 " (cutoff:3.500A) Processing helix chain 'Am' and resid 103 through 110 Processing helix chain 'Am' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAm 117 " --> pdb=" O ASPAm 113 " (cutoff:3.500A) Processing helix chain 'Am' and resid 123 through 139 Processing helix chain 'Am' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAm 154 " --> pdb=" O ASNAm 150 " (cutoff:3.500A) Processing helix chain 'Am' and resid 182 through 188 Processing helix chain 'Am' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAm 199 " --> pdb=" O GLNAm 195 " (cutoff:3.500A) Processing helix chain 'Am' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAm 205 " --> pdb=" O SERAm 201 " (cutoff:3.500A) Processing helix chain 'Am' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAm 223 " --> pdb=" O PROAm 219 " (cutoff:3.500A) Processing helix chain 'Am' and resid 229 through 231 No H-bonds generated for 'chain 'Am' and resid 229 through 231' Processing helix chain 'Am' and resid 232 through 237 removed outlier: 4.280A pdb=" N PHEAm 237 " --> pdb=" O ALAAm 233 " (cutoff:3.500A) Processing helix chain 'Am' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAm 251 " --> pdb=" O PROAm 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAm 252 " --> pdb=" O ASNAm 248 " (cutoff:3.500A) Processing helix chain 'An' and resid 103 through 110 Processing helix chain 'An' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAn 117 " --> pdb=" O ASPAn 113 " (cutoff:3.500A) Processing helix chain 'An' and resid 123 through 139 Processing helix chain 'An' and resid 141 through 158 removed outlier: 3.649A pdb=" N VALAn 154 " --> pdb=" O ASNAn 150 " (cutoff:3.500A) Processing helix chain 'An' and resid 182 through 188 Processing helix chain 'An' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAn 199 " --> pdb=" O GLNAn 195 " (cutoff:3.500A) Processing helix chain 'An' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAn 205 " --> pdb=" O SERAn 201 " (cutoff:3.500A) Processing helix chain 'An' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAn 223 " --> pdb=" O PROAn 219 " (cutoff:3.500A) Processing helix chain 'An' and resid 229 through 231 No H-bonds generated for 'chain 'An' and resid 229 through 231' Processing helix chain 'An' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAn 237 " --> pdb=" O ALAAn 233 " (cutoff:3.500A) Processing helix chain 'An' and resid 247 through 256 removed outlier: 3.541A pdb=" N ARGAn 251 " --> pdb=" O PROAn 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAn 252 " --> pdb=" O ASNAn 248 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 103 through 110 Processing helix chain 'Ao' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAo 117 " --> pdb=" O ASPAo 113 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 123 through 139 Processing helix chain 'Ao' and resid 141 through 158 removed outlier: 3.649A pdb=" N VALAo 154 " --> pdb=" O ASNAo 150 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 182 through 188 Processing helix chain 'Ao' and resid 192 through 199 removed outlier: 3.657A pdb=" N HISAo 199 " --> pdb=" O GLNAo 195 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAo 205 " --> pdb=" O SERAo 201 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAo 223 " --> pdb=" O PROAo 219 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 229 through 231 No H-bonds generated for 'chain 'Ao' and resid 229 through 231' Processing helix chain 'Ao' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAo 237 " --> pdb=" O ALAAo 233 " (cutoff:3.500A) Processing helix chain 'Ao' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAo 251 " --> pdb=" O PROAo 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAo 252 " --> pdb=" O ASNAo 248 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 103 through 110 Processing helix chain 'Ap' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAp 117 " --> pdb=" O ASPAp 113 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 123 through 139 Processing helix chain 'Ap' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAp 154 " --> pdb=" O ASNAp 150 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 182 through 188 Processing helix chain 'Ap' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAp 199 " --> pdb=" O GLNAp 195 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 201 through 213 removed outlier: 3.604A pdb=" N GLUAp 205 " --> pdb=" O SERAp 201 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAp 223 " --> pdb=" O PROAp 219 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 229 through 231 No H-bonds generated for 'chain 'Ap' and resid 229 through 231' Processing helix chain 'Ap' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAp 237 " --> pdb=" O ALAAp 233 " (cutoff:3.500A) Processing helix chain 'Ap' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAp 251 " --> pdb=" O PROAp 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAp 252 " --> pdb=" O ASNAp 248 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 103 through 110 Processing helix chain 'Aq' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAq 117 " --> pdb=" O ASPAq 113 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 123 through 139 Processing helix chain 'Aq' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAq 154 " --> pdb=" O ASNAq 150 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 182 through 188 Processing helix chain 'Aq' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAq 199 " --> pdb=" O GLNAq 195 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 201 through 213 removed outlier: 3.604A pdb=" N GLUAq 205 " --> pdb=" O SERAq 201 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAq 223 " --> pdb=" O PROAq 219 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 229 through 231 No H-bonds generated for 'chain 'Aq' and resid 229 through 231' Processing helix chain 'Aq' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAq 237 " --> pdb=" O ALAAq 233 " (cutoff:3.500A) Processing helix chain 'Aq' and resid 247 through 256 removed outlier: 3.544A pdb=" N ARGAq 251 " --> pdb=" O PROAq 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAq 252 " --> pdb=" O ASNAq 248 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 103 through 110 Processing helix chain 'Ar' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAr 117 " --> pdb=" O ASPAr 113 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 123 through 139 Processing helix chain 'Ar' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAr 154 " --> pdb=" O ASNAr 150 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 182 through 188 Processing helix chain 'Ar' and resid 192 through 199 removed outlier: 3.654A pdb=" N HISAr 199 " --> pdb=" O GLNAr 195 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAr 205 " --> pdb=" O SERAr 201 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAr 223 " --> pdb=" O PROAr 219 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 229 through 231 No H-bonds generated for 'chain 'Ar' and resid 229 through 231' Processing helix chain 'Ar' and resid 232 through 237 removed outlier: 4.279A pdb=" N PHEAr 237 " --> pdb=" O ALAAr 233 " (cutoff:3.500A) Processing helix chain 'Ar' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAr 251 " --> pdb=" O PROAr 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAr 252 " --> pdb=" O ASNAr 248 " (cutoff:3.500A) Processing helix chain 'As' and resid 103 through 110 Processing helix chain 'As' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAs 117 " --> pdb=" O ASPAs 113 " (cutoff:3.500A) Processing helix chain 'As' and resid 123 through 139 Processing helix chain 'As' and resid 141 through 158 removed outlier: 3.649A pdb=" N VALAs 154 " --> pdb=" O ASNAs 150 " (cutoff:3.500A) Processing helix chain 'As' and resid 182 through 188 Processing helix chain 'As' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAs 199 " --> pdb=" O GLNAs 195 " (cutoff:3.500A) Processing helix chain 'As' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAs 205 " --> pdb=" O SERAs 201 " (cutoff:3.500A) Processing helix chain 'As' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAs 223 " --> pdb=" O PROAs 219 " (cutoff:3.500A) Processing helix chain 'As' and resid 229 through 231 No H-bonds generated for 'chain 'As' and resid 229 through 231' Processing helix chain 'As' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAs 237 " --> pdb=" O ALAAs 233 " (cutoff:3.500A) Processing helix chain 'As' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAs 251 " --> pdb=" O PROAs 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAs 252 " --> pdb=" O ASNAs 248 " (cutoff:3.500A) Processing helix chain 'At' and resid 103 through 110 Processing helix chain 'At' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAt 117 " --> pdb=" O ASPAt 113 " (cutoff:3.500A) Processing helix chain 'At' and resid 123 through 139 Processing helix chain 'At' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAt 154 " --> pdb=" O ASNAt 150 " (cutoff:3.500A) Processing helix chain 'At' and resid 182 through 188 Processing helix chain 'At' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAt 199 " --> pdb=" O GLNAt 195 " (cutoff:3.500A) Processing helix chain 'At' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAt 205 " --> pdb=" O SERAt 201 " (cutoff:3.500A) Processing helix chain 'At' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAt 223 " --> pdb=" O PROAt 219 " (cutoff:3.500A) Processing helix chain 'At' and resid 229 through 231 No H-bonds generated for 'chain 'At' and resid 229 through 231' Processing helix chain 'At' and resid 232 through 237 removed outlier: 4.280A pdb=" N PHEAt 237 " --> pdb=" O ALAAt 233 " (cutoff:3.500A) Processing helix chain 'At' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAt 251 " --> pdb=" O PROAt 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAt 252 " --> pdb=" O ASNAt 248 " (cutoff:3.500A) Processing helix chain 'Au' and resid 103 through 110 Processing helix chain 'Au' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAu 117 " --> pdb=" O ASPAu 113 " (cutoff:3.500A) Processing helix chain 'Au' and resid 123 through 139 Processing helix chain 'Au' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAu 154 " --> pdb=" O ASNAu 150 " (cutoff:3.500A) Processing helix chain 'Au' and resid 182 through 188 Processing helix chain 'Au' and resid 192 through 199 removed outlier: 3.657A pdb=" N HISAu 199 " --> pdb=" O GLNAu 195 " (cutoff:3.500A) Processing helix chain 'Au' and resid 201 through 213 removed outlier: 3.602A pdb=" N GLUAu 205 " --> pdb=" O SERAu 201 " (cutoff:3.500A) Processing helix chain 'Au' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAu 223 " --> pdb=" O PROAu 219 " (cutoff:3.500A) Processing helix chain 'Au' and resid 229 through 231 No H-bonds generated for 'chain 'Au' and resid 229 through 231' Processing helix chain 'Au' and resid 232 through 237 removed outlier: 4.280A pdb=" N PHEAu 237 " --> pdb=" O ALAAu 233 " (cutoff:3.500A) Processing helix chain 'Au' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAu 251 " --> pdb=" O PROAu 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAu 252 " --> pdb=" O ASNAu 248 " (cutoff:3.500A) Processing helix chain 'Av' and resid 103 through 110 Processing helix chain 'Av' and resid 113 through 118 removed outlier: 3.593A pdb=" N ILEAv 117 " --> pdb=" O ASPAv 113 " (cutoff:3.500A) Processing helix chain 'Av' and resid 123 through 139 Processing helix chain 'Av' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAv 154 " --> pdb=" O ASNAv 150 " (cutoff:3.500A) Processing helix chain 'Av' and resid 182 through 188 Processing helix chain 'Av' and resid 192 through 199 removed outlier: 3.657A pdb=" N HISAv 199 " --> pdb=" O GLNAv 195 " (cutoff:3.500A) Processing helix chain 'Av' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAv 205 " --> pdb=" O SERAv 201 " (cutoff:3.500A) Processing helix chain 'Av' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAv 223 " --> pdb=" O PROAv 219 " (cutoff:3.500A) Processing helix chain 'Av' and resid 229 through 231 No H-bonds generated for 'chain 'Av' and resid 229 through 231' Processing helix chain 'Av' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAv 237 " --> pdb=" O ALAAv 233 " (cutoff:3.500A) Processing helix chain 'Av' and resid 247 through 256 removed outlier: 3.542A pdb=" N ARGAv 251 " --> pdb=" O PROAv 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAv 252 " --> pdb=" O ASNAv 248 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 103 through 110 Processing helix chain 'Aw' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAw 117 " --> pdb=" O ASPAw 113 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 123 through 139 Processing helix chain 'Aw' and resid 141 through 158 removed outlier: 3.647A pdb=" N VALAw 154 " --> pdb=" O ASNAw 150 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 182 through 188 Processing helix chain 'Aw' and resid 192 through 199 removed outlier: 3.656A pdb=" N HISAw 199 " --> pdb=" O GLNAw 195 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAw 205 " --> pdb=" O SERAw 201 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 219 through 225 removed outlier: 3.508A pdb=" N LEUAw 223 " --> pdb=" O PROAw 219 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 229 through 231 No H-bonds generated for 'chain 'Aw' and resid 229 through 231' Processing helix chain 'Aw' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAw 237 " --> pdb=" O ALAAw 233 " (cutoff:3.500A) Processing helix chain 'Aw' and resid 247 through 256 removed outlier: 3.541A pdb=" N ARGAw 251 " --> pdb=" O PROAw 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLUAw 252 " --> pdb=" O ASNAw 248 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 103 through 110 Processing helix chain 'Ax' and resid 113 through 118 removed outlier: 3.594A pdb=" N ILEAx 117 " --> pdb=" O ASPAx 113 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 123 through 139 Processing helix chain 'Ax' and resid 141 through 158 removed outlier: 3.648A pdb=" N VALAx 154 " --> pdb=" O ASNAx 150 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 182 through 188 Processing helix chain 'Ax' and resid 192 through 199 removed outlier: 3.655A pdb=" N HISAx 199 " --> pdb=" O GLNAx 195 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 201 through 213 removed outlier: 3.603A pdb=" N GLUAx 205 " --> pdb=" O SERAx 201 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 219 through 225 removed outlier: 3.509A pdb=" N LEUAx 223 " --> pdb=" O PROAx 219 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 229 through 231 No H-bonds generated for 'chain 'Ax' and resid 229 through 231' Processing helix chain 'Ax' and resid 232 through 237 removed outlier: 4.278A pdb=" N PHEAx 237 " --> pdb=" O ALAAx 233 " (cutoff:3.500A) Processing helix chain 'Ax' and resid 247 through 256 removed outlier: 3.543A pdb=" N ARGAx 251 " --> pdb=" O PROAx 247 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLUAx 252 " --> pdb=" O ASNAx 248 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'Aa' and resid 168 through 173 Processing sheet with id=AA2, first strand: chain 'Ab' and resid 168 through 173 Processing sheet with id=AA3, first strand: chain 'Ac' and resid 168 through 173 Processing sheet with id=AA4, first strand: chain 'Ad' and resid 168 through 173 Processing sheet with id=AA5, first strand: chain 'Ae' and resid 168 through 173 Processing sheet with id=AA6, first strand: chain 'Af' and resid 168 through 173 Processing sheet with id=AA7, first strand: chain 'Ag' and resid 168 through 173 Processing sheet with id=AA8, first strand: chain 'Ah' and resid 168 through 173 Processing sheet with id=AA9, first strand: chain 'Ai' and resid 168 through 173 Processing sheet with id=AB1, first strand: chain 'Aj' and resid 168 through 173 Processing sheet with id=AB2, first strand: chain 'Ak' and resid 168 through 173 Processing sheet with id=AB3, first strand: chain 'Al' and resid 168 through 173 Processing sheet with id=AB4, first strand: chain 'Am' and resid 168 through 173 Processing sheet with id=AB5, first strand: chain 'An' and resid 168 through 173 Processing sheet with id=AB6, first strand: chain 'Ao' and resid 168 through 173 Processing sheet with id=AB7, first strand: chain 'Ap' and resid 168 through 173 Processing sheet with id=AB8, first strand: chain 'Aq' and resid 168 through 173 Processing sheet with id=AB9, first strand: chain 'Ar' and resid 168 through 173 Processing sheet with id=AC1, first strand: chain 'As' and resid 168 through 173 Processing sheet with id=AC2, first strand: chain 'At' and resid 168 through 173 Processing sheet with id=AC3, first strand: chain 'Au' and resid 168 through 173 Processing sheet with id=AC4, first strand: chain 'Av' and resid 168 through 173 Processing sheet with id=AC5, first strand: chain 'Aw' and resid 168 through 173 Processing sheet with id=AC6, first strand: chain 'Ax' and resid 168 through 173 1392 hydrogen bonds defined for protein. 4104 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: 6.37 Time building geometry restraints manager: 4.23 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 11395 1.34 - 1.45: 5437 1.45 - 1.57: 18880 1.57 - 1.69: 0 1.69 - 1.80: 528 Bond restraints: 36240 Sorted by residual: bond pdb=" C THRAl 246 " pdb=" N PROAl 247 " ideal model delta sigma weight residual 1.332 1.369 -0.038 1.26e-02 6.30e+03 8.97e+00 bond pdb=" C THRAe 246 " pdb=" N PROAe 247 " ideal model delta sigma weight residual 1.332 1.369 -0.038 1.26e-02 6.30e+03 8.90e+00 bond pdb=" C THRAu 246 " pdb=" N PROAu 247 " ideal model delta sigma weight residual 1.332 1.369 -0.037 1.26e-02 6.30e+03 8.81e+00 bond pdb=" C THRAp 246 " pdb=" N PROAp 247 " ideal model delta sigma weight residual 1.332 1.369 -0.037 1.26e-02 6.30e+03 8.79e+00 bond pdb=" C THRAj 246 " pdb=" N PROAj 247 " ideal model delta sigma weight residual 1.332 1.369 -0.037 1.26e-02 6.30e+03 8.74e+00 ... (remaining 36235 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.75: 45940 1.75 - 3.50: 2590 3.50 - 5.25: 358 5.25 - 7.00: 72 7.00 - 8.74: 24 Bond angle restraints: 48984 Sorted by residual: angle pdb=" O THRAl 246 " pdb=" C THRAl 246 " pdb=" N PROAl 247 " ideal model delta sigma weight residual 121.30 117.16 4.14 8.90e-01 1.26e+00 2.16e+01 angle pdb=" CA THRAl 246 " pdb=" C THRAl 246 " pdb=" N PROAl 247 " ideal model delta sigma weight residual 118.87 123.06 -4.19 9.00e-01 1.23e+00 2.16e+01 angle pdb=" CA THRAi 246 " pdb=" C THRAi 246 " pdb=" N PROAi 247 " ideal model delta sigma weight residual 118.87 123.05 -4.18 9.00e-01 1.23e+00 2.16e+01 angle pdb=" CA THRAo 246 " pdb=" C THRAo 246 " pdb=" N PROAo 247 " ideal model delta sigma weight residual 118.87 123.04 -4.17 9.00e-01 1.23e+00 2.15e+01 angle pdb=" CA THRAf 246 " pdb=" C THRAf 246 " pdb=" N PROAf 247 " ideal model delta sigma weight residual 118.87 123.04 -4.17 9.00e-01 1.23e+00 2.15e+01 ... (remaining 48979 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 20088 17.95 - 35.90: 1896 35.90 - 53.85: 224 53.85 - 71.80: 64 71.80 - 89.75: 48 Dihedral angle restraints: 22320 sinusoidal: 9552 harmonic: 12768 Sorted by residual: dihedral pdb=" CA PHEAu 237 " pdb=" C PHEAu 237 " pdb=" N ASPAu 238 " pdb=" CA ASPAu 238 " ideal model delta harmonic sigma weight residual -180.00 -154.80 -25.20 0 5.00e+00 4.00e-02 2.54e+01 dihedral pdb=" CA PHEAt 237 " pdb=" C PHEAt 237 " pdb=" N ASPAt 238 " pdb=" CA ASPAt 238 " ideal model delta harmonic sigma weight residual 180.00 -154.83 -25.17 0 5.00e+00 4.00e-02 2.53e+01 dihedral pdb=" CA PHEAw 237 " pdb=" C PHEAw 237 " pdb=" N ASPAw 238 " pdb=" CA ASPAw 238 " ideal model delta harmonic sigma weight residual -180.00 -154.84 -25.16 0 5.00e+00 4.00e-02 2.53e+01 ... (remaining 22317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 3384 0.041 - 0.082: 1304 0.082 - 0.123: 324 0.123 - 0.164: 27 0.164 - 0.205: 25 Chirality restraints: 5064 Sorted by residual: chirality pdb=" CA PROAj 247 " pdb=" N PROAj 247 " pdb=" C PROAj 247 " pdb=" CB PROAj 247 " both_signs ideal model delta sigma weight residual False 2.72 2.51 0.21 2.00e-01 2.50e+01 1.05e+00 chirality pdb=" CA PROAf 247 " pdb=" N PROAf 247 " pdb=" C PROAf 247 " pdb=" CB PROAf 247 " both_signs ideal model delta sigma weight residual False 2.72 2.51 0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" CA PROAn 247 " pdb=" N PROAn 247 " pdb=" C PROAn 247 " pdb=" CB PROAn 247 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 1.03e+00 ... (remaining 5061 not shown) Planarity restraints: 6456 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLYAj 174 " -0.012 2.00e-02 2.50e+03 2.55e-02 6.48e+00 pdb=" C GLYAj 174 " 0.044 2.00e-02 2.50e+03 pdb=" O GLYAj 174 " -0.016 2.00e-02 2.50e+03 pdb=" N ASNAj 175 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYAr 174 " -0.012 2.00e-02 2.50e+03 2.53e-02 6.40e+00 pdb=" C GLYAr 174 " 0.044 2.00e-02 2.50e+03 pdb=" O GLYAr 174 " -0.016 2.00e-02 2.50e+03 pdb=" N ASNAr 175 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYAn 174 " 0.012 2.00e-02 2.50e+03 2.53e-02 6.39e+00 pdb=" C GLYAn 174 " -0.044 2.00e-02 2.50e+03 pdb=" O GLYAn 174 " 0.016 2.00e-02 2.50e+03 pdb=" N ASNAn 175 " 0.015 2.00e-02 2.50e+03 ... (remaining 6453 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 1307 2.69 - 3.24: 41083 3.24 - 3.80: 58760 3.80 - 4.35: 71379 4.35 - 4.90: 110476 Nonbonded interactions: 283005 Sorted by model distance: nonbonded pdb=" ND2 ASNAm 98 " pdb=" OD1 ASNAo 175 " model vdw 2.140 3.120 nonbonded pdb=" ND2 ASNAs 98 " pdb=" OD1 ASNAu 175 " model vdw 2.209 3.120 nonbonded pdb=" ND2 ASNAo 98 " pdb=" OD1 ASNAq 175 " model vdw 2.211 3.120 nonbonded pdb=" ND2 ASNAa 98 " pdb=" OD1 ASNAc 175 " model vdw 2.254 3.120 nonbonded pdb=" ND2 ASNAv 98 " pdb=" OD1 ASNAx 175 " model vdw 2.273 3.120 ... (remaining 283000 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: 0.13 Found NCS groups: ncs_group { reference = chain 'Aa' selection = chain 'Ab' selection = chain 'Ac' selection = chain 'Ad' selection = chain 'Ae' selection = chain 'Af' selection = chain 'Ag' selection = chain 'Ah' selection = chain 'Ai' selection = chain 'Aj' selection = chain 'Ak' selection = chain 'Al' selection = chain 'Am' selection = chain 'An' selection = chain 'Ao' selection = chain 'Ap' selection = chain 'Aq' selection = chain 'Ar' selection = chain 'As' selection = chain 'At' selection = chain 'Au' selection = chain 'Av' selection = chain 'Aw' selection = chain 'Ax' } 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: 2.680 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: 0.520 Check model and map are aligned: 0.100 Set scattering table: 0.090 Process input model: 31.910 Find NCS groups from input model: 0.520 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 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 : 0.008 0.038 36240 Z= 0.424 Angle : 0.917 8.744 48984 Z= 0.589 Chirality : 0.046 0.205 5064 Planarity : 0.004 0.025 6456 Dihedral : 13.941 89.752 14016 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 15.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.89 % Favored : 93.11 % Rotamer: Outliers : 0.00 % Allowed : 11.21 % Favored : 88.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -5.07 (0.10), residues: 4224 helix: -3.14 (0.07), residues: 2184 sheet: -5.86 (0.11), residues: 240 loop : -3.14 (0.14), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARGAi 220 TYR 0.013 0.002 TYRAm 217 PHE 0.025 0.003 PHEAa 127 TRP 0.015 0.002 TRPAc 130 HIS 0.003 0.001 HISAi 254 Details of bonding type rmsd covalent geometry : bond 0.00751 (36240) covalent geometry : angle 0.91680 (48984) hydrogen bonds : bond 0.13637 ( 1392) hydrogen bonds : angle 7.48594 ( 4104) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2087 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 2087 time to evaluate : 1.427 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: Aa 93 LEU cc_start: 0.8859 (mt) cc_final: 0.8599 (mp) REVERT: Aa 109 GLN cc_start: 0.9295 (pt0) cc_final: 0.8874 (pp30) REVERT: Aa 116 ASP cc_start: 0.7937 (m-30) cc_final: 0.7613 (m-30) REVERT: Aa 128 GLN cc_start: 0.8723 (tt0) cc_final: 0.8359 (mm110) REVERT: Aa 144 GLN cc_start: 0.8868 (mt0) cc_final: 0.7965 (tp40) REVERT: Aa 145 MET cc_start: 0.8145 (tpt) cc_final: 0.7805 (tpt) REVERT: Aa 156 CYS cc_start: 0.8189 (m) cc_final: 0.7872 (m) REVERT: Aa 157 ILE cc_start: 0.8766 (mt) cc_final: 0.8438 (mt) REVERT: Aa 176 ASN cc_start: 0.8694 (m-40) cc_final: 0.8480 (m110) REVERT: Aa 177 GLN cc_start: 0.4833 (tt0) cc_final: 0.4129 (pt0) REVERT: Aa 193 LEU cc_start: 0.9244 (tp) cc_final: 0.9026 (tp) REVERT: Aa 196 CYS cc_start: 0.9186 (m) cc_final: 0.8280 (t) REVERT: Aa 205 GLU cc_start: 0.6184 (tm-30) cc_final: 0.4734 (tm-30) REVERT: Aa 238 ASP cc_start: 0.8615 (t0) cc_final: 0.7994 (t0) REVERT: Ab 93 LEU cc_start: 0.8903 (mt) cc_final: 0.8642 (mp) REVERT: Ab 111 LYS cc_start: 0.8885 (mttt) cc_final: 0.8470 (mtmm) REVERT: Ab 144 GLN cc_start: 0.8488 (mt0) cc_final: 0.7341 (tp40) REVERT: Ab 152 LEU cc_start: 0.6901 (tp) cc_final: 0.6565 (tt) REVERT: Ab 169 TRP cc_start: 0.7398 (p-90) cc_final: 0.6185 (p-90) REVERT: Ab 182 LEU cc_start: 0.8970 (tp) cc_final: 0.8374 (tp) REVERT: Ab 183 LYS cc_start: 0.8974 (tppp) cc_final: 0.8733 (tppp) REVERT: Ab 196 CYS cc_start: 0.9258 (m) cc_final: 0.9005 (m) REVERT: Ab 202 ASP cc_start: 0.7793 (m-30) cc_final: 0.7009 (m-30) REVERT: Ab 215 GLU cc_start: 0.7665 (pt0) cc_final: 0.7345 (pm20) REVERT: Ab 225 ARG cc_start: 0.8914 (mpt180) cc_final: 0.8217 (mtp180) REVERT: Ac 140 VAL cc_start: 0.9105 (m) cc_final: 0.8852 (m) REVERT: Ac 144 GLN cc_start: 0.8734 (mt0) cc_final: 0.7572 (mm-40) REVERT: Ac 182 LEU cc_start: 0.9023 (tp) cc_final: 0.8804 (tp) REVERT: Ac 185 ILE cc_start: 0.9032 (mm) cc_final: 0.8817 (mm) REVERT: Ac 202 ASP cc_start: 0.7716 (m-30) cc_final: 0.7098 (m-30) REVERT: Ac 205 GLU cc_start: 0.6906 (tm-30) cc_final: 0.5132 (tm-30) REVERT: Ad 95 MET cc_start: 0.8996 (mtp) cc_final: 0.8777 (mtm) REVERT: Ad 126 GLN cc_start: 0.9139 (mt0) cc_final: 0.8714 (mt0) REVERT: Ad 136 LYS cc_start: 0.9051 (ttpp) cc_final: 0.8511 (tmtt) REVERT: Ad 188 ASN cc_start: 0.8516 (m110) cc_final: 0.8287 (m-40) REVERT: Ad 193 LEU cc_start: 0.8840 (tp) cc_final: 0.8587 (tp) REVERT: Ad 195 GLN cc_start: 0.8708 (mt0) cc_final: 0.8367 (mt0) REVERT: Ad 197 MET cc_start: 0.8378 (mmt) cc_final: 0.8124 (tpp) REVERT: Ad 198 MET cc_start: 0.8635 (mtp) cc_final: 0.8256 (tpt) REVERT: Ad 205 GLU cc_start: 0.7766 (tm-30) cc_final: 0.6680 (tm-30) REVERT: Ad 218 MET cc_start: 0.8500 (ttm) cc_final: 0.8176 (ttt) REVERT: Ad 224 LEU cc_start: 0.9413 (mt) cc_final: 0.9086 (mt) REVERT: Ad 225 ARG cc_start: 0.9155 (mpt180) cc_final: 0.7550 (ttt-90) REVERT: Ad 235 TYR cc_start: 0.8220 (m-80) cc_final: 0.7700 (m-10) REVERT: Ae 87 VAL cc_start: 0.8745 (m) cc_final: 0.8339 (t) REVERT: Ae 95 MET cc_start: 0.8669 (mtp) cc_final: 0.8387 (mtm) REVERT: Ae 98 ASN cc_start: 0.9048 (t0) cc_final: 0.8838 (m-40) REVERT: Ae 126 GLN cc_start: 0.9144 (mt0) cc_final: 0.8930 (mt0) REVERT: Ae 205 GLU cc_start: 0.8024 (tm-30) cc_final: 0.7416 (tm-30) REVERT: Ae 248 ASN cc_start: 0.8140 (t0) cc_final: 0.7000 (t0) REVERT: Ae 249 ARG cc_start: 0.8830 (ptt180) cc_final: 0.8595 (ptt-90) REVERT: Ae 251 ARG cc_start: 0.8522 (mtm-85) cc_final: 0.8124 (mtm110) REVERT: Af 79 PHE cc_start: 0.6531 (t80) cc_final: 0.6289 (t80) REVERT: Af 81 ILE cc_start: 0.8810 (pt) cc_final: 0.8494 (tt) REVERT: Af 91 MET cc_start: 0.8428 (mmm) cc_final: 0.7888 (mmm) REVERT: Af 95 MET cc_start: 0.8863 (mtp) cc_final: 0.8363 (mtm) REVERT: Af 128 GLN cc_start: 0.9280 (tt0) cc_final: 0.9032 (tp40) REVERT: Af 145 MET cc_start: 0.8260 (tpt) cc_final: 0.7958 (tpt) REVERT: Af 157 ILE cc_start: 0.8848 (mt) cc_final: 0.8535 (mt) REVERT: Af 169 TRP cc_start: 0.8640 (p-90) cc_final: 0.8162 (p-90) REVERT: Af 205 GLU cc_start: 0.7456 (tm-30) cc_final: 0.6978 (tm-30) REVERT: Af 223 LEU cc_start: 0.8926 (mt) cc_final: 0.8681 (mt) REVERT: Af 238 ASP cc_start: 0.6436 (t0) cc_final: 0.6213 (t70) REVERT: Af 242 ILE cc_start: 0.8422 (mp) cc_final: 0.8082 (mp) REVERT: Ag 91 MET cc_start: 0.8005 (mmm) cc_final: 0.7424 (mmm) REVERT: Ag 149 MET cc_start: 0.8713 (tpp) cc_final: 0.8366 (tpt) REVERT: Ag 169 TRP cc_start: 0.8408 (p-90) cc_final: 0.7787 (p-90) REVERT: Ag 227 LEU cc_start: 0.9041 (tp) cc_final: 0.8642 (tp) REVERT: Ag 238 ASP cc_start: 0.7696 (t0) cc_final: 0.7261 (t70) REVERT: Ah 113 ASP cc_start: 0.6890 (t70) cc_final: 0.6068 (t70) REVERT: Ah 142 ASP cc_start: 0.9268 (t70) cc_final: 0.8877 (t0) REVERT: Ah 176 ASN cc_start: 0.8731 (m-40) cc_final: 0.8479 (m110) REVERT: Ah 182 LEU cc_start: 0.8669 (tp) cc_final: 0.8456 (tt) REVERT: Ah 186 VAL cc_start: 0.8852 (t) cc_final: 0.8534 (p) REVERT: Ah 188 ASN cc_start: 0.7120 (m110) cc_final: 0.6471 (m110) REVERT: Ah 192 THR cc_start: 0.7686 (t) cc_final: 0.7018 (m) REVERT: Ah 202 ASP cc_start: 0.7845 (m-30) cc_final: 0.7609 (t0) REVERT: Ah 223 LEU cc_start: 0.9022 (mt) cc_final: 0.8698 (mp) REVERT: Ah 227 LEU cc_start: 0.9095 (tp) cc_final: 0.8798 (tp) REVERT: Ai 89 PRO cc_start: 0.8876 (Cg_exo) cc_final: 0.8426 (Cg_endo) REVERT: Ai 102 LEU cc_start: 0.7342 (mt) cc_final: 0.7082 (mt) REVERT: Ai 131 TYR cc_start: 0.8947 (t80) cc_final: 0.8720 (t80) REVERT: Ai 144 GLN cc_start: 0.8961 (mt0) cc_final: 0.8051 (tp-100) REVERT: Ai 168 TYR cc_start: 0.8726 (m-80) cc_final: 0.8181 (m-80) REVERT: Ai 182 LEU cc_start: 0.8981 (tp) cc_final: 0.8692 (tt) REVERT: Ai 196 CYS cc_start: 0.9411 (m) cc_final: 0.8537 (t) REVERT: Ai 215 GLU cc_start: 0.8242 (pt0) cc_final: 0.7743 (pm20) REVERT: Ai 232 LEU cc_start: 0.8876 (mt) cc_final: 0.8644 (pp) REVERT: Ai 238 ASP cc_start: 0.8531 (t0) cc_final: 0.8127 (t70) REVERT: Aj 131 TYR cc_start: 0.8998 (t80) cc_final: 0.8733 (t80) REVERT: Aj 136 LYS cc_start: 0.8967 (ttpp) cc_final: 0.8689 (pptt) REVERT: Aj 144 GLN cc_start: 0.8817 (mt0) cc_final: 0.7674 (tp40) REVERT: Aj 145 MET cc_start: 0.8142 (tpt) cc_final: 0.7819 (tpt) REVERT: Aj 156 CYS cc_start: 0.8247 (m) cc_final: 0.7842 (m) REVERT: Aj 168 TYR cc_start: 0.8581 (m-80) cc_final: 0.8073 (m-80) REVERT: Aj 182 LEU cc_start: 0.8865 (tp) cc_final: 0.8606 (tp) REVERT: Aj 197 MET cc_start: 0.8642 (mmt) cc_final: 0.8206 (mtp) REVERT: Aj 205 GLU cc_start: 0.6241 (tm-30) cc_final: 0.4634 (tm-30) REVERT: Aj 225 ARG cc_start: 0.8464 (mpt180) cc_final: 0.8020 (mtp180) REVERT: Aj 232 LEU cc_start: 0.9081 (mt) cc_final: 0.8505 (mm) REVERT: Aj 238 ASP cc_start: 0.8865 (t0) cc_final: 0.8455 (t0) REVERT: Aj 239 PHE cc_start: 0.7091 (p90) cc_final: 0.6886 (p90) REVERT: Ak 93 LEU cc_start: 0.9299 (mt) cc_final: 0.9003 (mp) REVERT: Ak 109 GLN cc_start: 0.9391 (pt0) cc_final: 0.9086 (pp30) REVERT: Ak 111 LYS cc_start: 0.9264 (mttt) cc_final: 0.8793 (mtmm) REVERT: Ak 144 GLN cc_start: 0.8585 (mt0) cc_final: 0.7232 (tp40) REVERT: Ak 182 LEU cc_start: 0.8932 (tp) cc_final: 0.8664 (tp) REVERT: Ak 183 LYS cc_start: 0.8825 (tppp) cc_final: 0.8512 (tppp) REVERT: Ak 185 ILE cc_start: 0.9030 (mm) cc_final: 0.8757 (mm) REVERT: Ak 197 MET cc_start: 0.8361 (mmt) cc_final: 0.7855 (mmm) REVERT: Ak 205 GLU cc_start: 0.6428 (tm-30) cc_final: 0.4734 (tm-30) REVERT: Ak 215 GLU cc_start: 0.7615 (pt0) cc_final: 0.7378 (pm20) REVERT: Al 87 VAL cc_start: 0.8621 (m) cc_final: 0.8393 (t) REVERT: Al 95 MET cc_start: 0.8988 (mtp) cc_final: 0.8725 (mtm) REVERT: Al 126 GLN cc_start: 0.8893 (mt0) cc_final: 0.8480 (mt0) REVERT: Al 127 PHE cc_start: 0.8221 (t80) cc_final: 0.7979 (t80) REVERT: Al 136 LYS cc_start: 0.9159 (ttpp) cc_final: 0.8612 (tmtt) REVERT: Al 156 CYS cc_start: 0.9336 (m) cc_final: 0.8945 (m) REVERT: Al 171 MET cc_start: 0.6882 (mtp) cc_final: 0.6646 (ttp) REVERT: Al 177 GLN cc_start: 0.7335 (tt0) cc_final: 0.6818 (tt0) REVERT: Al 192 THR cc_start: 0.8753 (t) cc_final: 0.8440 (m) REVERT: Al 193 LEU cc_start: 0.8937 (tp) cc_final: 0.8659 (tp) REVERT: Al 195 GLN cc_start: 0.8846 (mt0) cc_final: 0.8561 (mt0) REVERT: Al 202 ASP cc_start: 0.7475 (m-30) cc_final: 0.6816 (m-30) REVERT: Al 205 GLU cc_start: 0.7338 (tm-30) cc_final: 0.5172 (tm-30) REVERT: Al 209 GLU cc_start: 0.8110 (pt0) cc_final: 0.7875 (pt0) REVERT: Al 224 LEU cc_start: 0.9292 (mt) cc_final: 0.9064 (mt) REVERT: Al 225 ARG cc_start: 0.9198 (mpt180) cc_final: 0.7884 (ttt-90) REVERT: Am 126 GLN cc_start: 0.9064 (mt0) cc_final: 0.8751 (mt0) REVERT: Am 161 THR cc_start: 0.7074 (p) cc_final: 0.6778 (p) REVERT: Am 183 LYS cc_start: 0.7913 (tppp) cc_final: 0.7636 (ttmm) REVERT: Am 198 MET cc_start: 0.8606 (mtp) cc_final: 0.8347 (tpp) REVERT: Am 205 GLU cc_start: 0.7924 (tm-30) cc_final: 0.6741 (tm-30) REVERT: Am 224 LEU cc_start: 0.9527 (mt) cc_final: 0.9260 (mt) REVERT: Am 235 TYR cc_start: 0.8266 (m-80) cc_final: 0.7835 (m-10) REVERT: An 79 PHE cc_start: 0.6561 (t80) cc_final: 0.6277 (t80) REVERT: An 95 MET cc_start: 0.8989 (mtp) cc_final: 0.8530 (mtm) REVERT: An 128 GLN cc_start: 0.9278 (tt0) cc_final: 0.8898 (tp40) REVERT: An 188 ASN cc_start: 0.8492 (m110) cc_final: 0.7564 (m110) REVERT: An 209 GLU cc_start: 0.7885 (pt0) cc_final: 0.7424 (pt0) REVERT: An 223 LEU cc_start: 0.9108 (mt) cc_final: 0.8814 (mt) REVERT: Ao 79 PHE cc_start: 0.6000 (t80) cc_final: 0.5765 (t80) REVERT: Ao 91 MET cc_start: 0.8367 (mmm) cc_final: 0.7725 (mmm) REVERT: Ao 95 MET cc_start: 0.8428 (mtp) cc_final: 0.8180 (pmm) REVERT: Ao 135 LYS cc_start: 0.9472 (tttp) cc_final: 0.9173 (tptt) REVERT: Ao 145 MET cc_start: 0.7821 (tpt) cc_final: 0.7286 (tpt) REVERT: Ao 157 ILE cc_start: 0.8970 (mt) cc_final: 0.8619 (mt) REVERT: Ao 169 TRP cc_start: 0.8678 (p-90) cc_final: 0.8389 (p-90) REVERT: Ao 180 PHE cc_start: 0.8577 (m-80) cc_final: 0.8373 (m-80) REVERT: Ao 205 GLU cc_start: 0.6756 (tm-30) cc_final: 0.5849 (tm-30) REVERT: Ao 227 LEU cc_start: 0.8866 (tp) cc_final: 0.8605 (tp) REVERT: Ap 145 MET cc_start: 0.8422 (tpt) cc_final: 0.7827 (tpt) REVERT: Ap 157 ILE cc_start: 0.8871 (mt) cc_final: 0.8627 (mt) REVERT: Ap 169 TRP cc_start: 0.8519 (p-90) cc_final: 0.8119 (p-90) REVERT: Ap 176 ASN cc_start: 0.8648 (m-40) cc_final: 0.8408 (m110) REVERT: Ap 192 THR cc_start: 0.7391 (t) cc_final: 0.6842 (m) REVERT: Ap 224 LEU cc_start: 0.8584 (mt) cc_final: 0.8102 (mt) REVERT: Ap 238 ASP cc_start: 0.8006 (t0) cc_final: 0.7597 (t0) REVERT: Aq 142 ASP cc_start: 0.9103 (t70) cc_final: 0.8843 (t0) REVERT: Aq 145 MET cc_start: 0.8448 (tpt) cc_final: 0.8029 (tpt) REVERT: Aq 156 CYS cc_start: 0.8820 (m) cc_final: 0.8562 (m) REVERT: Aq 168 TYR cc_start: 0.8332 (m-80) cc_final: 0.7907 (m-80) REVERT: Aq 173 ASP cc_start: 0.8425 (t0) cc_final: 0.8132 (t0) REVERT: Aq 180 PHE cc_start: 0.8124 (m-80) cc_final: 0.7910 (m-80) REVERT: Aq 186 VAL cc_start: 0.8746 (t) cc_final: 0.8420 (p) REVERT: Aq 239 PHE cc_start: 0.7280 (p90) cc_final: 0.6701 (p90) REVERT: Ar 85 LYS cc_start: 0.8017 (tptt) cc_final: 0.7719 (tptt) REVERT: Ar 136 LYS cc_start: 0.8957 (ttpp) cc_final: 0.8710 (pptt) REVERT: Ar 144 GLN cc_start: 0.8971 (mt0) cc_final: 0.8063 (tp-100) REVERT: Ar 145 MET cc_start: 0.8205 (tpt) cc_final: 0.7812 (tpt) REVERT: Ar 168 TYR cc_start: 0.8606 (m-80) cc_final: 0.7839 (m-10) REVERT: Ar 173 ASP cc_start: 0.8401 (t0) cc_final: 0.7755 (t70) REVERT: Ar 176 ASN cc_start: 0.8793 (m-40) cc_final: 0.7752 (m110) REVERT: Ar 182 LEU cc_start: 0.8781 (tp) cc_final: 0.8503 (tt) REVERT: Ar 196 CYS cc_start: 0.9337 (m) cc_final: 0.8874 (m) REVERT: Ar 215 GLU cc_start: 0.7928 (pt0) cc_final: 0.7712 (pm20) REVERT: Ar 216 PRO cc_start: 0.8491 (Cg_exo) cc_final: 0.8202 (Cg_endo) REVERT: As 95 MET cc_start: 0.8808 (mtp) cc_final: 0.8573 (mtm) REVERT: As 111 LYS cc_start: 0.9011 (mttt) cc_final: 0.8593 (mtmm) REVERT: As 131 TYR cc_start: 0.8970 (t80) cc_final: 0.8749 (t80) REVERT: As 136 LYS cc_start: 0.9129 (ttpp) cc_final: 0.8887 (pptt) REVERT: As 144 GLN cc_start: 0.8801 (mt0) cc_final: 0.7778 (tp-100) REVERT: As 168 TYR cc_start: 0.8580 (m-80) cc_final: 0.8101 (m-10) REVERT: As 169 TRP cc_start: 0.7314 (p-90) cc_final: 0.6683 (p-90) REVERT: As 180 PHE cc_start: 0.7329 (m-80) cc_final: 0.7113 (m-80) REVERT: As 182 LEU cc_start: 0.8694 (tp) cc_final: 0.8320 (tp) REVERT: As 196 CYS cc_start: 0.9063 (m) cc_final: 0.8762 (m) REVERT: As 197 MET cc_start: 0.8417 (mmt) cc_final: 0.7972 (mmm) REVERT: As 198 MET cc_start: 0.7684 (mtp) cc_final: 0.7381 (ttm) REVERT: As 225 ARG cc_start: 0.8458 (mpt180) cc_final: 0.8140 (ttt-90) REVERT: At 85 LYS cc_start: 0.7803 (tptt) cc_final: 0.7544 (tptt) REVERT: At 111 LYS cc_start: 0.9261 (mttt) cc_final: 0.8792 (mtmm) REVERT: At 144 GLN cc_start: 0.8690 (mt0) cc_final: 0.7479 (tp-100) REVERT: At 161 THR cc_start: 0.7941 (p) cc_final: 0.7741 (p) REVERT: At 182 LEU cc_start: 0.8904 (tp) cc_final: 0.8478 (tp) REVERT: At 185 ILE cc_start: 0.9141 (mm) cc_final: 0.8830 (mm) REVERT: At 197 MET cc_start: 0.8167 (mmt) cc_final: 0.7890 (mmp) REVERT: At 215 GLU cc_start: 0.7790 (pt0) cc_final: 0.7445 (pm20) REVERT: At 225 ARG cc_start: 0.9008 (mpt180) cc_final: 0.8054 (ttt-90) REVERT: Au 95 MET cc_start: 0.8951 (mtp) cc_final: 0.8721 (mtm) REVERT: Au 111 LYS cc_start: 0.8933 (mttt) cc_final: 0.8726 (ptpp) REVERT: Au 126 GLN cc_start: 0.8700 (mt0) cc_final: 0.8328 (mt0) REVERT: Au 140 VAL cc_start: 0.9032 (m) cc_final: 0.8665 (m) REVERT: Au 156 CYS cc_start: 0.9409 (m) cc_final: 0.9018 (m) REVERT: Au 192 THR cc_start: 0.8688 (t) cc_final: 0.8380 (m) REVERT: Au 193 LEU cc_start: 0.8788 (tp) cc_final: 0.8535 (tp) REVERT: Au 195 GLN cc_start: 0.8622 (mt0) cc_final: 0.8301 (mt0) REVERT: Au 205 GLU cc_start: 0.7418 (tm-30) cc_final: 0.6282 (tm-30) REVERT: Au 214 ASP cc_start: 0.8674 (m-30) cc_final: 0.8461 (p0) REVERT: Au 224 LEU cc_start: 0.9325 (mt) cc_final: 0.9031 (mt) REVERT: Au 225 ARG cc_start: 0.9112 (mpt180) cc_final: 0.7604 (ttt-90) REVERT: Av 95 MET cc_start: 0.8650 (mtp) cc_final: 0.8381 (mtm) REVERT: Av 126 GLN cc_start: 0.9026 (mt0) cc_final: 0.8808 (mt0) REVERT: Av 128 GLN cc_start: 0.9200 (tt0) cc_final: 0.8993 (tp40) REVERT: Av 161 THR cc_start: 0.6699 (p) cc_final: 0.6484 (p) REVERT: Av 188 ASN cc_start: 0.8510 (m110) cc_final: 0.7920 (m-40) REVERT: Av 205 GLU cc_start: 0.7914 (tm-30) cc_final: 0.7649 (tm-30) REVERT: Av 218 MET cc_start: 0.8282 (ttm) cc_final: 0.8044 (ttt) REVERT: Av 223 LEU cc_start: 0.9092 (mt) cc_final: 0.8566 (mt) REVERT: Aw 83 LYS cc_start: 0.8383 (tptt) cc_final: 0.8049 (pttm) REVERT: Aw 85 LYS cc_start: 0.5847 (tptt) cc_final: 0.5435 (tptt) REVERT: Aw 95 MET cc_start: 0.8806 (mtp) cc_final: 0.8369 (mtm) REVERT: Aw 128 GLN cc_start: 0.9153 (tt0) cc_final: 0.8922 (tp40) REVERT: Aw 145 MET cc_start: 0.8055 (tpt) cc_final: 0.7718 (tpt) REVERT: Aw 188 ASN cc_start: 0.8193 (m110) cc_final: 0.7729 (m-40) REVERT: Aw 223 LEU cc_start: 0.8798 (mt) cc_final: 0.8594 (mt) REVERT: Aw 248 ASN cc_start: 0.8241 (t0) cc_final: 0.7985 (t0) REVERT: Ax 144 GLN cc_start: 0.9126 (mt0) cc_final: 0.8911 (mt0) REVERT: Ax 157 ILE cc_start: 0.8775 (mt) cc_final: 0.8498 (mt) REVERT: Ax 169 TRP cc_start: 0.8639 (p-90) cc_final: 0.8112 (p-90) REVERT: Ax 176 ASN cc_start: 0.8472 (m-40) cc_final: 0.8121 (m110) REVERT: Ax 227 LEU cc_start: 0.8911 (tp) cc_final: 0.8589 (tp) REVERT: Ax 245 ARG cc_start: 0.8374 (mpp-170) cc_final: 0.7448 (mmt180) outliers start: 0 outliers final: 0 residues processed: 2087 average time/residue: 0.2573 time to fit residues: 822.9882 Evaluate side-chains 1436 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1436 time to evaluate : 1.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 197 optimal weight: 0.7980 chunk 388 optimal weight: 10.0000 chunk 215 optimal weight: 0.9980 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 1.9990 chunk 261 optimal weight: 2.9990 chunk 248 optimal weight: 2.9990 chunk 207 optimal weight: 9.9990 chunk 401 optimal weight: 0.7980 chunk 155 optimal weight: 0.3980 chunk 244 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Aa 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 256 GLN Ac 188 ASN Ac 199 HIS Ad 188 ASN Af 98 ASN Ah 188 ASN Ah 228 ASN ** Ai 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 228 ASN An 114 GLN ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 188 ASN Aq 128 GLN ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 188 ASN ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ar 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 256 GLN As 119 ASN At 159 ASN At 226 ASN Au 228 ASN Av 114 GLN ** Av 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 188 ASN ** Av 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 188 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3485 r_free = 0.3485 target = 0.098715 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3165 r_free = 0.3165 target = 0.080786 restraints weight = 102673.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.083801 restraints weight = 63328.649| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.086004 restraints weight = 44610.896| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 22)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.087432 restraints weight = 34055.135| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.088741 restraints weight = 28082.496| |-----------------------------------------------------------------------------| r_work (final): 0.3339 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7707 moved from start: 0.4619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 36240 Z= 0.130 Angle : 0.619 8.974 48984 Z= 0.323 Chirality : 0.038 0.135 5064 Planarity : 0.005 0.056 6456 Dihedral : 4.705 23.989 4776 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 0.13 % Allowed : 3.44 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -2.25 (0.12), residues: 4224 helix: -0.73 (0.11), residues: 2088 sheet: -4.38 (0.19), residues: 240 loop : -1.89 (0.14), residues: 1896 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARGAi 249 TYR 0.038 0.002 TYRAo 221 PHE 0.029 0.002 PHEAv 180 TRP 0.023 0.002 TRPAh 169 HIS 0.011 0.002 HISAt 199 Details of bonding type rmsd covalent geometry : bond 0.00305 (36240) covalent geometry : angle 0.61939 (48984) hydrogen bonds : bond 0.03398 ( 1392) hydrogen bonds : angle 5.32238 ( 4104) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1926 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1921 time to evaluate : 1.558 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: Aa 128 GLN cc_start: 0.8569 (tt0) cc_final: 0.8231 (mm110) REVERT: Aa 144 GLN cc_start: 0.8826 (mt0) cc_final: 0.7575 (tp-100) REVERT: Aa 195 GLN cc_start: 0.9096 (mt0) cc_final: 0.8241 (tt0) REVERT: Aa 196 CYS cc_start: 0.9158 (m) cc_final: 0.8583 (t) REVERT: Aa 210 MET cc_start: 0.7785 (ttm) cc_final: 0.7039 (ppp) REVERT: Aa 215 GLU cc_start: 0.8536 (pm20) cc_final: 0.7950 (pp20) REVERT: Aa 221 TYR cc_start: 0.8805 (t80) cc_final: 0.8510 (t80) REVERT: Ab 91 MET cc_start: 0.6620 (ppp) cc_final: 0.5952 (pmm) REVERT: Ab 111 LYS cc_start: 0.9005 (mttt) cc_final: 0.8632 (mtmm) REVERT: Ab 126 GLN cc_start: 0.8843 (mt0) cc_final: 0.8539 (mt0) REVERT: Ab 169 TRP cc_start: 0.7589 (p-90) cc_final: 0.6594 (p-90) REVERT: Ab 182 LEU cc_start: 0.8889 (tp) cc_final: 0.8612 (tp) REVERT: Ab 183 LYS cc_start: 0.9143 (tppp) cc_final: 0.8709 (tppp) REVERT: Ab 185 ILE cc_start: 0.9403 (mm) cc_final: 0.9161 (mm) REVERT: Ab 195 GLN cc_start: 0.9130 (mt0) cc_final: 0.8571 (tt0) REVERT: Ab 205 GLU cc_start: 0.7266 (tm-30) cc_final: 0.3920 (tp30) REVERT: Ab 209 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8354 (pt0) REVERT: Ab 215 GLU cc_start: 0.8291 (pt0) cc_final: 0.7903 (pm20) REVERT: Ab 218 MET cc_start: 0.8568 (tpp) cc_final: 0.8318 (tpp) REVERT: Ab 232 LEU cc_start: 0.9458 (mm) cc_final: 0.9123 (mm) REVERT: Ab 240 TYR cc_start: 0.8658 (t80) cc_final: 0.7955 (t80) REVERT: Ac 111 LYS cc_start: 0.9501 (mttt) cc_final: 0.9046 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8948 (t80) cc_final: 0.8220 (t80) REVERT: Ac 140 VAL cc_start: 0.9074 (m) cc_final: 0.8781 (m) REVERT: Ac 141 ASP cc_start: 0.9288 (p0) cc_final: 0.8909 (p0) REVERT: Ac 144 GLN cc_start: 0.8514 (mt0) cc_final: 0.7133 (tp40) REVERT: Ac 145 MET cc_start: 0.9138 (ttt) cc_final: 0.8772 (ttt) REVERT: Ac 168 TYR cc_start: 0.8613 (m-80) cc_final: 0.7878 (m-80) REVERT: Ac 180 PHE cc_start: 0.8033 (m-80) cc_final: 0.7439 (m-80) REVERT: Ac 192 THR cc_start: 0.8755 (m) cc_final: 0.8449 (p) REVERT: Ac 193 LEU cc_start: 0.9030 (tp) cc_final: 0.8795 (tp) REVERT: Ac 195 GLN cc_start: 0.8958 (mt0) cc_final: 0.8530 (tt0) REVERT: Ac 197 MET cc_start: 0.8383 (mmt) cc_final: 0.8000 (tpp) REVERT: Ac 199 HIS cc_start: 0.9226 (OUTLIER) cc_final: 0.8845 (m170) REVERT: Ac 205 GLU cc_start: 0.7281 (tm-30) cc_final: 0.6998 (tm-30) REVERT: Ac 207 TYR cc_start: 0.8068 (t80) cc_final: 0.7739 (t80) REVERT: Ac 232 LEU cc_start: 0.9669 (mm) cc_final: 0.9254 (mm) REVERT: Ac 239 PHE cc_start: 0.8047 (p90) cc_final: 0.7656 (p90) REVERT: Ac 240 TYR cc_start: 0.8678 (t80) cc_final: 0.8404 (t80) REVERT: Ad 95 MET cc_start: 0.8933 (mtp) cc_final: 0.8696 (mtm) REVERT: Ad 111 LYS cc_start: 0.9207 (ptpp) cc_final: 0.8906 (ptpp) REVERT: Ad 149 MET cc_start: 0.9193 (ttt) cc_final: 0.8983 (mmm) REVERT: Ad 195 GLN cc_start: 0.8509 (mt0) cc_final: 0.8277 (tt0) REVERT: Ad 197 MET cc_start: 0.8334 (mmt) cc_final: 0.7693 (tpp) REVERT: Ad 198 MET cc_start: 0.8432 (mtp) cc_final: 0.8110 (tpt) REVERT: Ad 213 LEU cc_start: 0.9573 (tt) cc_final: 0.9290 (tt) REVERT: Ad 224 LEU cc_start: 0.9254 (mt) cc_final: 0.9001 (mt) REVERT: Ad 226 ASN cc_start: 0.9012 (m110) cc_final: 0.8720 (m110) REVERT: Ae 95 MET cc_start: 0.8603 (mtp) cc_final: 0.8318 (mtm) REVERT: Ae 123 THR cc_start: 0.9164 (p) cc_final: 0.8963 (p) REVERT: Ae 128 GLN cc_start: 0.9308 (tt0) cc_final: 0.8957 (tp40) REVERT: Ae 142 ASP cc_start: 0.9068 (p0) cc_final: 0.8812 (p0) REVERT: Ae 197 MET cc_start: 0.8392 (tpp) cc_final: 0.7642 (tpp) REVERT: Ae 198 MET cc_start: 0.8864 (tpp) cc_final: 0.8387 (tpp) REVERT: Ae 227 LEU cc_start: 0.9138 (tp) cc_final: 0.8786 (tp) REVERT: Af 114 GLN cc_start: 0.6858 (mm-40) cc_final: 0.6099 (mm-40) REVERT: Af 116 ASP cc_start: 0.8163 (m-30) cc_final: 0.7873 (m-30) REVERT: Af 128 GLN cc_start: 0.9327 (tt0) cc_final: 0.8856 (tp40) REVERT: Af 145 MET cc_start: 0.8156 (tpt) cc_final: 0.7474 (ttt) REVERT: Af 149 MET cc_start: 0.8211 (mmm) cc_final: 0.8002 (mmm) REVERT: Af 157 ILE cc_start: 0.8565 (mt) cc_final: 0.8228 (mt) REVERT: Af 180 PHE cc_start: 0.8696 (m-80) cc_final: 0.8415 (m-80) REVERT: Af 187 GLU cc_start: 0.8262 (mp0) cc_final: 0.7836 (mp0) REVERT: Af 188 ASN cc_start: 0.7890 (m110) cc_final: 0.6633 (t0) REVERT: Af 200 PHE cc_start: 0.8248 (m-10) cc_final: 0.7803 (m-10) REVERT: Af 215 GLU cc_start: 0.7977 (pt0) cc_final: 0.7684 (pp20) REVERT: Af 227 LEU cc_start: 0.9107 (tp) cc_final: 0.8758 (tp) REVERT: Ag 91 MET cc_start: 0.8124 (mmm) cc_final: 0.7345 (mmm) REVERT: Ag 145 MET cc_start: 0.8087 (tpt) cc_final: 0.7660 (tpt) REVERT: Ag 149 MET cc_start: 0.8608 (tpp) cc_final: 0.8372 (tpp) REVERT: Ag 153 MET cc_start: 0.8960 (tmm) cc_final: 0.8628 (tmm) REVERT: Ag 157 ILE cc_start: 0.8739 (mt) cc_final: 0.8318 (mt) REVERT: Ag 187 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8105 (mm-30) REVERT: Ag 192 THR cc_start: 0.6981 (t) cc_final: 0.6684 (m) REVERT: Ag 202 ASP cc_start: 0.7113 (t0) cc_final: 0.6641 (t0) REVERT: Ag 227 LEU cc_start: 0.9175 (tp) cc_final: 0.8957 (tp) REVERT: Ah 91 MET cc_start: 0.7072 (mmp) cc_final: 0.6580 (mmm) REVERT: Ah 113 ASP cc_start: 0.7618 (t70) cc_final: 0.6741 (t70) REVERT: Ah 116 ASP cc_start: 0.8353 (m-30) cc_final: 0.7842 (m-30) REVERT: Ah 157 ILE cc_start: 0.8939 (mt) cc_final: 0.8700 (mt) REVERT: Ah 202 ASP cc_start: 0.7678 (m-30) cc_final: 0.7164 (t0) REVERT: Ah 215 GLU cc_start: 0.9044 (pt0) cc_final: 0.8696 (pp20) REVERT: Ah 239 PHE cc_start: 0.7850 (p90) cc_final: 0.7545 (p90) REVERT: Ai 89 PRO cc_start: 0.8866 (Cg_exo) cc_final: 0.8340 (Cg_endo) REVERT: Ai 106 HIS cc_start: 0.7138 (t-90) cc_final: 0.5647 (m90) REVERT: Ai 113 ASP cc_start: 0.6894 (t70) cc_final: 0.6081 (t70) REVERT: Ai 116 ASP cc_start: 0.8092 (m-30) cc_final: 0.7755 (m-30) REVERT: Ai 131 TYR cc_start: 0.8973 (t80) cc_final: 0.8288 (t80) REVERT: Ai 144 GLN cc_start: 0.9028 (mt0) cc_final: 0.7841 (tp40) REVERT: Ai 145 MET cc_start: 0.8965 (tpt) cc_final: 0.8714 (tmm) REVERT: Ai 156 CYS cc_start: 0.9024 (m) cc_final: 0.8256 (t) REVERT: Ai 157 ILE cc_start: 0.9161 (mt) cc_final: 0.8883 (mt) REVERT: Ai 168 TYR cc_start: 0.8610 (m-80) cc_final: 0.8376 (m-80) REVERT: Ai 197 MET cc_start: 0.7581 (ptp) cc_final: 0.6877 (ptp) REVERT: Ai 202 ASP cc_start: 0.8227 (m-30) cc_final: 0.7675 (t0) REVERT: Aj 131 TYR cc_start: 0.9047 (t80) cc_final: 0.8083 (t80) REVERT: Aj 136 LYS cc_start: 0.8924 (ttpp) cc_final: 0.8685 (ttpp) REVERT: Aj 144 GLN cc_start: 0.8557 (mt0) cc_final: 0.7468 (tp40) REVERT: Aj 196 CYS cc_start: 0.9140 (m) cc_final: 0.8938 (t) REVERT: Aj 197 MET cc_start: 0.8307 (mmt) cc_final: 0.8077 (mmm) REVERT: Aj 205 GLU cc_start: 0.6826 (tm-30) cc_final: 0.6066 (tm-30) REVERT: Aj 215 GLU cc_start: 0.8100 (pm20) cc_final: 0.7763 (pm20) REVERT: Aj 232 LEU cc_start: 0.8969 (mt) cc_final: 0.8531 (mm) REVERT: Aj 239 PHE cc_start: 0.7426 (p90) cc_final: 0.6987 (p90) REVERT: Aj 241 GLU cc_start: 0.8455 (tp30) cc_final: 0.8232 (tp30) REVERT: Aj 249 ARG cc_start: 0.8875 (ptt-90) cc_final: 0.8564 (ptt-90) REVERT: Ak 111 LYS cc_start: 0.9366 (mttt) cc_final: 0.8834 (mtmm) REVERT: Ak 126 GLN cc_start: 0.8501 (mt0) cc_final: 0.8210 (mt0) REVERT: Ak 127 PHE cc_start: 0.8073 (t80) cc_final: 0.7608 (t80) REVERT: Ak 141 ASP cc_start: 0.9337 (p0) cc_final: 0.8554 (p0) REVERT: Ak 144 GLN cc_start: 0.8547 (mt0) cc_final: 0.7115 (tp-100) REVERT: Ak 149 MET cc_start: 0.9225 (ttt) cc_final: 0.8852 (mmm) REVERT: Ak 183 LYS cc_start: 0.8946 (tppp) cc_final: 0.8571 (tppp) REVERT: Ak 195 GLN cc_start: 0.8959 (mt0) cc_final: 0.8747 (tt0) REVERT: Ak 197 MET cc_start: 0.8383 (mmt) cc_final: 0.8108 (mmm) REVERT: Ak 199 HIS cc_start: 0.8093 (m-70) cc_final: 0.7812 (m-70) REVERT: Ak 205 GLU cc_start: 0.6812 (tm-30) cc_final: 0.2560 (tp30) REVERT: Ak 209 GLU cc_start: 0.8929 (pt0) cc_final: 0.8297 (pt0) REVERT: Ak 215 GLU cc_start: 0.8362 (pt0) cc_final: 0.8025 (pm20) REVERT: Ak 234 ARG cc_start: 0.8797 (ptm-80) cc_final: 0.8280 (ptm160) REVERT: Al 95 MET cc_start: 0.8979 (mtp) cc_final: 0.8640 (mtm) REVERT: Al 111 LYS cc_start: 0.9431 (mttt) cc_final: 0.8956 (mtmm) REVERT: Al 127 PHE cc_start: 0.8445 (t80) cc_final: 0.8083 (t80) REVERT: Al 156 CYS cc_start: 0.9281 (m) cc_final: 0.8904 (m) REVERT: Al 195 GLN cc_start: 0.8653 (mt0) cc_final: 0.8333 (tt0) REVERT: Al 197 MET cc_start: 0.8338 (mmt) cc_final: 0.7810 (tpp) REVERT: Al 202 ASP cc_start: 0.7615 (m-30) cc_final: 0.7390 (t0) REVERT: Al 205 GLU cc_start: 0.7524 (tm-30) cc_final: 0.6261 (tp30) REVERT: Al 240 TYR cc_start: 0.8767 (t80) cc_final: 0.8341 (t80) REVERT: Am 80 VAL cc_start: 0.8776 (p) cc_final: 0.8567 (p) REVERT: Am 149 MET cc_start: 0.8768 (mmm) cc_final: 0.8554 (mmm) REVERT: Am 173 ASP cc_start: 0.8488 (t70) cc_final: 0.8286 (p0) REVERT: Am 197 MET cc_start: 0.8067 (tpp) cc_final: 0.7392 (tpp) REVERT: Am 198 MET cc_start: 0.8408 (mtp) cc_final: 0.8168 (tpp) REVERT: An 116 ASP cc_start: 0.8240 (m-30) cc_final: 0.7962 (m-30) REVERT: An 123 THR cc_start: 0.9078 (p) cc_final: 0.8585 (p) REVERT: An 128 GLN cc_start: 0.9250 (tt0) cc_final: 0.8901 (tp40) REVERT: An 149 MET cc_start: 0.8288 (mmm) cc_final: 0.8081 (mmm) REVERT: An 153 MET cc_start: 0.7319 (ttt) cc_final: 0.7028 (tmm) REVERT: An 173 ASP cc_start: 0.8336 (t70) cc_final: 0.8109 (t0) REVERT: An 187 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8220 (mt-10) REVERT: An 188 ASN cc_start: 0.8387 (m110) cc_final: 0.6838 (t0) REVERT: An 205 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7522 (tp30) REVERT: An 223 LEU cc_start: 0.9283 (mt) cc_final: 0.9029 (mp) REVERT: Ao 113 ASP cc_start: 0.7985 (t70) cc_final: 0.7655 (t70) REVERT: Ao 116 ASP cc_start: 0.7957 (m-30) cc_final: 0.7630 (m-30) REVERT: Ao 145 MET cc_start: 0.8157 (tpt) cc_final: 0.7920 (ttt) REVERT: Ao 153 MET cc_start: 0.8030 (ttt) cc_final: 0.7818 (tmm) REVERT: Ao 157 ILE cc_start: 0.8521 (mt) cc_final: 0.8209 (mt) REVERT: Ao 169 TRP cc_start: 0.8811 (p-90) cc_final: 0.8575 (p-90) REVERT: Ao 173 ASP cc_start: 0.8567 (t70) cc_final: 0.8310 (p0) REVERT: Ao 180 PHE cc_start: 0.8793 (m-80) cc_final: 0.8470 (m-80) REVERT: Ao 183 LYS cc_start: 0.8266 (mmtp) cc_final: 0.7901 (mmmm) REVERT: Ao 188 ASN cc_start: 0.8305 (m110) cc_final: 0.6557 (t0) REVERT: Ao 205 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7425 (tm-30) REVERT: Ao 227 LEU cc_start: 0.9029 (tp) cc_final: 0.8569 (tp) REVERT: Ao 241 GLU cc_start: 0.7971 (tt0) cc_final: 0.7246 (tm-30) REVERT: Ao 248 ASN cc_start: 0.8645 (t0) cc_final: 0.8055 (t0) REVERT: Ao 251 ARG cc_start: 0.8793 (mtm-85) cc_final: 0.8485 (mtm-85) REVERT: Ap 91 MET cc_start: 0.7569 (mmp) cc_final: 0.6942 (mmm) REVERT: Ap 113 ASP cc_start: 0.7821 (t70) cc_final: 0.7204 (t70) REVERT: Ap 116 ASP cc_start: 0.8156 (m-30) cc_final: 0.7738 (m-30) REVERT: Ap 142 ASP cc_start: 0.9152 (t70) cc_final: 0.8898 (t0) REVERT: Ap 145 MET cc_start: 0.8329 (tpt) cc_final: 0.8102 (tpt) REVERT: Ap 157 ILE cc_start: 0.8468 (mt) cc_final: 0.8108 (mt) REVERT: Ap 176 ASN cc_start: 0.8822 (m-40) cc_final: 0.8436 (m110) REVERT: Ap 180 PHE cc_start: 0.8457 (m-80) cc_final: 0.8255 (m-80) REVERT: Ap 192 THR cc_start: 0.7085 (t) cc_final: 0.6841 (m) REVERT: Ap 198 MET cc_start: 0.8613 (mtp) cc_final: 0.8331 (mmm) REVERT: Ap 205 GLU cc_start: 0.7112 (tm-30) cc_final: 0.5195 (tm-30) REVERT: Ap 223 LEU cc_start: 0.8842 (tp) cc_final: 0.8514 (tp) REVERT: Ap 224 LEU cc_start: 0.8728 (mt) cc_final: 0.8431 (mt) REVERT: Ap 227 LEU cc_start: 0.9361 (tp) cc_final: 0.9033 (tp) REVERT: Ap 234 ARG cc_start: 0.8817 (ptm160) cc_final: 0.7800 (ptm160) REVERT: Ap 239 PHE cc_start: 0.7883 (p90) cc_final: 0.7674 (p90) REVERT: Aq 108 ILE cc_start: 0.8302 (mm) cc_final: 0.8075 (mm) REVERT: Aq 113 ASP cc_start: 0.7249 (t70) cc_final: 0.6601 (t70) REVERT: Aq 116 ASP cc_start: 0.8409 (m-30) cc_final: 0.8095 (m-30) REVERT: Aq 141 ASP cc_start: 0.9088 (p0) cc_final: 0.8823 (p0) REVERT: Aq 142 ASP cc_start: 0.9066 (t70) cc_final: 0.8791 (t0) REVERT: Aq 164 ASP cc_start: 0.7412 (t70) cc_final: 0.7013 (t0) REVERT: Aq 180 PHE cc_start: 0.7852 (m-80) cc_final: 0.7534 (m-80) REVERT: Aq 202 ASP cc_start: 0.7802 (m-30) cc_final: 0.7287 (t0) REVERT: Aq 205 GLU cc_start: 0.7064 (tm-30) cc_final: 0.4997 (tm-30) REVERT: Aq 209 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8647 (mm-30) REVERT: Aq 215 GLU cc_start: 0.8561 (pt0) cc_final: 0.8076 (pp20) REVERT: Aq 218 MET cc_start: 0.9147 (tpp) cc_final: 0.8692 (tmm) REVERT: Aq 223 LEU cc_start: 0.9341 (mt) cc_final: 0.8587 (mt) REVERT: Aq 234 ARG cc_start: 0.8412 (ptm160) cc_final: 0.7580 (ptp-110) REVERT: Aq 238 ASP cc_start: 0.8204 (t0) cc_final: 0.7950 (t70) REVERT: Aq 239 PHE cc_start: 0.7143 (p90) cc_final: 0.6751 (p90) REVERT: Aq 249 ARG cc_start: 0.9066 (ttp-110) cc_final: 0.8863 (ptt-90) REVERT: Ar 113 ASP cc_start: 0.7288 (t70) cc_final: 0.6437 (t70) REVERT: Ar 116 ASP cc_start: 0.7891 (m-30) cc_final: 0.7553 (m-30) REVERT: Ar 131 TYR cc_start: 0.9128 (t80) cc_final: 0.8737 (t80) REVERT: Ar 144 GLN cc_start: 0.8959 (mt0) cc_final: 0.7762 (tp40) REVERT: Ar 149 MET cc_start: 0.9267 (tpt) cc_final: 0.8888 (tpt) REVERT: Ar 157 ILE cc_start: 0.9061 (mt) cc_final: 0.8861 (mt) REVERT: Ar 197 MET cc_start: 0.7753 (ptp) cc_final: 0.7401 (ptp) REVERT: Ar 202 ASP cc_start: 0.8163 (m-30) cc_final: 0.7950 (m-30) REVERT: Ar 205 GLU cc_start: 0.6151 (tm-30) cc_final: 0.5498 (tp30) REVERT: Ar 215 GLU cc_start: 0.8480 (pt0) cc_final: 0.8126 (pm20) REVERT: Ar 223 LEU cc_start: 0.9179 (mt) cc_final: 0.8897 (mt) REVERT: Ar 225 ARG cc_start: 0.8052 (mpt180) cc_final: 0.7640 (mtm110) REVERT: As 95 MET cc_start: 0.8765 (mtp) cc_final: 0.8427 (mtm) REVERT: As 111 LYS cc_start: 0.9106 (mttt) cc_final: 0.8671 (mtmm) REVERT: As 136 LYS cc_start: 0.9106 (ttpp) cc_final: 0.8878 (pptt) REVERT: As 144 GLN cc_start: 0.8654 (mt0) cc_final: 0.7427 (tp40) REVERT: As 180 PHE cc_start: 0.7499 (m-80) cc_final: 0.7160 (m-80) REVERT: As 183 LYS cc_start: 0.8983 (tppp) cc_final: 0.8594 (tppp) REVERT: As 195 GLN cc_start: 0.8741 (mt0) cc_final: 0.8484 (tt0) REVERT: As 197 MET cc_start: 0.8248 (mmt) cc_final: 0.8031 (mmm) REVERT: As 205 GLU cc_start: 0.7347 (tm-30) cc_final: 0.5698 (tm-30) REVERT: As 209 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8846 (mt-10) REVERT: As 235 TYR cc_start: 0.8514 (m-80) cc_final: 0.8211 (m-10) REVERT: As 240 TYR cc_start: 0.8319 (t80) cc_final: 0.8093 (t80) REVERT: At 85 LYS cc_start: 0.7600 (tptt) cc_final: 0.7293 (tptt) REVERT: At 95 MET cc_start: 0.9144 (ttm) cc_final: 0.8761 (ttp) REVERT: At 111 LYS cc_start: 0.9378 (mttt) cc_final: 0.8779 (mtmm) REVERT: At 136 LYS cc_start: 0.9310 (mmtt) cc_final: 0.8982 (ttpp) REVERT: At 141 ASP cc_start: 0.9392 (p0) cc_final: 0.8820 (p0) REVERT: At 144 GLN cc_start: 0.8592 (mt0) cc_final: 0.7055 (tp-100) REVERT: At 169 TRP cc_start: 0.8303 (p-90) cc_final: 0.6918 (p-90) REVERT: At 180 PHE cc_start: 0.8121 (m-80) cc_final: 0.7825 (m-80) REVERT: At 195 GLN cc_start: 0.8799 (mt0) cc_final: 0.8300 (tt0) REVERT: At 215 GLU cc_start: 0.8269 (pt0) cc_final: 0.7823 (pm20) REVERT: Au 95 MET cc_start: 0.8943 (mtp) cc_final: 0.8527 (mtm) REVERT: Au 111 LYS cc_start: 0.9051 (mttt) cc_final: 0.8752 (ptpp) REVERT: Au 144 GLN cc_start: 0.8848 (mt0) cc_final: 0.7628 (mm-40) REVERT: Au 149 MET cc_start: 0.9068 (mmm) cc_final: 0.8797 (mmm) REVERT: Au 195 GLN cc_start: 0.8540 (mt0) cc_final: 0.8094 (tt0) REVERT: Au 198 MET cc_start: 0.8732 (tpp) cc_final: 0.8107 (tpp) REVERT: Au 214 ASP cc_start: 0.8824 (m-30) cc_final: 0.8519 (p0) REVERT: Au 226 ASN cc_start: 0.9144 (m110) cc_final: 0.8942 (m-40) REVERT: Au 235 TYR cc_start: 0.8295 (m-10) cc_final: 0.8093 (m-10) REVERT: Av 83 LYS cc_start: 0.8785 (tptt) cc_final: 0.8156 (pttt) REVERT: Av 95 MET cc_start: 0.8707 (mtp) cc_final: 0.8456 (mtm) REVERT: Av 128 GLN cc_start: 0.9206 (tt0) cc_final: 0.8970 (tp40) REVERT: Av 149 MET cc_start: 0.8536 (mmm) cc_final: 0.7888 (mmm) REVERT: Av 158 GLU cc_start: 0.8711 (mm-30) cc_final: 0.8243 (tp30) REVERT: Av 197 MET cc_start: 0.8284 (tpp) cc_final: 0.7713 (tpp) REVERT: Av 198 MET cc_start: 0.8973 (tpp) cc_final: 0.8699 (tpp) REVERT: Av 209 GLU cc_start: 0.8182 (pt0) cc_final: 0.7938 (pt0) REVERT: Av 223 LEU cc_start: 0.9175 (mt) cc_final: 0.8908 (mp) REVERT: Av 248 ASN cc_start: 0.8464 (t0) cc_final: 0.8141 (t0) REVERT: Aw 83 LYS cc_start: 0.8488 (tptt) cc_final: 0.8213 (pttm) REVERT: Aw 111 LYS cc_start: 0.9312 (ptpp) cc_final: 0.9089 (ptpp) REVERT: Aw 116 ASP cc_start: 0.8068 (m-30) cc_final: 0.7520 (m-30) REVERT: Aw 136 LYS cc_start: 0.9366 (tmtt) cc_final: 0.9133 (tptp) REVERT: Aw 169 TRP cc_start: 0.9073 (p-90) cc_final: 0.8691 (p-90) REVERT: Aw 188 ASN cc_start: 0.8166 (m110) cc_final: 0.6488 (t0) REVERT: Aw 209 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8331 (mt-10) REVERT: Ax 116 ASP cc_start: 0.7982 (m-30) cc_final: 0.7715 (m-30) REVERT: Ax 157 ILE cc_start: 0.8516 (mt) cc_final: 0.8257 (mt) REVERT: Ax 169 TRP cc_start: 0.8689 (p-90) cc_final: 0.8425 (p-90) REVERT: Ax 180 PHE cc_start: 0.8619 (m-80) cc_final: 0.8219 (m-80) REVERT: Ax 198 MET cc_start: 0.8829 (mmm) cc_final: 0.8390 (mmm) REVERT: Ax 209 GLU cc_start: 0.9242 (tp30) cc_final: 0.8925 (tp30) REVERT: Ax 227 LEU cc_start: 0.9276 (tp) cc_final: 0.8884 (tp) REVERT: Ax 234 ARG cc_start: 0.8627 (ttt180) cc_final: 0.7818 (ptm160) REVERT: Ax 241 GLU cc_start: 0.8441 (tt0) cc_final: 0.8164 (mt-10) outliers start: 5 outliers final: 2 residues processed: 1924 average time/residue: 0.2471 time to fit residues: 746.0748 Evaluate side-chains 1559 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1556 time to evaluate : 1.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 248 optimal weight: 0.7980 chunk 170 optimal weight: 20.0000 chunk 171 optimal weight: 10.0000 chunk 234 optimal weight: 2.9990 chunk 247 optimal weight: 4.9990 chunk 160 optimal weight: 5.9990 chunk 16 optimal weight: 0.4980 chunk 373 optimal weight: 3.9990 chunk 154 optimal weight: 9.9990 chunk 385 optimal weight: 8.9990 chunk 405 optimal weight: 10.0000 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 188 ASN Aa 256 GLN Ab 132 ASN Ab 228 ASN ** Ab 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 114 GLN ** Ac 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 188 ASN ** Ac 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ac 228 ASN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 98 ASN ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 114 GLN Ah 128 GLN ** Ai 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 188 ASN Aj 132 ASN ** Aj 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 188 ASN Ak 114 GLN ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 228 ASN Al 175 ASN ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 228 ASN ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 132 ASN ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 228 ASN ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 132 ASN ** Ar 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 188 ASN As 175 ASN As 188 ASN As 228 ASN At 228 ASN ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Av 98 ASN ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 126 GLN Ax 132 ASN ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.095359 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.076959 restraints weight = 104065.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.079797 restraints weight = 65975.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3185 r_free = 0.3185 target = 0.081885 restraints weight = 47484.769| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.083414 restraints weight = 36959.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.084566 restraints weight = 30384.595| |-----------------------------------------------------------------------------| r_work (final): 0.3214 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.6408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 36240 Z= 0.166 Angle : 0.654 10.019 48984 Z= 0.339 Chirality : 0.040 0.157 5064 Planarity : 0.005 0.045 6456 Dihedral : 4.743 25.377 4776 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 0.08 % Allowed : 3.67 % Favored : 96.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.48 (0.13), residues: 4224 helix: -0.17 (0.11), residues: 2136 sheet: -3.04 (0.26), residues: 240 loop : -1.60 (0.15), residues: 1848 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARGAb 234 TYR 0.029 0.002 TYRAx 221 PHE 0.032 0.002 PHEAs 239 TRP 0.028 0.002 TRPAh 169 HIS 0.010 0.002 HISAp 106 Details of bonding type rmsd covalent geometry : bond 0.00376 (36240) covalent geometry : angle 0.65393 (48984) hydrogen bonds : bond 0.03499 ( 1392) hydrogen bonds : angle 4.85334 ( 4104) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1933 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1930 time to evaluate : 1.488 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: Aa 111 LYS cc_start: 0.9303 (mttt) cc_final: 0.8838 (mtmm) REVERT: Aa 113 ASP cc_start: 0.8116 (t70) cc_final: 0.7248 (t70) REVERT: Aa 116 ASP cc_start: 0.8871 (m-30) cc_final: 0.8649 (m-30) REVERT: Aa 128 GLN cc_start: 0.8890 (tt0) cc_final: 0.8580 (mm-40) REVERT: Aa 131 TYR cc_start: 0.9080 (t80) cc_final: 0.8869 (t80) REVERT: Aa 136 LYS cc_start: 0.8977 (ttpp) cc_final: 0.8722 (ttpp) REVERT: Aa 144 GLN cc_start: 0.8823 (mt0) cc_final: 0.7668 (tp-100) REVERT: Aa 154 VAL cc_start: 0.9392 (t) cc_final: 0.8950 (t) REVERT: Aa 195 GLN cc_start: 0.9289 (mt0) cc_final: 0.8707 (mt0) REVERT: Aa 202 ASP cc_start: 0.6696 (m-30) cc_final: 0.6339 (t0) REVERT: Aa 210 MET cc_start: 0.7738 (ttm) cc_final: 0.7490 (ttt) REVERT: Aa 215 GLU cc_start: 0.8504 (pm20) cc_final: 0.8102 (pp20) REVERT: Aa 225 ARG cc_start: 0.8454 (mpt180) cc_final: 0.8099 (tpp-160) REVERT: Aa 241 GLU cc_start: 0.8950 (tt0) cc_final: 0.8345 (tm-30) REVERT: Ab 111 LYS cc_start: 0.9396 (mttt) cc_final: 0.8921 (mtmm) REVERT: Ab 127 PHE cc_start: 0.9009 (t80) cc_final: 0.8727 (t80) REVERT: Ab 136 LYS cc_start: 0.8958 (mppt) cc_final: 0.8705 (ttpp) REVERT: Ab 145 MET cc_start: 0.7864 (tmm) cc_final: 0.7563 (tmm) REVERT: Ab 156 CYS cc_start: 0.8863 (m) cc_final: 0.8526 (m) REVERT: Ab 168 TYR cc_start: 0.8765 (m-10) cc_final: 0.8227 (m-10) REVERT: Ab 180 PHE cc_start: 0.8028 (m-80) cc_final: 0.7545 (m-80) REVERT: Ab 182 LEU cc_start: 0.9052 (tp) cc_final: 0.8694 (tt) REVERT: Ab 183 LYS cc_start: 0.9207 (tppp) cc_final: 0.8849 (tppp) REVERT: Ab 195 GLN cc_start: 0.9295 (mt0) cc_final: 0.8892 (tt0) REVERT: Ab 197 MET cc_start: 0.8388 (tpt) cc_final: 0.8004 (ttm) REVERT: Ab 202 ASP cc_start: 0.8249 (m-30) cc_final: 0.7954 (m-30) REVERT: Ab 205 GLU cc_start: 0.7742 (tm-30) cc_final: 0.6660 (tm-30) REVERT: Ab 209 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8060 (mt-10) REVERT: Ab 210 MET cc_start: 0.9095 (ppp) cc_final: 0.8734 (ppp) REVERT: Ab 241 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7923 (tm-30) REVERT: Ab 251 ARG cc_start: 0.8780 (mtm-85) cc_final: 0.8426 (mtm-85) REVERT: Ac 111 LYS cc_start: 0.9502 (mttt) cc_final: 0.9030 (mtmm) REVERT: Ac 136 LYS cc_start: 0.9191 (mmtm) cc_final: 0.8768 (ttpp) REVERT: Ac 140 VAL cc_start: 0.9218 (m) cc_final: 0.8918 (m) REVERT: Ac 141 ASP cc_start: 0.9401 (p0) cc_final: 0.8923 (p0) REVERT: Ac 144 GLN cc_start: 0.8658 (mt0) cc_final: 0.7139 (tp40) REVERT: Ac 145 MET cc_start: 0.8979 (ttt) cc_final: 0.8401 (ttt) REVERT: Ac 159 ASN cc_start: 0.8653 (m-40) cc_final: 0.8344 (t0) REVERT: Ac 168 TYR cc_start: 0.8867 (m-80) cc_final: 0.8658 (m-80) REVERT: Ac 180 PHE cc_start: 0.8249 (m-80) cc_final: 0.7963 (m-80) REVERT: Ac 185 ILE cc_start: 0.9423 (mm) cc_final: 0.9219 (mm) REVERT: Ac 195 GLN cc_start: 0.9037 (mt0) cc_final: 0.8617 (tt0) REVERT: Ac 202 ASP cc_start: 0.8093 (t70) cc_final: 0.7690 (t70) REVERT: Ad 95 MET cc_start: 0.9130 (mtp) cc_final: 0.8644 (mtm) REVERT: Ad 111 LYS cc_start: 0.9438 (ptpp) cc_final: 0.9160 (ptpp) REVERT: Ad 131 TYR cc_start: 0.8930 (t80) cc_final: 0.8633 (t80) REVERT: Ad 136 LYS cc_start: 0.9121 (tmtt) cc_final: 0.8905 (tppp) REVERT: Ad 145 MET cc_start: 0.9019 (ttm) cc_final: 0.8267 (ttm) REVERT: Ad 183 LYS cc_start: 0.8927 (ttmm) cc_final: 0.8725 (ttmm) REVERT: Ad 197 MET cc_start: 0.8734 (mmt) cc_final: 0.8492 (tpp) REVERT: Ad 202 ASP cc_start: 0.7834 (t0) cc_final: 0.7574 (t0) REVERT: Ad 205 GLU cc_start: 0.8446 (tm-30) cc_final: 0.8154 (tp30) REVERT: Ad 226 ASN cc_start: 0.9161 (m110) cc_final: 0.8899 (m110) REVERT: Ad 249 ARG cc_start: 0.9037 (ptt-90) cc_final: 0.8809 (ptt-90) REVERT: Ae 111 LYS cc_start: 0.9232 (mtmm) cc_final: 0.8959 (mtmm) REVERT: Ae 113 ASP cc_start: 0.8485 (t70) cc_final: 0.8199 (t70) REVERT: Ae 116 ASP cc_start: 0.8752 (m-30) cc_final: 0.8448 (m-30) REVERT: Ae 157 ILE cc_start: 0.9035 (mt) cc_final: 0.8757 (mt) REVERT: Ae 183 LYS cc_start: 0.8699 (ptpt) cc_final: 0.8388 (ptpp) REVERT: Ae 197 MET cc_start: 0.8388 (tpp) cc_final: 0.7855 (tpp) REVERT: Ae 198 MET cc_start: 0.9048 (tpp) cc_final: 0.8737 (tpp) REVERT: Ae 229 ASP cc_start: 0.8777 (t70) cc_final: 0.8347 (t70) REVERT: Ae 234 ARG cc_start: 0.9184 (tmm-80) cc_final: 0.8844 (tmm-80) REVERT: Af 116 ASP cc_start: 0.8786 (m-30) cc_final: 0.8583 (m-30) REVERT: Af 128 GLN cc_start: 0.9333 (tt0) cc_final: 0.8842 (tp40) REVERT: Af 136 LYS cc_start: 0.9224 (tmtt) cc_final: 0.8906 (tmtt) REVERT: Af 145 MET cc_start: 0.8496 (tpt) cc_final: 0.7952 (ttt) REVERT: Af 153 MET cc_start: 0.9278 (tmm) cc_final: 0.9033 (tmm) REVERT: Af 183 LYS cc_start: 0.8400 (mmmm) cc_final: 0.7829 (mmmm) REVERT: Af 187 GLU cc_start: 0.8138 (mp0) cc_final: 0.7605 (mp0) REVERT: Af 202 ASP cc_start: 0.7945 (t0) cc_final: 0.7366 (t0) REVERT: Af 248 ASN cc_start: 0.8382 (t0) cc_final: 0.8020 (t0) REVERT: Af 249 ARG cc_start: 0.8790 (ptt-90) cc_final: 0.8556 (ptt-90) REVERT: Ag 91 MET cc_start: 0.7935 (mmm) cc_final: 0.6932 (mmm) REVERT: Ag 108 ILE cc_start: 0.8853 (mm) cc_final: 0.8637 (mm) REVERT: Ag 113 ASP cc_start: 0.7792 (t70) cc_final: 0.7415 (t70) REVERT: Ag 116 ASP cc_start: 0.8335 (m-30) cc_final: 0.7956 (m-30) REVERT: Ag 123 THR cc_start: 0.9403 (p) cc_final: 0.9157 (p) REVERT: Ag 145 MET cc_start: 0.8430 (tpt) cc_final: 0.8162 (tpt) REVERT: Ag 153 MET cc_start: 0.9378 (tmm) cc_final: 0.9178 (tmm) REVERT: Ag 157 ILE cc_start: 0.8992 (mt) cc_final: 0.8648 (mt) REVERT: Ag 180 PHE cc_start: 0.8631 (m-80) cc_final: 0.8370 (m-80) REVERT: Ag 192 THR cc_start: 0.7501 (t) cc_final: 0.7087 (m) REVERT: Ag 202 ASP cc_start: 0.7402 (t0) cc_final: 0.6948 (t0) REVERT: Ag 205 GLU cc_start: 0.8103 (tm-30) cc_final: 0.7901 (tm-30) REVERT: Ag 215 GLU cc_start: 0.8315 (tt0) cc_final: 0.7979 (tm-30) REVERT: Ag 227 LEU cc_start: 0.9465 (tp) cc_final: 0.9157 (tp) REVERT: Ag 229 ASP cc_start: 0.8979 (t70) cc_final: 0.8741 (t70) REVERT: Ah 84 LEU cc_start: 0.9114 (pp) cc_final: 0.8533 (pt) REVERT: Ah 91 MET cc_start: 0.7274 (mmp) cc_final: 0.6175 (mmm) REVERT: Ah 111 LYS cc_start: 0.9435 (mttt) cc_final: 0.9231 (mtmt) REVERT: Ah 116 ASP cc_start: 0.8605 (m-30) cc_final: 0.7675 (p0) REVERT: Ah 117 ILE cc_start: 0.8689 (pt) cc_final: 0.8023 (pt) REVERT: Ah 145 MET cc_start: 0.8980 (tpt) cc_final: 0.8383 (tpt) REVERT: Ah 157 ILE cc_start: 0.8960 (mt) cc_final: 0.8729 (mt) REVERT: Ah 169 TRP cc_start: 0.8897 (p-90) cc_final: 0.8394 (p-90) REVERT: Ah 195 GLN cc_start: 0.8659 (mt0) cc_final: 0.8063 (mt0) REVERT: Ah 202 ASP cc_start: 0.7827 (m-30) cc_final: 0.7370 (t0) REVERT: Ah 215 GLU cc_start: 0.8897 (pt0) cc_final: 0.8469 (pp20) REVERT: Ah 224 LEU cc_start: 0.9123 (mt) cc_final: 0.8852 (mt) REVERT: Ah 227 LEU cc_start: 0.9458 (tp) cc_final: 0.9194 (tp) REVERT: Ai 111 LYS cc_start: 0.9265 (mttt) cc_final: 0.8786 (mtmm) REVERT: Ai 113 ASP cc_start: 0.7820 (t70) cc_final: 0.7523 (t70) REVERT: Ai 144 GLN cc_start: 0.8971 (mt0) cc_final: 0.7906 (tp40) REVERT: Ai 145 MET cc_start: 0.9108 (tpt) cc_final: 0.8551 (tpt) REVERT: Ai 156 CYS cc_start: 0.9209 (m) cc_final: 0.8795 (t) REVERT: Ai 157 ILE cc_start: 0.9373 (mt) cc_final: 0.9089 (mt) REVERT: Ai 183 LYS cc_start: 0.9383 (tppp) cc_final: 0.9161 (tppp) REVERT: Ai 202 ASP cc_start: 0.8572 (m-30) cc_final: 0.7829 (t0) REVERT: Ai 205 GLU cc_start: 0.7925 (tm-30) cc_final: 0.7652 (tm-30) REVERT: Ai 238 ASP cc_start: 0.8682 (t70) cc_final: 0.8106 (t0) REVERT: Ai 249 ARG cc_start: 0.9274 (ptt-90) cc_final: 0.8883 (ttp-110) REVERT: Aj 111 LYS cc_start: 0.9329 (mttt) cc_final: 0.8861 (mtmm) REVERT: Aj 127 PHE cc_start: 0.8962 (t80) cc_final: 0.8495 (t80) REVERT: Aj 136 LYS cc_start: 0.8924 (ttpp) cc_final: 0.8719 (ttpp) REVERT: Aj 144 GLN cc_start: 0.8605 (mt0) cc_final: 0.7419 (tp40) REVERT: Aj 145 MET cc_start: 0.8189 (tmm) cc_final: 0.7830 (tmm) REVERT: Aj 156 CYS cc_start: 0.9079 (m) cc_final: 0.8814 (t) REVERT: Aj 173 ASP cc_start: 0.8734 (m-30) cc_final: 0.8451 (p0) REVERT: Aj 195 GLN cc_start: 0.9360 (mt0) cc_final: 0.8865 (mt0) REVERT: Aj 196 CYS cc_start: 0.9358 (m) cc_final: 0.9036 (m) REVERT: Aj 202 ASP cc_start: 0.8412 (m-30) cc_final: 0.7972 (m-30) REVERT: Aj 205 GLU cc_start: 0.7281 (tm-30) cc_final: 0.6111 (tp30) REVERT: Aj 209 GLU cc_start: 0.8841 (mt-10) cc_final: 0.7684 (mm-30) REVERT: Aj 210 MET cc_start: 0.9042 (ppp) cc_final: 0.8787 (ppp) REVERT: Aj 215 GLU cc_start: 0.8565 (pm20) cc_final: 0.8313 (pm20) REVERT: Aj 232 LEU cc_start: 0.9260 (mt) cc_final: 0.8983 (mt) REVERT: Aj 234 ARG cc_start: 0.8733 (ptm160) cc_final: 0.7840 (ptp-170) REVERT: Aj 241 GLU cc_start: 0.8335 (tp30) cc_final: 0.8002 (tm-30) REVERT: Aj 242 ILE cc_start: 0.9038 (pt) cc_final: 0.8618 (pt) REVERT: Ak 111 LYS cc_start: 0.9483 (mttt) cc_final: 0.8952 (mtmm) REVERT: Ak 144 GLN cc_start: 0.8684 (mt0) cc_final: 0.7519 (tp-100) REVERT: Ak 149 MET cc_start: 0.9520 (ttt) cc_final: 0.9065 (mmm) REVERT: Ak 156 CYS cc_start: 0.9081 (m) cc_final: 0.8829 (m) REVERT: Ak 168 TYR cc_start: 0.8737 (m-10) cc_final: 0.8051 (m-80) REVERT: Ak 171 MET cc_start: 0.7325 (mmm) cc_final: 0.6847 (mmm) REVERT: Ak 195 GLN cc_start: 0.9304 (mt0) cc_final: 0.8848 (tt0) REVERT: Ak 197 MET cc_start: 0.8760 (mmt) cc_final: 0.8466 (mmp) REVERT: Ak 202 ASP cc_start: 0.7918 (m-30) cc_final: 0.7673 (m-30) REVERT: Ak 205 GLU cc_start: 0.7251 (tm-30) cc_final: 0.3644 (tp30) REVERT: Ak 209 GLU cc_start: 0.8984 (pt0) cc_final: 0.8192 (pt0) REVERT: Ak 214 ASP cc_start: 0.8562 (m-30) cc_final: 0.8340 (p0) REVERT: Ak 234 ARG cc_start: 0.8884 (ptm-80) cc_final: 0.8499 (ptm160) REVERT: Al 95 MET cc_start: 0.9052 (mtp) cc_final: 0.8650 (mtm) REVERT: Al 111 LYS cc_start: 0.9518 (mttt) cc_final: 0.9063 (mtmm) REVERT: Al 127 PHE cc_start: 0.8843 (t80) cc_final: 0.8363 (t80) REVERT: Al 131 TYR cc_start: 0.8989 (t80) cc_final: 0.8690 (t80) REVERT: Al 136 LYS cc_start: 0.9039 (ttpp) cc_final: 0.8785 (tmtt) REVERT: Al 145 MET cc_start: 0.8941 (ttm) cc_final: 0.8736 (ttm) REVERT: Al 195 GLN cc_start: 0.8839 (mt0) cc_final: 0.8276 (tt0) REVERT: Al 198 MET cc_start: 0.8957 (tpp) cc_final: 0.8465 (tpt) REVERT: Al 205 GLU cc_start: 0.7767 (tm-30) cc_final: 0.6723 (tp30) REVERT: Al 218 MET cc_start: 0.8890 (tpp) cc_final: 0.8466 (tpt) REVERT: Al 221 TYR cc_start: 0.7599 (t80) cc_final: 0.7283 (t80) REVERT: Al 235 TYR cc_start: 0.8748 (m-10) cc_final: 0.8463 (m-10) REVERT: Am 83 LYS cc_start: 0.9101 (tptt) cc_final: 0.8856 (tptp) REVERT: Am 145 MET cc_start: 0.8776 (tpt) cc_final: 0.8260 (tpp) REVERT: Am 148 LEU cc_start: 0.9212 (mp) cc_final: 0.8994 (mt) REVERT: Am 157 ILE cc_start: 0.9171 (mt) cc_final: 0.8929 (mt) REVERT: Am 183 LYS cc_start: 0.8535 (ttmm) cc_final: 0.7835 (ttmm) REVERT: Am 197 MET cc_start: 0.8539 (tpp) cc_final: 0.7963 (tpp) REVERT: Am 198 MET cc_start: 0.8782 (mtp) cc_final: 0.8498 (tpp) REVERT: Am 202 ASP cc_start: 0.7666 (t70) cc_final: 0.7260 (t0) REVERT: Am 205 GLU cc_start: 0.8548 (tm-30) cc_final: 0.7760 (tp30) REVERT: Am 209 GLU cc_start: 0.8631 (pt0) cc_final: 0.8293 (pt0) REVERT: Am 223 LEU cc_start: 0.9427 (mp) cc_final: 0.8983 (mt) REVERT: Am 226 ASN cc_start: 0.9345 (m-40) cc_final: 0.9107 (m-40) REVERT: Am 240 TYR cc_start: 0.8717 (t80) cc_final: 0.8466 (t80) REVERT: An 111 LYS cc_start: 0.9403 (ptpp) cc_final: 0.9183 (ptpp) REVERT: An 116 ASP cc_start: 0.8390 (m-30) cc_final: 0.7741 (p0) REVERT: An 117 ILE cc_start: 0.9442 (pt) cc_final: 0.8872 (pt) REVERT: An 145 MET cc_start: 0.8275 (tpt) cc_final: 0.8031 (tpp) REVERT: An 153 MET cc_start: 0.8057 (ttt) cc_final: 0.7805 (tmm) REVERT: An 157 ILE cc_start: 0.8567 (mt) cc_final: 0.8171 (mt) REVERT: An 192 THR cc_start: 0.9045 (m) cc_final: 0.8837 (t) REVERT: An 198 MET cc_start: 0.8832 (mmm) cc_final: 0.8520 (mmm) REVERT: An 209 GLU cc_start: 0.7266 (mp0) cc_final: 0.6547 (mp0) REVERT: An 219 PRO cc_start: 0.9506 (Cg_endo) cc_final: 0.8940 (Cg_exo) REVERT: An 227 LEU cc_start: 0.9234 (tp) cc_final: 0.8888 (tp) REVERT: Ao 84 LEU cc_start: 0.9334 (pp) cc_final: 0.8929 (pp) REVERT: Ao 145 MET cc_start: 0.8660 (tpt) cc_final: 0.8087 (ttt) REVERT: Ao 153 MET cc_start: 0.8560 (ttt) cc_final: 0.8014 (tmm) REVERT: Ao 157 ILE cc_start: 0.8863 (mt) cc_final: 0.8254 (mt) REVERT: Ao 168 TYR cc_start: 0.8453 (m-80) cc_final: 0.8232 (m-80) REVERT: Ao 183 LYS cc_start: 0.8538 (mmtp) cc_final: 0.8191 (mmmm) REVERT: Ao 187 GLU cc_start: 0.8592 (mp0) cc_final: 0.8178 (mp0) REVERT: Ao 192 THR cc_start: 0.8952 (m) cc_final: 0.8711 (t) REVERT: Ao 199 HIS cc_start: 0.8993 (m-70) cc_final: 0.8011 (m170) REVERT: Ao 229 ASP cc_start: 0.8659 (t70) cc_final: 0.7963 (t0) REVERT: Ao 241 GLU cc_start: 0.8054 (tt0) cc_final: 0.7604 (tm-30) REVERT: Ao 249 ARG cc_start: 0.8928 (ttp-110) cc_final: 0.8502 (ptt-90) REVERT: Ap 91 MET cc_start: 0.7689 (mmp) cc_final: 0.6817 (mmm) REVERT: Ap 116 ASP cc_start: 0.8372 (m-30) cc_final: 0.8041 (m-30) REVERT: Ap 136 LYS cc_start: 0.9151 (tmtt) cc_final: 0.8946 (tmtt) REVERT: Ap 157 ILE cc_start: 0.8963 (mt) cc_final: 0.8633 (mt) REVERT: Ap 161 THR cc_start: 0.7593 (p) cc_final: 0.7272 (p) REVERT: Ap 180 PHE cc_start: 0.8499 (m-80) cc_final: 0.8194 (m-80) REVERT: Ap 192 THR cc_start: 0.7769 (t) cc_final: 0.7246 (m) REVERT: Ap 205 GLU cc_start: 0.7825 (tm-30) cc_final: 0.6725 (tm-30) REVERT: Ap 209 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8898 (mm-30) REVERT: Ap 227 LEU cc_start: 0.9518 (tp) cc_final: 0.9187 (tp) REVERT: Ap 234 ARG cc_start: 0.8696 (ptm160) cc_final: 0.7881 (ptm-80) REVERT: Aq 107 LEU cc_start: 0.9254 (tt) cc_final: 0.8922 (tt) REVERT: Aq 111 LYS cc_start: 0.9397 (mttt) cc_final: 0.8904 (mtmm) REVERT: Aq 113 ASP cc_start: 0.8022 (t70) cc_final: 0.7329 (t70) REVERT: Aq 116 ASP cc_start: 0.8644 (m-30) cc_final: 0.8336 (m-30) REVERT: Aq 131 TYR cc_start: 0.9174 (t80) cc_final: 0.8964 (t80) REVERT: Aq 141 ASP cc_start: 0.9239 (p0) cc_final: 0.8784 (p0) REVERT: Aq 142 ASP cc_start: 0.9077 (t70) cc_final: 0.8796 (t0) REVERT: Aq 145 MET cc_start: 0.8718 (tpt) cc_final: 0.8298 (tpt) REVERT: Aq 164 ASP cc_start: 0.7928 (t70) cc_final: 0.7575 (t0) REVERT: Aq 180 PHE cc_start: 0.8050 (m-80) cc_final: 0.7829 (m-80) REVERT: Aq 182 LEU cc_start: 0.8638 (tt) cc_final: 0.8380 (tt) REVERT: Aq 202 ASP cc_start: 0.8059 (m-30) cc_final: 0.7293 (t0) REVERT: Aq 218 MET cc_start: 0.9354 (tpp) cc_final: 0.8611 (tmm) REVERT: Aq 223 LEU cc_start: 0.9572 (mt) cc_final: 0.9295 (mt) REVERT: Ar 111 LYS cc_start: 0.9373 (mttt) cc_final: 0.8855 (mtmm) REVERT: Ar 113 ASP cc_start: 0.7885 (t70) cc_final: 0.7207 (t70) REVERT: Ar 116 ASP cc_start: 0.8528 (m-30) cc_final: 0.8272 (m-30) REVERT: Ar 127 PHE cc_start: 0.8536 (t80) cc_final: 0.8298 (t80) REVERT: Ar 144 GLN cc_start: 0.8977 (mt0) cc_final: 0.7691 (tp40) REVERT: Ar 145 MET cc_start: 0.8110 (tmm) cc_final: 0.7582 (tmm) REVERT: Ar 154 VAL cc_start: 0.9272 (t) cc_final: 0.9066 (t) REVERT: Ar 156 CYS cc_start: 0.9155 (m) cc_final: 0.8733 (m) REVERT: Ar 157 ILE cc_start: 0.9251 (mt) cc_final: 0.8928 (mt) REVERT: Ar 179 GLU cc_start: 0.6789 (tm-30) cc_final: 0.6508 (tm-30) REVERT: Ar 182 LEU cc_start: 0.8888 (tt) cc_final: 0.8680 (tt) REVERT: Ar 188 ASN cc_start: 0.7027 (m-40) cc_final: 0.6703 (m-40) REVERT: Ar 202 ASP cc_start: 0.8516 (m-30) cc_final: 0.8254 (m-30) REVERT: Ar 232 LEU cc_start: 0.9255 (mt) cc_final: 0.8915 (mm) REVERT: Ar 235 TYR cc_start: 0.8416 (m-80) cc_final: 0.8183 (m-80) REVERT: Ar 239 PHE cc_start: 0.8036 (p90) cc_final: 0.7180 (p90) REVERT: As 95 MET cc_start: 0.8819 (mtp) cc_final: 0.8444 (mtm) REVERT: As 111 LYS cc_start: 0.9298 (mttt) cc_final: 0.8810 (mtmm) REVERT: As 127 PHE cc_start: 0.8835 (t80) cc_final: 0.8413 (t80) REVERT: As 131 TYR cc_start: 0.9326 (t80) cc_final: 0.8905 (t80) REVERT: As 136 LYS cc_start: 0.9095 (ttpp) cc_final: 0.8854 (ttpp) REVERT: As 140 VAL cc_start: 0.9181 (m) cc_final: 0.8739 (m) REVERT: As 144 GLN cc_start: 0.8732 (mt0) cc_final: 0.7503 (tp40) REVERT: As 168 TYR cc_start: 0.8905 (m-10) cc_final: 0.8326 (m-80) REVERT: As 183 LYS cc_start: 0.9044 (tppp) cc_final: 0.8418 (tppp) REVERT: As 185 ILE cc_start: 0.9706 (mm) cc_final: 0.9498 (mm) REVERT: As 202 ASP cc_start: 0.8111 (m-30) cc_final: 0.7841 (m-30) REVERT: As 205 GLU cc_start: 0.7830 (tm-30) cc_final: 0.6158 (tm-30) REVERT: As 209 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8856 (mt-10) REVERT: As 215 GLU cc_start: 0.8136 (pm20) cc_final: 0.7514 (pp20) REVERT: As 224 LEU cc_start: 0.9305 (tt) cc_final: 0.9100 (tp) REVERT: As 232 LEU cc_start: 0.9531 (mm) cc_final: 0.9129 (mm) REVERT: As 240 TYR cc_start: 0.8726 (t80) cc_final: 0.8425 (t80) REVERT: As 247 PRO cc_start: 0.9472 (Cg_exo) cc_final: 0.9208 (Cg_endo) REVERT: At 91 MET cc_start: 0.8010 (pmm) cc_final: 0.7796 (pmm) REVERT: At 99 LYS cc_start: 0.9566 (mtpt) cc_final: 0.9329 (mttm) REVERT: At 111 LYS cc_start: 0.9508 (mttt) cc_final: 0.8903 (mtmm) REVERT: At 125 THR cc_start: 0.9281 (p) cc_final: 0.9022 (p) REVERT: At 127 PHE cc_start: 0.8663 (t80) cc_final: 0.8398 (t80) REVERT: At 136 LYS cc_start: 0.9337 (mmtt) cc_final: 0.8908 (ttpp) REVERT: At 141 ASP cc_start: 0.9399 (p0) cc_final: 0.8930 (p0) REVERT: At 168 TYR cc_start: 0.8728 (m-80) cc_final: 0.8242 (m-80) REVERT: At 185 ILE cc_start: 0.9413 (mm) cc_final: 0.9119 (mm) REVERT: At 195 GLN cc_start: 0.9130 (mt0) cc_final: 0.8689 (mt0) REVERT: At 202 ASP cc_start: 0.7882 (m-30) cc_final: 0.7627 (m-30) REVERT: At 218 MET cc_start: 0.9042 (tpp) cc_final: 0.8725 (tpp) REVERT: Au 83 LYS cc_start: 0.9338 (tptt) cc_final: 0.8802 (pttt) REVERT: Au 95 MET cc_start: 0.9027 (mtp) cc_final: 0.8588 (mtm) REVERT: Au 111 LYS cc_start: 0.9400 (mttt) cc_final: 0.8937 (mtmm) REVERT: Au 131 TYR cc_start: 0.8928 (t80) cc_final: 0.8708 (t80) REVERT: Au 136 LYS cc_start: 0.9200 (tmtt) cc_final: 0.8944 (tppp) REVERT: Au 141 ASP cc_start: 0.9303 (p0) cc_final: 0.8962 (p0) REVERT: Au 144 GLN cc_start: 0.8831 (mt0) cc_final: 0.7638 (tp-100) REVERT: Au 149 MET cc_start: 0.9341 (mmm) cc_final: 0.9097 (mmm) REVERT: Au 180 PHE cc_start: 0.8658 (m-80) cc_final: 0.8163 (m-80) REVERT: Au 195 GLN cc_start: 0.8676 (mt0) cc_final: 0.8135 (tt0) REVERT: Au 198 MET cc_start: 0.9045 (tpp) cc_final: 0.8769 (tpp) REVERT: Au 209 GLU cc_start: 0.8229 (pt0) cc_final: 0.8010 (pt0) REVERT: Au 213 LEU cc_start: 0.9503 (tt) cc_final: 0.9293 (tt) REVERT: Au 214 ASP cc_start: 0.9134 (m-30) cc_final: 0.8914 (p0) REVERT: Au 218 MET cc_start: 0.8828 (tpp) cc_final: 0.8332 (tpp) REVERT: Au 219 PRO cc_start: 0.9089 (Cg_exo) cc_final: 0.8606 (Cg_endo) REVERT: Au 221 TYR cc_start: 0.7089 (t80) cc_final: 0.6790 (t80) REVERT: Au 224 LEU cc_start: 0.9492 (mt) cc_final: 0.9273 (mm) REVERT: Au 226 ASN cc_start: 0.9295 (m110) cc_final: 0.9008 (m-40) REVERT: Au 240 TYR cc_start: 0.8774 (t80) cc_final: 0.8404 (t80) REVERT: Av 83 LYS cc_start: 0.9048 (tptt) cc_final: 0.8662 (pttt) REVERT: Av 87 VAL cc_start: 0.8214 (m) cc_final: 0.7874 (t) REVERT: Av 95 MET cc_start: 0.8993 (mtp) cc_final: 0.8625 (mmm) REVERT: Av 99 LYS cc_start: 0.9575 (mtpt) cc_final: 0.9344 (mtpt) REVERT: Av 116 ASP cc_start: 0.8632 (m-30) cc_final: 0.8206 (m-30) REVERT: Av 142 ASP cc_start: 0.9211 (p0) cc_final: 0.8944 (t70) REVERT: Av 149 MET cc_start: 0.8871 (mmm) cc_final: 0.8478 (mmm) REVERT: Av 198 MET cc_start: 0.8987 (tpp) cc_final: 0.8621 (tpp) REVERT: Av 209 GLU cc_start: 0.8264 (pt0) cc_final: 0.7978 (pt0) REVERT: Av 218 MET cc_start: 0.8559 (ttt) cc_final: 0.8118 (ttt) REVERT: Av 223 LEU cc_start: 0.9248 (mt) cc_final: 0.9000 (mp) REVERT: Aw 83 LYS cc_start: 0.8812 (tptt) cc_final: 0.8598 (pttm) REVERT: Aw 85 LYS cc_start: 0.5727 (tptt) cc_final: 0.5086 (tptt) REVERT: Aw 87 VAL cc_start: 0.8344 (m) cc_final: 0.7643 (t) REVERT: Aw 111 LYS cc_start: 0.9362 (ptpp) cc_final: 0.9143 (ptpp) REVERT: Aw 116 ASP cc_start: 0.8197 (m-30) cc_final: 0.7694 (p0) REVERT: Aw 123 THR cc_start: 0.9324 (p) cc_final: 0.9122 (p) REVERT: Aw 198 MET cc_start: 0.8808 (mmm) cc_final: 0.8501 (mmm) REVERT: Aw 215 GLU cc_start: 0.8403 (pt0) cc_final: 0.8133 (pp20) REVERT: Ax 180 PHE cc_start: 0.8857 (m-80) cc_final: 0.8434 (m-80) REVERT: Ax 221 TYR cc_start: 0.8024 (t80) cc_final: 0.7788 (t80) REVERT: Ax 227 LEU cc_start: 0.9467 (tp) cc_final: 0.9170 (tp) REVERT: Ax 229 ASP cc_start: 0.8728 (t70) cc_final: 0.8385 (t0) REVERT: Ax 241 GLU cc_start: 0.8693 (tt0) cc_final: 0.7930 (tm-30) REVERT: Ax 242 ILE cc_start: 0.8657 (mp) cc_final: 0.8268 (mm) REVERT: Ax 245 ARG cc_start: 0.9098 (ptp-110) cc_final: 0.8802 (ptp90) outliers start: 3 outliers final: 0 residues processed: 1932 average time/residue: 0.2395 time to fit residues: 730.1769 Evaluate side-chains 1584 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1584 time to evaluate : 1.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 110 optimal weight: 20.0000 chunk 28 optimal weight: 10.0000 chunk 57 optimal weight: 9.9990 chunk 10 optimal weight: 0.9980 chunk 266 optimal weight: 2.9990 chunk 387 optimal weight: 9.9990 chunk 149 optimal weight: 5.9990 chunk 68 optimal weight: 10.0000 chunk 142 optimal weight: 2.9990 chunk 174 optimal weight: 0.9990 chunk 235 optimal weight: 4.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 114 GLN ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 188 ASN Ae 199 HIS Ae 228 ASN Af 228 ASN Ag 188 ASN Ah 98 ASN ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 132 ASN Ai 132 ASN Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 175 ASN Aj 188 ASN ** Ak 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 175 ASN ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 114 GLN ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 177 GLN ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 114 GLN Aq 159 ASN ** Ar 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** As 175 ASN As 188 ASN ** At 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 175 ASN ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aw 132 ASN Ax 126 GLN ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 228 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.093306 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.075243 restraints weight = 101413.381| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3109 r_free = 0.3109 target = 0.078015 restraints weight = 63654.601| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3148 r_free = 0.3148 target = 0.080053 restraints weight = 45603.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.081555 restraints weight = 35414.257| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.082555 restraints weight = 29095.071| |-----------------------------------------------------------------------------| r_work (final): 0.3201 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.7519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 36240 Z= 0.153 Angle : 0.633 7.894 48984 Z= 0.328 Chirality : 0.039 0.174 5064 Planarity : 0.004 0.040 6456 Dihedral : 4.623 25.309 4776 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 0.08 % Allowed : 3.91 % Favored : 96.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.75 (0.12), residues: 4224 helix: -0.32 (0.11), residues: 2304 sheet: -1.89 (0.30), residues: 240 loop : -2.18 (0.14), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARGAu 249 TYR 0.029 0.002 TYRAu 235 PHE 0.027 0.002 PHEAw 180 TRP 0.028 0.002 TRPAr 169 HIS 0.009 0.001 HISAc 199 Details of bonding type rmsd covalent geometry : bond 0.00342 (36240) covalent geometry : angle 0.63300 (48984) hydrogen bonds : bond 0.03273 ( 1392) hydrogen bonds : angle 4.68266 ( 4104) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1952 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1949 time to evaluate : 1.459 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: Aa 111 LYS cc_start: 0.9444 (mttt) cc_final: 0.8936 (mtmm) REVERT: Aa 113 ASP cc_start: 0.8508 (t70) cc_final: 0.7636 (t70) REVERT: Aa 116 ASP cc_start: 0.8878 (m-30) cc_final: 0.8655 (m-30) REVERT: Aa 127 PHE cc_start: 0.8823 (t80) cc_final: 0.8453 (t80) REVERT: Aa 128 GLN cc_start: 0.8955 (tt0) cc_final: 0.8661 (mm-40) REVERT: Aa 136 LYS cc_start: 0.9056 (ttpp) cc_final: 0.8784 (ttpp) REVERT: Aa 144 GLN cc_start: 0.8849 (mt0) cc_final: 0.7698 (tp-100) REVERT: Aa 145 MET cc_start: 0.8580 (tmm) cc_final: 0.8374 (tmm) REVERT: Aa 178 SER cc_start: 0.8740 (p) cc_final: 0.8404 (p) REVERT: Aa 179 GLU cc_start: 0.6620 (tm-30) cc_final: 0.6392 (tm-30) REVERT: Aa 195 GLN cc_start: 0.9406 (mt0) cc_final: 0.8649 (mm-40) REVERT: Aa 205 GLU cc_start: 0.8046 (tm-30) cc_final: 0.7615 (tp30) REVERT: Aa 209 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8786 (mm-30) REVERT: Aa 210 MET cc_start: 0.7343 (ttm) cc_final: 0.6999 (ttt) REVERT: Aa 214 ASP cc_start: 0.9044 (m-30) cc_final: 0.8790 (m-30) REVERT: Aa 229 ASP cc_start: 0.9136 (t0) cc_final: 0.8808 (t0) REVERT: Aa 232 LEU cc_start: 0.9378 (mt) cc_final: 0.8925 (mt) REVERT: Aa 241 GLU cc_start: 0.9004 (tt0) cc_final: 0.8513 (tm-30) REVERT: Ab 111 LYS cc_start: 0.9394 (mttt) cc_final: 0.8985 (mtmm) REVERT: Ab 113 ASP cc_start: 0.8497 (t70) cc_final: 0.8178 (t70) REVERT: Ab 126 GLN cc_start: 0.9370 (mt0) cc_final: 0.9142 (mt0) REVERT: Ab 127 PHE cc_start: 0.9167 (t80) cc_final: 0.8847 (t80) REVERT: Ab 168 TYR cc_start: 0.8905 (m-10) cc_final: 0.8626 (m-80) REVERT: Ab 180 PHE cc_start: 0.8243 (m-80) cc_final: 0.7821 (m-80) REVERT: Ab 182 LEU cc_start: 0.9077 (tp) cc_final: 0.8874 (tt) REVERT: Ab 183 LYS cc_start: 0.9254 (tppp) cc_final: 0.8795 (tppp) REVERT: Ab 186 VAL cc_start: 0.8934 (t) cc_final: 0.8685 (p) REVERT: Ab 197 MET cc_start: 0.8576 (tpt) cc_final: 0.7963 (tpp) REVERT: Ab 202 ASP cc_start: 0.8158 (m-30) cc_final: 0.7707 (t70) REVERT: Ab 209 GLU cc_start: 0.8666 (mt-10) cc_final: 0.8453 (mm-30) REVERT: Ab 218 MET cc_start: 0.9168 (tpp) cc_final: 0.8899 (tpp) REVERT: Ab 221 TYR cc_start: 0.8557 (t80) cc_final: 0.8173 (t80) REVERT: Ab 223 LEU cc_start: 0.9530 (mt) cc_final: 0.9305 (mt) REVERT: Ab 241 GLU cc_start: 0.8255 (tm-30) cc_final: 0.7847 (tm-30) REVERT: Ac 111 LYS cc_start: 0.9527 (mttt) cc_final: 0.8987 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8995 (t80) cc_final: 0.8304 (t80) REVERT: Ac 136 LYS cc_start: 0.9201 (mmtm) cc_final: 0.8828 (tmtt) REVERT: Ac 140 VAL cc_start: 0.9251 (m) cc_final: 0.9012 (m) REVERT: Ac 141 ASP cc_start: 0.9441 (p0) cc_final: 0.8917 (p0) REVERT: Ac 144 GLN cc_start: 0.8724 (mt0) cc_final: 0.7202 (tp40) REVERT: Ac 145 MET cc_start: 0.9000 (ttt) cc_final: 0.8458 (ttt) REVERT: Ac 156 CYS cc_start: 0.9163 (m) cc_final: 0.8872 (m) REVERT: Ac 159 ASN cc_start: 0.8700 (m-40) cc_final: 0.8191 (t0) REVERT: Ac 190 LYS cc_start: 0.8798 (mppt) cc_final: 0.8568 (mmtm) REVERT: Ac 195 GLN cc_start: 0.8965 (mt0) cc_final: 0.8483 (tt0) REVERT: Ac 205 GLU cc_start: 0.7787 (tm-30) cc_final: 0.7347 (tp30) REVERT: Ac 221 TYR cc_start: 0.8135 (t80) cc_final: 0.7492 (t80) REVERT: Ac 234 ARG cc_start: 0.9085 (ptm-80) cc_final: 0.8815 (ptp-170) REVERT: Ad 83 LYS cc_start: 0.8964 (tptp) cc_final: 0.8711 (tppt) REVERT: Ad 87 VAL cc_start: 0.8606 (m) cc_final: 0.7873 (t) REVERT: Ad 95 MET cc_start: 0.9102 (mtp) cc_final: 0.8895 (mtm) REVERT: Ad 111 LYS cc_start: 0.9429 (ptpp) cc_final: 0.9188 (ptpp) REVERT: Ad 113 ASP cc_start: 0.8709 (t0) cc_final: 0.8290 (t70) REVERT: Ad 131 TYR cc_start: 0.8913 (t80) cc_final: 0.8332 (t80) REVERT: Ad 136 LYS cc_start: 0.9113 (tmtt) cc_final: 0.8881 (tppp) REVERT: Ad 141 ASP cc_start: 0.9266 (p0) cc_final: 0.9047 (p0) REVERT: Ad 145 MET cc_start: 0.9262 (ttm) cc_final: 0.8419 (ttt) REVERT: Ad 159 ASN cc_start: 0.8970 (m-40) cc_final: 0.8572 (m110) REVERT: Ad 180 PHE cc_start: 0.8726 (m-80) cc_final: 0.8278 (m-80) REVERT: Ad 197 MET cc_start: 0.8849 (mmt) cc_final: 0.8595 (tpp) REVERT: Ad 198 MET cc_start: 0.9116 (tpp) cc_final: 0.8897 (mmm) REVERT: Ad 202 ASP cc_start: 0.7938 (t0) cc_final: 0.7669 (t0) REVERT: Ad 205 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7939 (tp30) REVERT: Ad 224 LEU cc_start: 0.9501 (mt) cc_final: 0.9276 (mm) REVERT: Ad 226 ASN cc_start: 0.9138 (m110) cc_final: 0.8909 (m-40) REVERT: Ae 145 MET cc_start: 0.9007 (ttt) cc_final: 0.8365 (ttt) REVERT: Ae 197 MET cc_start: 0.8672 (tpp) cc_final: 0.7918 (tpp) REVERT: Ae 218 MET cc_start: 0.8682 (tmm) cc_final: 0.8402 (tmm) REVERT: Ae 219 PRO cc_start: 0.9486 (Cg_exo) cc_final: 0.9153 (Cg_endo) REVERT: Ae 229 ASP cc_start: 0.8921 (t70) cc_final: 0.8493 (t70) REVERT: Af 84 LEU cc_start: 0.9397 (pp) cc_final: 0.9088 (pp) REVERT: Af 136 LYS cc_start: 0.9162 (tmtt) cc_final: 0.8860 (tmtt) REVERT: Af 145 MET cc_start: 0.8503 (tpt) cc_final: 0.8041 (ttt) REVERT: Af 187 GLU cc_start: 0.8168 (mp0) cc_final: 0.7877 (mp0) REVERT: Af 205 GLU cc_start: 0.8677 (tm-30) cc_final: 0.8433 (tm-30) REVERT: Af 229 ASP cc_start: 0.8789 (t70) cc_final: 0.8243 (t0) REVERT: Af 234 ARG cc_start: 0.8668 (ttt90) cc_final: 0.8294 (ptm-80) REVERT: Ag 91 MET cc_start: 0.7803 (mmm) cc_final: 0.6540 (mmp) REVERT: Ag 116 ASP cc_start: 0.8673 (m-30) cc_final: 0.7731 (p0) REVERT: Ag 157 ILE cc_start: 0.9065 (mt) cc_final: 0.8765 (mt) REVERT: Ag 180 PHE cc_start: 0.8675 (m-80) cc_final: 0.8363 (m-80) REVERT: Ag 202 ASP cc_start: 0.7896 (t0) cc_final: 0.7064 (t0) REVERT: Ag 205 GLU cc_start: 0.8585 (tm-30) cc_final: 0.8279 (tm-30) REVERT: Ag 218 MET cc_start: 0.9220 (tpp) cc_final: 0.8943 (tpp) REVERT: Ag 227 LEU cc_start: 0.9451 (tp) cc_final: 0.9188 (tp) REVERT: Ah 91 MET cc_start: 0.7371 (mmp) cc_final: 0.6381 (mmm) REVERT: Ah 111 LYS cc_start: 0.9412 (mttt) cc_final: 0.9021 (mtmm) REVERT: Ah 116 ASP cc_start: 0.8674 (m-30) cc_final: 0.8158 (p0) REVERT: Ah 117 ILE cc_start: 0.8921 (pt) cc_final: 0.8687 (pt) REVERT: Ah 144 GLN cc_start: 0.9142 (mt0) cc_final: 0.8218 (tp40) REVERT: Ah 145 MET cc_start: 0.8707 (tpt) cc_final: 0.8455 (tpt) REVERT: Ah 153 MET cc_start: 0.9303 (tmm) cc_final: 0.8867 (tmm) REVERT: Ah 157 ILE cc_start: 0.9266 (mt) cc_final: 0.8847 (mt) REVERT: Ah 182 LEU cc_start: 0.9000 (mt) cc_final: 0.8798 (mt) REVERT: Ah 195 GLN cc_start: 0.8697 (mt0) cc_final: 0.8138 (mt0) REVERT: Ah 202 ASP cc_start: 0.8080 (m-30) cc_final: 0.7468 (t0) REVERT: Ah 205 GLU cc_start: 0.7999 (tm-30) cc_final: 0.5223 (tm-30) REVERT: Ah 215 GLU cc_start: 0.8869 (pt0) cc_final: 0.8343 (pp20) REVERT: Ah 221 TYR cc_start: 0.8620 (t80) cc_final: 0.8280 (t80) REVERT: Ah 234 ARG cc_start: 0.8805 (ptm160) cc_final: 0.8343 (ptm-80) REVERT: Ai 93 LEU cc_start: 0.8879 (mt) cc_final: 0.8441 (mt) REVERT: Ai 111 LYS cc_start: 0.9349 (mttt) cc_final: 0.8955 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8696 (t70) cc_final: 0.8037 (t70) REVERT: Ai 131 TYR cc_start: 0.9240 (t80) cc_final: 0.8621 (t80) REVERT: Ai 144 GLN cc_start: 0.8903 (mt0) cc_final: 0.7834 (tp40) REVERT: Ai 145 MET cc_start: 0.8948 (tpt) cc_final: 0.8726 (tmm) REVERT: Ai 156 CYS cc_start: 0.9213 (m) cc_final: 0.7749 (t) REVERT: Ai 183 LYS cc_start: 0.9480 (tppp) cc_final: 0.8978 (tppp) REVERT: Ai 195 GLN cc_start: 0.9135 (mt0) cc_final: 0.8538 (mt0) REVERT: Ai 197 MET cc_start: 0.8324 (tpp) cc_final: 0.7867 (mtm) REVERT: Ai 198 MET cc_start: 0.9052 (ttt) cc_final: 0.8765 (tpt) REVERT: Ai 202 ASP cc_start: 0.8563 (m-30) cc_final: 0.7984 (t0) REVERT: Ai 218 MET cc_start: 0.9220 (tpp) cc_final: 0.8902 (tpp) REVERT: Ai 221 TYR cc_start: 0.8643 (t80) cc_final: 0.8291 (t80) REVERT: Ai 238 ASP cc_start: 0.8615 (t70) cc_final: 0.8246 (t70) REVERT: Ai 241 GLU cc_start: 0.8570 (tt0) cc_final: 0.7816 (tm-30) REVERT: Ai 249 ARG cc_start: 0.9219 (ptt-90) cc_final: 0.8817 (ttp-110) REVERT: Aj 108 ILE cc_start: 0.8917 (mm) cc_final: 0.8553 (mm) REVERT: Aj 109 GLN cc_start: 0.9439 (pp30) cc_final: 0.8973 (pp30) REVERT: Aj 111 LYS cc_start: 0.9416 (mttt) cc_final: 0.8682 (mtmm) REVERT: Aj 127 PHE cc_start: 0.9046 (t80) cc_final: 0.8577 (t80) REVERT: Aj 144 GLN cc_start: 0.8599 (mt0) cc_final: 0.7373 (tp40) REVERT: Aj 145 MET cc_start: 0.8123 (tmm) cc_final: 0.7884 (tmm) REVERT: Aj 157 ILE cc_start: 0.9609 (mm) cc_final: 0.9380 (tp) REVERT: Aj 165 ILE cc_start: 0.9269 (tt) cc_final: 0.8907 (tp) REVERT: Aj 179 GLU cc_start: 0.7839 (tt0) cc_final: 0.7579 (tt0) REVERT: Aj 192 THR cc_start: 0.8663 (p) cc_final: 0.8365 (p) REVERT: Aj 195 GLN cc_start: 0.9300 (mt0) cc_final: 0.8824 (mt0) REVERT: Aj 196 CYS cc_start: 0.9381 (m) cc_final: 0.9026 (m) REVERT: Aj 202 ASP cc_start: 0.8321 (m-30) cc_final: 0.8031 (m-30) REVERT: Aj 232 LEU cc_start: 0.9448 (mt) cc_final: 0.9163 (mt) REVERT: Aj 234 ARG cc_start: 0.8815 (ptm160) cc_final: 0.8022 (ptp90) REVERT: Aj 235 TYR cc_start: 0.8607 (m-10) cc_final: 0.8398 (m-10) REVERT: Ak 95 MET cc_start: 0.9174 (tpp) cc_final: 0.8934 (tpp) REVERT: Ak 111 LYS cc_start: 0.9492 (mttt) cc_final: 0.8955 (mtmm) REVERT: Ak 144 GLN cc_start: 0.8509 (mt0) cc_final: 0.7753 (tp40) REVERT: Ak 149 MET cc_start: 0.9545 (ttt) cc_final: 0.9166 (tpp) REVERT: Ak 156 CYS cc_start: 0.9297 (m) cc_final: 0.8943 (m) REVERT: Ak 171 MET cc_start: 0.7927 (mmm) cc_final: 0.7534 (mmm) REVERT: Ak 195 GLN cc_start: 0.9180 (mt0) cc_final: 0.8660 (tt0) REVERT: Ak 197 MET cc_start: 0.8689 (mmt) cc_final: 0.8387 (mmp) REVERT: Ak 198 MET cc_start: 0.8994 (tpt) cc_final: 0.8567 (tpt) REVERT: Ak 202 ASP cc_start: 0.7865 (m-30) cc_final: 0.7562 (m-30) REVERT: Ak 205 GLU cc_start: 0.7434 (tm-30) cc_final: 0.6648 (tp30) REVERT: Al 84 LEU cc_start: 0.9310 (pp) cc_final: 0.9107 (pp) REVERT: Al 95 MET cc_start: 0.9052 (mtp) cc_final: 0.8703 (mtm) REVERT: Al 131 TYR cc_start: 0.8927 (t80) cc_final: 0.8460 (t80) REVERT: Al 145 MET cc_start: 0.9264 (ttm) cc_final: 0.8703 (ttt) REVERT: Al 168 TYR cc_start: 0.8911 (m-80) cc_final: 0.8039 (m-80) REVERT: Al 195 GLN cc_start: 0.8811 (mt0) cc_final: 0.8397 (tt0) REVERT: Al 197 MET cc_start: 0.8652 (mmp) cc_final: 0.8139 (tpp) REVERT: Al 198 MET cc_start: 0.9022 (tpp) cc_final: 0.8709 (mmm) REVERT: Al 202 ASP cc_start: 0.7918 (t0) cc_final: 0.7641 (t0) REVERT: Al 205 GLU cc_start: 0.7987 (tm-30) cc_final: 0.7131 (tp30) REVERT: Al 221 TYR cc_start: 0.7690 (t80) cc_final: 0.7443 (t80) REVERT: Al 223 LEU cc_start: 0.9429 (mp) cc_final: 0.8862 (mp) REVERT: Al 235 TYR cc_start: 0.8760 (m-10) cc_final: 0.8434 (m-10) REVERT: Am 95 MET cc_start: 0.9008 (tpp) cc_final: 0.8719 (mmm) REVERT: Am 113 ASP cc_start: 0.8644 (t0) cc_final: 0.8374 (t70) REVERT: Am 136 LYS cc_start: 0.9333 (tppp) cc_final: 0.8908 (tmtt) REVERT: Am 148 LEU cc_start: 0.9311 (mp) cc_final: 0.9076 (tp) REVERT: Am 183 LYS cc_start: 0.8631 (ttmm) cc_final: 0.7884 (ttmm) REVERT: Am 190 LYS cc_start: 0.9306 (mmpt) cc_final: 0.9072 (mmtm) REVERT: Am 202 ASP cc_start: 0.7866 (t70) cc_final: 0.7550 (t0) REVERT: Am 205 GLU cc_start: 0.8597 (tm-30) cc_final: 0.6795 (tp30) REVERT: Am 209 GLU cc_start: 0.8639 (pt0) cc_final: 0.7738 (pt0) REVERT: Am 229 ASP cc_start: 0.8820 (t0) cc_final: 0.8483 (t0) REVERT: Am 231 SER cc_start: 0.9198 (p) cc_final: 0.8691 (p) REVERT: Am 234 ARG cc_start: 0.8913 (ptm-80) cc_final: 0.8130 (ptp-170) REVERT: An 111 LYS cc_start: 0.9394 (ptpp) cc_final: 0.9179 (ptpp) REVERT: An 116 ASP cc_start: 0.8718 (m-30) cc_final: 0.8188 (p0) REVERT: An 153 MET cc_start: 0.8350 (ttt) cc_final: 0.8056 (tmm) REVERT: An 157 ILE cc_start: 0.9016 (mt) cc_final: 0.8527 (mt) REVERT: An 197 MET cc_start: 0.8828 (tpp) cc_final: 0.8551 (tpp) REVERT: An 198 MET cc_start: 0.8930 (mmm) cc_final: 0.8706 (mmm) REVERT: Ao 84 LEU cc_start: 0.9319 (pp) cc_final: 0.9109 (pp) REVERT: Ao 116 ASP cc_start: 0.8571 (m-30) cc_final: 0.7703 (p0) REVERT: Ao 117 ILE cc_start: 0.9054 (pt) cc_final: 0.8739 (pt) REVERT: Ao 131 TYR cc_start: 0.9156 (t80) cc_final: 0.8575 (t80) REVERT: Ao 145 MET cc_start: 0.8693 (tpt) cc_final: 0.8181 (tpt) REVERT: Ao 153 MET cc_start: 0.8793 (ttt) cc_final: 0.8520 (tmm) REVERT: Ao 157 ILE cc_start: 0.9043 (mt) cc_final: 0.8609 (mt) REVERT: Ao 183 LYS cc_start: 0.8265 (mmtp) cc_final: 0.8061 (mmmm) REVERT: Ao 187 GLU cc_start: 0.8358 (mp0) cc_final: 0.8134 (mp0) REVERT: Ao 192 THR cc_start: 0.9003 (m) cc_final: 0.8729 (t) REVERT: Ao 199 HIS cc_start: 0.9248 (m-70) cc_final: 0.8635 (m170) REVERT: Ao 205 GLU cc_start: 0.8395 (tm-30) cc_final: 0.7429 (tm-30) REVERT: Ao 227 LEU cc_start: 0.9340 (tp) cc_final: 0.9124 (tp) REVERT: Ao 229 ASP cc_start: 0.8749 (t70) cc_final: 0.8115 (t0) REVERT: Ao 234 ARG cc_start: 0.8670 (ttt90) cc_final: 0.8235 (ptm-80) REVERT: Ao 241 GLU cc_start: 0.7989 (tt0) cc_final: 0.7789 (tm-30) REVERT: Ao 249 ARG cc_start: 0.8895 (ttp-110) cc_final: 0.8595 (ptt-90) REVERT: Ap 91 MET cc_start: 0.7695 (mmp) cc_final: 0.7210 (mmm) REVERT: Ap 108 ILE cc_start: 0.8663 (mm) cc_final: 0.8395 (mm) REVERT: Ap 136 LYS cc_start: 0.9105 (tmtt) cc_final: 0.8889 (tmtt) REVERT: Ap 161 THR cc_start: 0.8063 (p) cc_final: 0.7862 (p) REVERT: Ap 180 PHE cc_start: 0.8483 (m-80) cc_final: 0.8255 (m-80) REVERT: Ap 198 MET cc_start: 0.9073 (mmm) cc_final: 0.8771 (mmm) REVERT: Ap 205 GLU cc_start: 0.8226 (tm-30) cc_final: 0.8010 (tm-30) REVERT: Ap 241 GLU cc_start: 0.8665 (tt0) cc_final: 0.8357 (tt0) REVERT: Aq 111 LYS cc_start: 0.9435 (mttt) cc_final: 0.8900 (mtmm) REVERT: Aq 131 TYR cc_start: 0.9244 (t80) cc_final: 0.8980 (t80) REVERT: Aq 136 LYS cc_start: 0.9148 (ttpp) cc_final: 0.8758 (tmtt) REVERT: Aq 145 MET cc_start: 0.8778 (tpt) cc_final: 0.8308 (tpt) REVERT: Aq 168 TYR cc_start: 0.8676 (m-80) cc_final: 0.8041 (m-80) REVERT: Aq 180 PHE cc_start: 0.7879 (m-80) cc_final: 0.7406 (m-80) REVERT: Aq 182 LEU cc_start: 0.8660 (tt) cc_final: 0.8320 (tt) REVERT: Aq 187 GLU cc_start: 0.8114 (tm-30) cc_final: 0.7911 (tm-30) REVERT: Aq 202 ASP cc_start: 0.8173 (m-30) cc_final: 0.7783 (t0) REVERT: Aq 209 GLU cc_start: 0.9300 (mm-30) cc_final: 0.9078 (mm-30) REVERT: Ar 111 LYS cc_start: 0.9413 (mttt) cc_final: 0.8940 (mtmm) REVERT: Ar 113 ASP cc_start: 0.7868 (t70) cc_final: 0.7126 (t70) REVERT: Ar 116 ASP cc_start: 0.8587 (m-30) cc_final: 0.8316 (m-30) REVERT: Ar 144 GLN cc_start: 0.8988 (mt0) cc_final: 0.7605 (tp-100) REVERT: Ar 145 MET cc_start: 0.8241 (tmm) cc_final: 0.7996 (tmm) REVERT: Ar 156 CYS cc_start: 0.9278 (m) cc_final: 0.8315 (t) REVERT: Ar 157 ILE cc_start: 0.9420 (mt) cc_final: 0.9206 (mt) REVERT: Ar 164 ASP cc_start: 0.8472 (t0) cc_final: 0.8254 (t0) REVERT: Ar 182 LEU cc_start: 0.8820 (tt) cc_final: 0.8615 (tt) REVERT: Ar 188 ASN cc_start: 0.7328 (m-40) cc_final: 0.7077 (m-40) REVERT: Ar 195 GLN cc_start: 0.9215 (mt0) cc_final: 0.8631 (mt0) REVERT: Ar 196 CYS cc_start: 0.9449 (m) cc_final: 0.9118 (m) REVERT: Ar 202 ASP cc_start: 0.8231 (m-30) cc_final: 0.7808 (t70) REVERT: Ar 232 LEU cc_start: 0.9423 (mt) cc_final: 0.9061 (mt) REVERT: Ar 241 GLU cc_start: 0.8887 (tt0) cc_final: 0.8006 (tm-30) REVERT: Ar 242 ILE cc_start: 0.9212 (mp) cc_final: 0.8892 (mp) REVERT: As 95 MET cc_start: 0.8833 (mtp) cc_final: 0.8441 (mtm) REVERT: As 111 LYS cc_start: 0.9409 (mttt) cc_final: 0.8874 (mtmm) REVERT: As 127 PHE cc_start: 0.8940 (t80) cc_final: 0.8529 (t80) REVERT: As 136 LYS cc_start: 0.9100 (ttpp) cc_final: 0.8891 (ttpp) REVERT: As 144 GLN cc_start: 0.8736 (mt0) cc_final: 0.7076 (tp40) REVERT: As 147 ILE cc_start: 0.8409 (mm) cc_final: 0.8164 (tt) REVERT: As 195 GLN cc_start: 0.9184 (mt0) cc_final: 0.8562 (tt0) REVERT: As 202 ASP cc_start: 0.8067 (m-30) cc_final: 0.7629 (t70) REVERT: As 205 GLU cc_start: 0.8003 (tm-30) cc_final: 0.3608 (tm-30) REVERT: As 209 GLU cc_start: 0.9229 (mt-10) cc_final: 0.7957 (mt-10) REVERT: As 214 ASP cc_start: 0.9350 (m-30) cc_final: 0.8971 (m-30) REVERT: As 215 GLU cc_start: 0.8234 (pm20) cc_final: 0.7945 (pp20) REVERT: As 218 MET cc_start: 0.9116 (tpp) cc_final: 0.8839 (tpp) REVERT: As 232 LEU cc_start: 0.9618 (mm) cc_final: 0.9116 (mm) REVERT: As 235 TYR cc_start: 0.9012 (m-80) cc_final: 0.7587 (m-10) REVERT: As 240 TYR cc_start: 0.8943 (t80) cc_final: 0.8495 (t80) REVERT: At 85 LYS cc_start: 0.7142 (tptt) cc_final: 0.6477 (tptt) REVERT: At 86 LYS cc_start: 0.8632 (mmtt) cc_final: 0.8316 (pttt) REVERT: At 91 MET cc_start: 0.8091 (pmm) cc_final: 0.7821 (pmm) REVERT: At 95 MET cc_start: 0.9217 (tpp) cc_final: 0.8944 (tpp) REVERT: At 111 LYS cc_start: 0.9527 (mttt) cc_final: 0.8907 (mtmm) REVERT: At 127 PHE cc_start: 0.8938 (t80) cc_final: 0.8645 (t80) REVERT: At 131 TYR cc_start: 0.8992 (t80) cc_final: 0.8418 (t80) REVERT: At 136 LYS cc_start: 0.9276 (mmtt) cc_final: 0.8899 (ttpp) REVERT: At 145 MET cc_start: 0.8878 (ttt) cc_final: 0.8496 (ttt) REVERT: At 149 MET cc_start: 0.9553 (ttt) cc_final: 0.9277 (tpt) REVERT: At 156 CYS cc_start: 0.9210 (m) cc_final: 0.8823 (m) REVERT: At 185 ILE cc_start: 0.9624 (mm) cc_final: 0.9419 (mm) REVERT: At 195 GLN cc_start: 0.9144 (mt0) cc_final: 0.8716 (tt0) REVERT: At 202 ASP cc_start: 0.7917 (m-30) cc_final: 0.7679 (m-30) REVERT: At 205 GLU cc_start: 0.8433 (tp30) cc_final: 0.7602 (tp30) REVERT: At 218 MET cc_start: 0.9189 (tpp) cc_final: 0.8921 (tpp) REVERT: At 221 TYR cc_start: 0.8325 (t80) cc_final: 0.8103 (t80) REVERT: At 235 TYR cc_start: 0.8783 (m-80) cc_final: 0.8542 (m-10) REVERT: Au 83 LYS cc_start: 0.9350 (tptt) cc_final: 0.9038 (pttt) REVERT: Au 95 MET cc_start: 0.8987 (mtp) cc_final: 0.8448 (mtt) REVERT: Au 111 LYS cc_start: 0.9482 (mttt) cc_final: 0.8999 (mtmm) REVERT: Au 136 LYS cc_start: 0.9162 (tmtt) cc_final: 0.8945 (tppp) REVERT: Au 141 ASP cc_start: 0.9353 (p0) cc_final: 0.9104 (p0) REVERT: Au 144 GLN cc_start: 0.8870 (mt0) cc_final: 0.7568 (tp-100) REVERT: Au 198 MET cc_start: 0.9003 (tpp) cc_final: 0.8739 (tpp) REVERT: Au 202 ASP cc_start: 0.7901 (t0) cc_final: 0.7629 (t0) REVERT: Au 205 GLU cc_start: 0.7971 (tm-30) cc_final: 0.7069 (tp30) REVERT: Au 213 LEU cc_start: 0.9614 (tt) cc_final: 0.9394 (tt) REVERT: Au 214 ASP cc_start: 0.9124 (m-30) cc_final: 0.8710 (t70) REVERT: Au 219 PRO cc_start: 0.9208 (Cg_exo) cc_final: 0.8469 (Cg_endo) REVERT: Au 226 ASN cc_start: 0.9310 (m110) cc_final: 0.9026 (m110) REVERT: Av 83 LYS cc_start: 0.9120 (tptt) cc_final: 0.8849 (pttt) REVERT: Av 116 ASP cc_start: 0.8757 (m-30) cc_final: 0.8537 (m-30) REVERT: Av 121 ARG cc_start: 0.8639 (ttm170) cc_final: 0.8418 (mtp-110) REVERT: Av 209 GLU cc_start: 0.8302 (pt0) cc_final: 0.7816 (pt0) REVERT: Av 218 MET cc_start: 0.8670 (ttt) cc_final: 0.8439 (ttt) REVERT: Av 229 ASP cc_start: 0.8771 (t70) cc_final: 0.8459 (t70) REVERT: Aw 198 MET cc_start: 0.8839 (mmm) cc_final: 0.8568 (mmm) REVERT: Aw 215 GLU cc_start: 0.8399 (pt0) cc_final: 0.7954 (pp20) REVERT: Ax 84 LEU cc_start: 0.9633 (pp) cc_final: 0.9302 (pp) REVERT: Ax 145 MET cc_start: 0.8613 (ttm) cc_final: 0.7903 (ttm) REVERT: Ax 180 PHE cc_start: 0.8887 (m-80) cc_final: 0.8414 (m-80) REVERT: Ax 202 ASP cc_start: 0.7814 (t0) cc_final: 0.7324 (t0) REVERT: Ax 209 GLU cc_start: 0.9323 (tp30) cc_final: 0.9105 (tp30) REVERT: Ax 215 GLU cc_start: 0.8555 (pt0) cc_final: 0.8185 (pp20) REVERT: Ax 221 TYR cc_start: 0.8069 (t80) cc_final: 0.7797 (t80) outliers start: 3 outliers final: 0 residues processed: 1951 average time/residue: 0.2349 time to fit residues: 726.8939 Evaluate side-chains 1579 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1579 time to evaluate : 1.439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 402 optimal weight: 6.9990 chunk 222 optimal weight: 0.0770 chunk 5 optimal weight: 9.9990 chunk 277 optimal weight: 10.0000 chunk 223 optimal weight: 4.9990 chunk 270 optimal weight: 2.9990 chunk 82 optimal weight: 10.0000 chunk 220 optimal weight: 10.0000 chunk 378 optimal weight: 8.9990 chunk 148 optimal weight: 10.0000 chunk 227 optimal weight: 2.9990 overall best weight: 3.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 98 ASN Aa 228 ASN Aa 256 GLN Ab 159 ASN Ab 199 HIS Ac 175 ASN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 199 HIS ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 114 GLN Aj 159 ASN Aj 228 ASN ** Ak 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 177 GLN Ao 199 HIS Ap 98 ASN ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 159 ASN Aq 175 ASN Ar 128 GLN Ar 159 ASN Ar 175 ASN Ar 256 GLN ** At 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** At 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Au 114 GLN Au 132 ASN ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 228 ASN ** Aw 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aw 199 HIS Ax 126 GLN ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.091385 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.073266 restraints weight = 103788.702| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.075810 restraints weight = 67581.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.077693 restraints weight = 49695.136| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.079081 restraints weight = 39423.683| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3150 r_free = 0.3150 target = 0.080136 restraints weight = 32989.629| |-----------------------------------------------------------------------------| r_work (final): 0.3140 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8329 moved from start: 0.8550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 36240 Z= 0.188 Angle : 0.673 8.382 48984 Z= 0.349 Chirality : 0.040 0.161 5064 Planarity : 0.005 0.046 6456 Dihedral : 4.895 24.172 4776 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 0.18 % Allowed : 3.36 % Favored : 96.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.71 (0.12), residues: 4224 helix: -0.32 (0.11), residues: 2280 sheet: -1.35 (0.31), residues: 240 loop : -2.20 (0.14), residues: 1704 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARGAs 133 TYR 0.029 0.002 TYRAo 240 PHE 0.026 0.002 PHEAw 180 TRP 0.033 0.002 TRPAj 169 HIS 0.009 0.002 HISAn 106 Details of bonding type rmsd covalent geometry : bond 0.00417 (36240) covalent geometry : angle 0.67328 (48984) hydrogen bonds : bond 0.03443 ( 1392) hydrogen bonds : angle 4.78813 ( 4104) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1910 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1903 time to evaluate : 1.615 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: Aa 111 LYS cc_start: 0.9578 (mttt) cc_final: 0.9105 (mtmm) REVERT: Aa 113 ASP cc_start: 0.8526 (t70) cc_final: 0.7790 (t70) REVERT: Aa 125 THR cc_start: 0.9029 (p) cc_final: 0.8749 (t) REVERT: Aa 136 LYS cc_start: 0.9118 (ttpp) cc_final: 0.8699 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8855 (mt0) cc_final: 0.7800 (tp40) REVERT: Aa 179 GLU cc_start: 0.6936 (tm-30) cc_final: 0.6467 (tm-30) REVERT: Aa 192 THR cc_start: 0.8787 (t) cc_final: 0.8179 (p) REVERT: Aa 195 GLN cc_start: 0.9285 (mt0) cc_final: 0.8709 (mt0) REVERT: Aa 197 MET cc_start: 0.8229 (tpt) cc_final: 0.8011 (tpp) REVERT: Aa 202 ASP cc_start: 0.6778 (m-30) cc_final: 0.6557 (m-30) REVERT: Aa 225 ARG cc_start: 0.8835 (mmt-90) cc_final: 0.8318 (tpp-160) REVERT: Aa 232 LEU cc_start: 0.9477 (mt) cc_final: 0.9071 (mt) REVERT: Aa 241 GLU cc_start: 0.8841 (tt0) cc_final: 0.8530 (tm-30) REVERT: Aa 242 ILE cc_start: 0.9349 (mp) cc_final: 0.9119 (mp) REVERT: Ab 111 LYS cc_start: 0.9386 (mttt) cc_final: 0.8953 (mtmm) REVERT: Ab 113 ASP cc_start: 0.8977 (t70) cc_final: 0.8769 (t70) REVERT: Ab 127 PHE cc_start: 0.9298 (t80) cc_final: 0.8824 (t80) REVERT: Ab 133 ARG cc_start: 0.9057 (mmm-85) cc_final: 0.8671 (mmm-85) REVERT: Ab 136 LYS cc_start: 0.8743 (ttpp) cc_final: 0.8399 (ttpp) REVERT: Ab 144 GLN cc_start: 0.8394 (mt0) cc_final: 0.7329 (tp40) REVERT: Ab 156 CYS cc_start: 0.8982 (m) cc_final: 0.8663 (t) REVERT: Ab 168 TYR cc_start: 0.8674 (m-10) cc_final: 0.8411 (m-80) REVERT: Ab 180 PHE cc_start: 0.8357 (m-80) cc_final: 0.8023 (m-80) REVERT: Ab 188 ASN cc_start: 0.8171 (m110) cc_final: 0.6975 (m110) REVERT: Ab 197 MET cc_start: 0.8381 (tpt) cc_final: 0.8075 (tpp) REVERT: Ab 218 MET cc_start: 0.9236 (tpp) cc_final: 0.8945 (tpp) REVERT: Ab 221 TYR cc_start: 0.8619 (t80) cc_final: 0.8191 (t80) REVERT: Ab 223 LEU cc_start: 0.9657 (mt) cc_final: 0.9356 (mt) REVERT: Ab 234 ARG cc_start: 0.8718 (ttt90) cc_final: 0.8124 (ptm160) REVERT: Ac 111 LYS cc_start: 0.9481 (mttt) cc_final: 0.9015 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8926 (t80) cc_final: 0.8167 (t80) REVERT: Ac 136 LYS cc_start: 0.9098 (mmtm) cc_final: 0.8822 (tmtt) REVERT: Ac 140 VAL cc_start: 0.9284 (m) cc_final: 0.9054 (m) REVERT: Ac 141 ASP cc_start: 0.9417 (p0) cc_final: 0.8869 (p0) REVERT: Ac 144 GLN cc_start: 0.8751 (mt0) cc_final: 0.7208 (tp40) REVERT: Ac 145 MET cc_start: 0.8736 (ttt) cc_final: 0.8120 (ttt) REVERT: Ac 190 LYS cc_start: 0.8867 (mppt) cc_final: 0.8598 (mmtm) REVERT: Ac 197 MET cc_start: 0.8672 (tpp) cc_final: 0.8422 (tmm) REVERT: Ac 205 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7896 (tp30) REVERT: Ac 221 TYR cc_start: 0.8359 (t80) cc_final: 0.7782 (t80) REVERT: Ad 125 THR cc_start: 0.9108 (m) cc_final: 0.8878 (t) REVERT: Ad 131 TYR cc_start: 0.8762 (t80) cc_final: 0.8153 (t80) REVERT: Ad 136 LYS cc_start: 0.9138 (tmtt) cc_final: 0.8868 (tppp) REVERT: Ad 145 MET cc_start: 0.9269 (ttm) cc_final: 0.8278 (ttt) REVERT: Ad 148 LEU cc_start: 0.9370 (pp) cc_final: 0.9116 (tp) REVERT: Ad 180 PHE cc_start: 0.8815 (m-80) cc_final: 0.8513 (m-80) REVERT: Ad 198 MET cc_start: 0.9101 (tpp) cc_final: 0.8866 (mmm) REVERT: Ad 202 ASP cc_start: 0.8059 (t0) cc_final: 0.7850 (t0) REVERT: Ad 231 SER cc_start: 0.9399 (p) cc_final: 0.8604 (p) REVERT: Ae 190 LYS cc_start: 0.9420 (mmpt) cc_final: 0.9140 (mmtm) REVERT: Ae 197 MET cc_start: 0.8424 (tpp) cc_final: 0.8120 (tpp) REVERT: Ae 198 MET cc_start: 0.9066 (tpp) cc_final: 0.8797 (tpp) REVERT: Ae 202 ASP cc_start: 0.7602 (t70) cc_final: 0.7260 (t0) REVERT: Ae 219 PRO cc_start: 0.9441 (Cg_exo) cc_final: 0.9102 (Cg_endo) REVERT: Ae 221 TYR cc_start: 0.7998 (t80) cc_final: 0.7744 (t80) REVERT: Af 83 LYS cc_start: 0.8633 (tppt) cc_final: 0.8217 (tptp) REVERT: Af 123 THR cc_start: 0.9435 (p) cc_final: 0.9198 (p) REVERT: Af 131 TYR cc_start: 0.9133 (t80) cc_final: 0.8541 (t80) REVERT: Af 136 LYS cc_start: 0.9168 (tmtt) cc_final: 0.8879 (tmtt) REVERT: Af 187 GLU cc_start: 0.8112 (mp0) cc_final: 0.7854 (mp0) REVERT: Af 226 ASN cc_start: 0.9572 (t0) cc_final: 0.9096 (t0) REVERT: Af 227 LEU cc_start: 0.9431 (tp) cc_final: 0.9220 (tp) REVERT: Ag 91 MET cc_start: 0.7607 (mmm) cc_final: 0.6355 (mmp) REVERT: Ag 111 LYS cc_start: 0.9670 (mtmt) cc_final: 0.9172 (mtmm) REVERT: Ag 123 THR cc_start: 0.9370 (p) cc_final: 0.9154 (p) REVERT: Ag 145 MET cc_start: 0.8907 (tpp) cc_final: 0.8693 (tpp) REVERT: Ag 157 ILE cc_start: 0.9324 (mt) cc_final: 0.9057 (mt) REVERT: Ag 192 THR cc_start: 0.8904 (t) cc_final: 0.8613 (m) REVERT: Ag 198 MET cc_start: 0.9179 (ttt) cc_final: 0.8652 (tpp) REVERT: Ag 218 MET cc_start: 0.9390 (tpp) cc_final: 0.8940 (tpp) REVERT: Ag 227 LEU cc_start: 0.9264 (tp) cc_final: 0.8980 (tp) REVERT: Ah 91 MET cc_start: 0.7353 (mmp) cc_final: 0.6422 (mmm) REVERT: Ah 111 LYS cc_start: 0.9532 (mttt) cc_final: 0.9192 (mtmm) REVERT: Ah 116 ASP cc_start: 0.8837 (m-30) cc_final: 0.8443 (p0) REVERT: Ah 117 ILE cc_start: 0.9179 (pt) cc_final: 0.8847 (pt) REVERT: Ah 125 THR cc_start: 0.9266 (p) cc_final: 0.8979 (t) REVERT: Ah 192 THR cc_start: 0.8833 (m) cc_final: 0.8280 (t) REVERT: Ah 195 GLN cc_start: 0.8981 (mt0) cc_final: 0.8469 (tt0) REVERT: Ah 196 CYS cc_start: 0.9082 (m) cc_final: 0.8880 (m) REVERT: Ah 202 ASP cc_start: 0.8054 (m-30) cc_final: 0.7498 (t0) REVERT: Ah 205 GLU cc_start: 0.8129 (tm-30) cc_final: 0.5258 (tm-30) REVERT: Ah 215 GLU cc_start: 0.8930 (pt0) cc_final: 0.8373 (pp20) REVERT: Ah 221 TYR cc_start: 0.8568 (t80) cc_final: 0.8196 (t80) REVERT: Ah 234 ARG cc_start: 0.8818 (ptm160) cc_final: 0.8319 (ptm-80) REVERT: Ai 111 LYS cc_start: 0.9545 (mtmt) cc_final: 0.9018 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8807 (t70) cc_final: 0.8282 (t70) REVERT: Ai 144 GLN cc_start: 0.8808 (mt0) cc_final: 0.7788 (tp40) REVERT: Ai 171 MET cc_start: 0.8479 (mmm) cc_final: 0.8279 (mmm) REVERT: Ai 192 THR cc_start: 0.8949 (m) cc_final: 0.8679 (m) REVERT: Ai 195 GLN cc_start: 0.9277 (mt0) cc_final: 0.8658 (tt0) REVERT: Ai 196 CYS cc_start: 0.9408 (m) cc_final: 0.9162 (m) REVERT: Ai 198 MET cc_start: 0.9162 (ttt) cc_final: 0.8759 (tpt) REVERT: Ai 202 ASP cc_start: 0.8480 (m-30) cc_final: 0.8063 (t0) REVERT: Ai 205 GLU cc_start: 0.8201 (tm-30) cc_final: 0.7039 (tp30) REVERT: Ai 209 GLU cc_start: 0.9057 (mm-30) cc_final: 0.7996 (mm-30) REVERT: Ai 223 LEU cc_start: 0.9687 (mm) cc_final: 0.9334 (mt) REVERT: Ai 234 ARG cc_start: 0.8868 (ptm160) cc_final: 0.8099 (ptm160) REVERT: Ai 249 ARG cc_start: 0.9109 (ptt-90) cc_final: 0.8679 (ttp-110) REVERT: Aj 108 ILE cc_start: 0.9222 (mm) cc_final: 0.8874 (mm) REVERT: Aj 111 LYS cc_start: 0.9482 (mttt) cc_final: 0.8799 (mtmm) REVERT: Aj 144 GLN cc_start: 0.8592 (mt0) cc_final: 0.7347 (tp40) REVERT: Aj 145 MET cc_start: 0.8072 (tmm) cc_final: 0.7867 (tmm) REVERT: Aj 156 CYS cc_start: 0.9117 (m) cc_final: 0.8775 (t) REVERT: Aj 192 THR cc_start: 0.8901 (p) cc_final: 0.8630 (p) REVERT: Aj 195 GLN cc_start: 0.9362 (mt0) cc_final: 0.8892 (mt0) REVERT: Aj 202 ASP cc_start: 0.8498 (m-30) cc_final: 0.8110 (t0) REVERT: Aj 205 GLU cc_start: 0.7876 (tp30) cc_final: 0.6460 (tp30) REVERT: Aj 209 GLU cc_start: 0.9065 (mm-30) cc_final: 0.8599 (mm-30) REVERT: Aj 232 LEU cc_start: 0.9529 (mt) cc_final: 0.9196 (mm) REVERT: Aj 234 ARG cc_start: 0.8926 (ptm160) cc_final: 0.8398 (ptm160) REVERT: Aj 235 TYR cc_start: 0.8809 (m-10) cc_final: 0.8264 (m-10) REVERT: Aj 240 TYR cc_start: 0.8995 (t80) cc_final: 0.8377 (t80) REVERT: Ak 95 MET cc_start: 0.9125 (tpp) cc_final: 0.8772 (tpp) REVERT: Ak 111 LYS cc_start: 0.9504 (mttt) cc_final: 0.9009 (mtmm) REVERT: Ak 144 GLN cc_start: 0.8374 (mt0) cc_final: 0.7728 (tp-100) REVERT: Ak 149 MET cc_start: 0.9546 (ttt) cc_final: 0.9195 (tpp) REVERT: Ak 156 CYS cc_start: 0.9192 (m) cc_final: 0.8544 (t) REVERT: Ak 168 TYR cc_start: 0.8805 (m-80) cc_final: 0.8578 (m-80) REVERT: Ak 171 MET cc_start: 0.8564 (mmm) cc_final: 0.8285 (mmm) REVERT: Ak 173 ASP cc_start: 0.8582 (p0) cc_final: 0.8264 (m-30) REVERT: Ak 195 GLN cc_start: 0.9191 (mt0) cc_final: 0.8732 (tt0) REVERT: Ak 198 MET cc_start: 0.9023 (tpt) cc_final: 0.8660 (mmm) REVERT: Ak 205 GLU cc_start: 0.7275 (tm-30) cc_final: 0.4570 (tp30) REVERT: Ak 209 GLU cc_start: 0.8348 (pt0) cc_final: 0.6865 (pt0) REVERT: Ak 234 ARG cc_start: 0.8963 (ptm-80) cc_final: 0.8522 (ptm160) REVERT: Al 95 MET cc_start: 0.9072 (mtp) cc_final: 0.8551 (mtt) REVERT: Al 149 MET cc_start: 0.9445 (ttm) cc_final: 0.8943 (mmm) REVERT: Al 195 GLN cc_start: 0.8986 (mt0) cc_final: 0.8539 (tt0) REVERT: Al 198 MET cc_start: 0.9088 (tpp) cc_final: 0.8707 (mmm) REVERT: Al 202 ASP cc_start: 0.8075 (t0) cc_final: 0.7758 (t0) REVERT: Al 205 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7126 (tp30) REVERT: Al 221 TYR cc_start: 0.8178 (t80) cc_final: 0.7940 (t80) REVERT: Al 223 LEU cc_start: 0.9484 (mp) cc_final: 0.9089 (mp) REVERT: Al 235 TYR cc_start: 0.8937 (m-10) cc_final: 0.8472 (m-10) REVERT: Al 241 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8254 (tm-30) REVERT: Am 113 ASP cc_start: 0.8638 (t0) cc_final: 0.8297 (t70) REVERT: Am 136 LYS cc_start: 0.9277 (tppp) cc_final: 0.8842 (tmtt) REVERT: Am 161 THR cc_start: 0.8135 (p) cc_final: 0.7810 (p) REVERT: Am 183 LYS cc_start: 0.8832 (ttmm) cc_final: 0.7795 (ttmm) REVERT: Am 190 LYS cc_start: 0.9342 (mmpt) cc_final: 0.9085 (mmtm) REVERT: Am 198 MET cc_start: 0.9012 (tpp) cc_final: 0.8699 (tpp) REVERT: Am 202 ASP cc_start: 0.7926 (t70) cc_final: 0.7460 (t0) REVERT: Am 205 GLU cc_start: 0.8784 (tp30) cc_final: 0.7830 (tp30) REVERT: Am 209 GLU cc_start: 0.8666 (pt0) cc_final: 0.8341 (pt0) REVERT: Am 221 TYR cc_start: 0.8003 (t80) cc_final: 0.7588 (t80) REVERT: Am 231 SER cc_start: 0.9146 (p) cc_final: 0.8668 (p) REVERT: An 85 LYS cc_start: 0.7390 (tptt) cc_final: 0.7077 (tptt) REVERT: An 157 ILE cc_start: 0.9025 (mt) cc_final: 0.8782 (mt) REVERT: An 161 THR cc_start: 0.7756 (p) cc_final: 0.7293 (p) REVERT: An 183 LYS cc_start: 0.9171 (ttmm) cc_final: 0.7984 (ttmm) REVERT: An 202 ASP cc_start: 0.7925 (t70) cc_final: 0.7421 (t0) REVERT: An 205 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7690 (tm-30) REVERT: An 229 ASP cc_start: 0.8788 (t0) cc_final: 0.8490 (t0) REVERT: Ao 123 THR cc_start: 0.9430 (p) cc_final: 0.9190 (p) REVERT: Ao 131 TYR cc_start: 0.9158 (t80) cc_final: 0.8444 (t80) REVERT: Ao 145 MET cc_start: 0.8660 (tpt) cc_final: 0.7888 (tpt) REVERT: Ao 153 MET cc_start: 0.9150 (ttt) cc_final: 0.8798 (tmm) REVERT: Ao 157 ILE cc_start: 0.9041 (mt) cc_final: 0.8658 (mt) REVERT: Ao 180 PHE cc_start: 0.8356 (m-80) cc_final: 0.8096 (m-80) REVERT: Ao 187 GLU cc_start: 0.8246 (mp0) cc_final: 0.7909 (mp0) REVERT: Ao 192 THR cc_start: 0.9078 (m) cc_final: 0.8873 (t) REVERT: Ao 221 TYR cc_start: 0.7956 (t80) cc_final: 0.7739 (t80) REVERT: Ao 241 GLU cc_start: 0.7978 (tt0) cc_final: 0.7351 (tm-30) REVERT: Ap 91 MET cc_start: 0.7508 (mmp) cc_final: 0.6922 (mmm) REVERT: Ap 157 ILE cc_start: 0.9226 (mt) cc_final: 0.9012 (mt) REVERT: Ap 180 PHE cc_start: 0.8377 (m-80) cc_final: 0.8162 (m-10) REVERT: Ap 192 THR cc_start: 0.9023 (m) cc_final: 0.8795 (m) REVERT: Ap 198 MET cc_start: 0.9041 (mmm) cc_final: 0.8625 (mmm) REVERT: Ap 205 GLU cc_start: 0.8104 (tm-30) cc_final: 0.6803 (tm-30) REVERT: Ap 227 LEU cc_start: 0.9419 (tp) cc_final: 0.9123 (tp) REVERT: Ap 234 ARG cc_start: 0.8834 (ptm160) cc_final: 0.8132 (ptm-80) REVERT: Ap 241 GLU cc_start: 0.8835 (tt0) cc_final: 0.7925 (tm-30) REVERT: Ap 242 ILE cc_start: 0.9138 (mp) cc_final: 0.8883 (mp) REVERT: Aq 91 MET cc_start: 0.6722 (pmm) cc_final: 0.6372 (pmm) REVERT: Aq 111 LYS cc_start: 0.9436 (mttt) cc_final: 0.8969 (mtmm) REVERT: Aq 131 TYR cc_start: 0.9186 (t80) cc_final: 0.8964 (t80) REVERT: Aq 136 LYS cc_start: 0.9182 (ttpp) cc_final: 0.8792 (tmtt) REVERT: Aq 143 GLU cc_start: 0.8996 (tp30) cc_final: 0.8728 (mm-30) REVERT: Aq 145 MET cc_start: 0.8650 (tpt) cc_final: 0.8288 (tpt) REVERT: Aq 170 THR cc_start: 0.8400 (t) cc_final: 0.8124 (m) REVERT: Aq 180 PHE cc_start: 0.7707 (m-80) cc_final: 0.7470 (m-80) REVERT: Aq 183 LYS cc_start: 0.9493 (tppp) cc_final: 0.9148 (tppp) REVERT: Aq 202 ASP cc_start: 0.8278 (m-30) cc_final: 0.7732 (t0) REVERT: Ar 107 LEU cc_start: 0.9026 (tt) cc_final: 0.8771 (tp) REVERT: Ar 108 ILE cc_start: 0.9180 (mm) cc_final: 0.8913 (mm) REVERT: Ar 111 LYS cc_start: 0.9532 (mttt) cc_final: 0.9115 (mtmm) REVERT: Ar 113 ASP cc_start: 0.8251 (t70) cc_final: 0.7580 (t70) REVERT: Ar 116 ASP cc_start: 0.8434 (m-30) cc_final: 0.8128 (m-30) REVERT: Ar 127 PHE cc_start: 0.9128 (t80) cc_final: 0.8828 (t80) REVERT: Ar 144 GLN cc_start: 0.8948 (mt0) cc_final: 0.7486 (tp40) REVERT: Ar 145 MET cc_start: 0.8015 (tmm) cc_final: 0.7704 (tmm) REVERT: Ar 157 ILE cc_start: 0.9460 (mt) cc_final: 0.9221 (mt) REVERT: Ar 182 LEU cc_start: 0.8887 (tt) cc_final: 0.8626 (tt) REVERT: Ar 188 ASN cc_start: 0.8009 (m-40) cc_final: 0.7268 (m-40) REVERT: Ar 195 GLN cc_start: 0.9132 (mt0) cc_final: 0.8656 (tt0) REVERT: Ar 196 CYS cc_start: 0.9240 (m) cc_final: 0.8718 (t) REVERT: Ar 202 ASP cc_start: 0.8132 (m-30) cc_final: 0.7543 (t0) REVERT: Ar 205 GLU cc_start: 0.7917 (tm-30) cc_final: 0.5846 (tp30) REVERT: Ar 221 TYR cc_start: 0.8921 (t80) cc_final: 0.8415 (t80) REVERT: Ar 225 ARG cc_start: 0.8762 (mmt-90) cc_final: 0.7964 (ttt180) REVERT: Ar 232 LEU cc_start: 0.9580 (mt) cc_final: 0.9189 (mt) REVERT: Ar 234 ARG cc_start: 0.8761 (ptm160) cc_final: 0.8368 (ptm160) REVERT: Ar 235 TYR cc_start: 0.8735 (m-10) cc_final: 0.8183 (m-10) REVERT: As 95 MET cc_start: 0.8827 (mtp) cc_final: 0.8538 (mtm) REVERT: As 111 LYS cc_start: 0.9493 (mttt) cc_final: 0.8984 (mtmm) REVERT: As 144 GLN cc_start: 0.8707 (mt0) cc_final: 0.7400 (tp40) REVERT: As 145 MET cc_start: 0.8566 (ttm) cc_final: 0.8213 (ttm) REVERT: As 156 CYS cc_start: 0.9215 (m) cc_final: 0.8588 (t) REVERT: As 179 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7305 (tm-30) REVERT: As 180 PHE cc_start: 0.8111 (m-80) cc_final: 0.7895 (m-80) REVERT: As 195 GLN cc_start: 0.9231 (mt0) cc_final: 0.8699 (tt0) REVERT: As 202 ASP cc_start: 0.8130 (m-30) cc_final: 0.7766 (t70) REVERT: As 214 ASP cc_start: 0.9374 (m-30) cc_final: 0.8920 (m-30) REVERT: As 218 MET cc_start: 0.9098 (tpp) cc_final: 0.8846 (tpp) REVERT: As 221 TYR cc_start: 0.8773 (t80) cc_final: 0.8260 (t80) REVERT: As 225 ARG cc_start: 0.8523 (mmt90) cc_final: 0.7895 (mtm180) REVERT: As 232 LEU cc_start: 0.9637 (mm) cc_final: 0.9412 (mm) REVERT: As 235 TYR cc_start: 0.8945 (m-80) cc_final: 0.8546 (m-10) REVERT: As 240 TYR cc_start: 0.9129 (t80) cc_final: 0.8884 (t80) REVERT: At 85 LYS cc_start: 0.7087 (tptt) cc_final: 0.6462 (tptt) REVERT: At 91 MET cc_start: 0.8067 (pmm) cc_final: 0.7831 (pmm) REVERT: At 111 LYS cc_start: 0.9483 (mttt) cc_final: 0.8888 (mtmm) REVERT: At 113 ASP cc_start: 0.8090 (p0) cc_final: 0.7073 (p0) REVERT: At 131 TYR cc_start: 0.8790 (t80) cc_final: 0.7722 (t80) REVERT: At 145 MET cc_start: 0.8285 (ttt) cc_final: 0.8005 (ttt) REVERT: At 149 MET cc_start: 0.9584 (ttt) cc_final: 0.9352 (tpt) REVERT: At 156 CYS cc_start: 0.9123 (m) cc_final: 0.8467 (t) REVERT: At 188 ASN cc_start: 0.8910 (m-40) cc_final: 0.7906 (m-40) REVERT: At 205 GLU cc_start: 0.8416 (tp30) cc_final: 0.6195 (tp30) REVERT: At 218 MET cc_start: 0.9183 (tpp) cc_final: 0.8971 (tpp) REVERT: At 221 TYR cc_start: 0.8592 (t80) cc_final: 0.8152 (t80) REVERT: At 232 LEU cc_start: 0.9680 (mm) cc_final: 0.9416 (mm) REVERT: At 235 TYR cc_start: 0.9017 (m-80) cc_final: 0.8521 (m-10) REVERT: Au 95 MET cc_start: 0.9016 (mtp) cc_final: 0.8555 (mtm) REVERT: Au 111 LYS cc_start: 0.9524 (mttt) cc_final: 0.9073 (mtmm) REVERT: Au 113 ASP cc_start: 0.8511 (t70) cc_final: 0.8247 (t70) REVERT: Au 136 LYS cc_start: 0.9178 (tmtt) cc_final: 0.8912 (tppp) REVERT: Au 147 ILE cc_start: 0.9218 (mm) cc_final: 0.8956 (tt) REVERT: Au 149 MET cc_start: 0.9526 (ttt) cc_final: 0.9242 (tpp) REVERT: Au 198 MET cc_start: 0.9048 (tpp) cc_final: 0.8799 (tpp) REVERT: Au 202 ASP cc_start: 0.8227 (t0) cc_final: 0.7857 (t0) REVERT: Au 205 GLU cc_start: 0.7735 (tm-30) cc_final: 0.5185 (tm-30) REVERT: Au 209 GLU cc_start: 0.8628 (pt0) cc_final: 0.7765 (pt0) REVERT: Au 214 ASP cc_start: 0.9057 (m-30) cc_final: 0.8825 (t70) REVERT: Au 240 TYR cc_start: 0.9126 (t80) cc_final: 0.8677 (t80) REVERT: Av 95 MET cc_start: 0.9021 (mtp) cc_final: 0.8749 (mmm) REVERT: Av 131 TYR cc_start: 0.8941 (t80) cc_final: 0.8442 (t80) REVERT: Av 145 MET cc_start: 0.8567 (ttt) cc_final: 0.8112 (ttt) REVERT: Av 149 MET cc_start: 0.9145 (ttt) cc_final: 0.8791 (mmm) REVERT: Av 161 THR cc_start: 0.8182 (p) cc_final: 0.7468 (p) REVERT: Av 198 MET cc_start: 0.8891 (tpp) cc_final: 0.8331 (tpp) REVERT: Av 202 ASP cc_start: 0.7960 (t0) cc_final: 0.7547 (t0) REVERT: Av 209 GLU cc_start: 0.8155 (pt0) cc_final: 0.7701 (pt0) REVERT: Av 221 TYR cc_start: 0.7670 (t80) cc_final: 0.7398 (t80) REVERT: Av 238 ASP cc_start: 0.8650 (t70) cc_final: 0.8283 (t70) REVERT: Aw 117 ILE cc_start: 0.9413 (pt) cc_final: 0.9110 (pt) REVERT: Aw 202 ASP cc_start: 0.7754 (t0) cc_final: 0.7413 (t0) REVERT: Aw 215 GLU cc_start: 0.8734 (pt0) cc_final: 0.8232 (pp20) REVERT: Ax 198 MET cc_start: 0.8904 (tpt) cc_final: 0.8670 (tpp) REVERT: Ax 205 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8234 (tm-30) REVERT: Ax 215 GLU cc_start: 0.8771 (pt0) cc_final: 0.8291 (pp20) REVERT: Ax 221 TYR cc_start: 0.8148 (t80) cc_final: 0.7854 (t80) outliers start: 7 outliers final: 0 residues processed: 1906 average time/residue: 0.2486 time to fit residues: 746.5760 Evaluate side-chains 1567 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1567 time to evaluate : 1.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 378 optimal weight: 9.9990 chunk 362 optimal weight: 9.9990 chunk 368 optimal weight: 0.9990 chunk 71 optimal weight: 0.6980 chunk 315 optimal weight: 8.9990 chunk 255 optimal weight: 10.0000 chunk 237 optimal weight: 0.8980 chunk 28 optimal weight: 3.9990 chunk 94 optimal weight: 2.9990 chunk 132 optimal weight: 3.9990 chunk 149 optimal weight: 1.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Aa 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aa 256 GLN ** Ab 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 132 ASN Ag 228 ASN ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 159 ASN Aj 256 GLN ** Ak 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ao 132 ASN Ao 175 ASN ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 175 ASN ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 98 ASN ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN Ar 256 GLN As 175 ASN ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 126 GLN ** At 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 126 GLN ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.095086 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.077091 restraints weight = 103259.747| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.079908 restraints weight = 64477.972| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3186 r_free = 0.3186 target = 0.081976 restraints weight = 45987.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.083481 restraints weight = 35589.973| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.084582 restraints weight = 29175.336| |-----------------------------------------------------------------------------| r_work (final): 0.3207 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8219 moved from start: 0.8999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 36240 Z= 0.128 Angle : 0.658 7.443 48984 Z= 0.333 Chirality : 0.040 0.138 5064 Planarity : 0.004 0.044 6456 Dihedral : 4.626 23.353 4776 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.08 % Allowed : 1.50 % Favored : 98.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.13 (0.13), residues: 4224 helix: 0.13 (0.12), residues: 2016 sheet: -1.03 (0.29), residues: 288 loop : -1.64 (0.14), residues: 1920 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARGAj 249 TYR 0.027 0.002 TYRAn 221 PHE 0.022 0.002 PHEAo 79 TRP 0.032 0.002 TRPAj 169 HIS 0.007 0.001 HISAw 106 Details of bonding type rmsd covalent geometry : bond 0.00296 (36240) covalent geometry : angle 0.65822 (48984) hydrogen bonds : bond 0.03202 ( 1392) hydrogen bonds : angle 4.69221 ( 4104) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1885 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1882 time to evaluate : 1.612 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: Aa 111 LYS cc_start: 0.9594 (mttt) cc_final: 0.9052 (mtmm) REVERT: Aa 113 ASP cc_start: 0.8594 (t70) cc_final: 0.7835 (t70) REVERT: Aa 116 ASP cc_start: 0.9059 (m-30) cc_final: 0.8845 (m-30) REVERT: Aa 125 THR cc_start: 0.9035 (p) cc_final: 0.8820 (t) REVERT: Aa 136 LYS cc_start: 0.9100 (ttpp) cc_final: 0.8694 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8888 (mt0) cc_final: 0.7814 (tp40) REVERT: Aa 145 MET cc_start: 0.8573 (tmm) cc_final: 0.8346 (tmm) REVERT: Aa 179 GLU cc_start: 0.7174 (tm-30) cc_final: 0.6498 (tm-30) REVERT: Aa 192 THR cc_start: 0.8605 (t) cc_final: 0.8340 (p) REVERT: Aa 195 GLN cc_start: 0.9174 (mt0) cc_final: 0.8770 (tt0) REVERT: Aa 197 MET cc_start: 0.8552 (tpt) cc_final: 0.8062 (tpp) REVERT: Aa 205 GLU cc_start: 0.7981 (tm-30) cc_final: 0.6936 (tm-30) REVERT: Aa 225 ARG cc_start: 0.8792 (mmt-90) cc_final: 0.7720 (ttt180) REVERT: Aa 229 ASP cc_start: 0.9108 (t0) cc_final: 0.8804 (t0) REVERT: Aa 232 LEU cc_start: 0.9480 (mt) cc_final: 0.9093 (mt) REVERT: Aa 234 ARG cc_start: 0.9170 (ptm160) cc_final: 0.8646 (ptm160) REVERT: Aa 241 GLU cc_start: 0.8943 (tt0) cc_final: 0.8538 (tm-30) REVERT: Aa 242 ILE cc_start: 0.9323 (mp) cc_final: 0.9089 (mp) REVERT: Ab 91 MET cc_start: 0.7416 (ppp) cc_final: 0.7197 (ppp) REVERT: Ab 110 TYR cc_start: 0.8230 (t80) cc_final: 0.7927 (t80) REVERT: Ab 113 ASP cc_start: 0.9088 (t70) cc_final: 0.8704 (t70) REVERT: Ab 127 PHE cc_start: 0.9313 (t80) cc_final: 0.8901 (t80) REVERT: Ab 144 GLN cc_start: 0.8459 (mt0) cc_final: 0.7338 (tp40) REVERT: Ab 156 CYS cc_start: 0.8991 (m) cc_final: 0.8619 (t) REVERT: Ab 169 TRP cc_start: 0.8664 (p-90) cc_final: 0.7554 (p-90) REVERT: Ab 190 LYS cc_start: 0.9382 (mmpt) cc_final: 0.9148 (mmtm) REVERT: Ab 197 MET cc_start: 0.8632 (tpt) cc_final: 0.7963 (tpp) REVERT: Ab 202 ASP cc_start: 0.8191 (t70) cc_final: 0.7624 (t70) REVERT: Ab 218 MET cc_start: 0.9191 (tpp) cc_final: 0.8918 (tpp) REVERT: Ab 221 TYR cc_start: 0.8485 (t80) cc_final: 0.8111 (t80) REVERT: Ab 223 LEU cc_start: 0.9557 (mt) cc_final: 0.9356 (mt) REVERT: Ab 241 GLU cc_start: 0.8153 (tm-30) cc_final: 0.7864 (tm-30) REVERT: Ac 111 LYS cc_start: 0.9466 (mttt) cc_final: 0.8972 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8999 (t80) cc_final: 0.8270 (t80) REVERT: Ac 136 LYS cc_start: 0.9139 (mmtm) cc_final: 0.8868 (tmtt) REVERT: Ac 140 VAL cc_start: 0.9329 (m) cc_final: 0.9086 (m) REVERT: Ac 141 ASP cc_start: 0.9448 (p0) cc_final: 0.8941 (p0) REVERT: Ac 144 GLN cc_start: 0.8809 (mt0) cc_final: 0.7340 (tp40) REVERT: Ac 145 MET cc_start: 0.8893 (ttt) cc_final: 0.8294 (ttt) REVERT: Ac 190 LYS cc_start: 0.8943 (mppt) cc_final: 0.8594 (mmtm) REVERT: Ac 197 MET cc_start: 0.8815 (tpp) cc_final: 0.8402 (tmm) REVERT: Ac 198 MET cc_start: 0.8818 (tpt) cc_final: 0.8528 (mmm) REVERT: Ac 202 ASP cc_start: 0.8229 (p0) cc_final: 0.6642 (p0) REVERT: Ac 205 GLU cc_start: 0.8661 (tp30) cc_final: 0.7890 (tp30) REVERT: Ac 221 TYR cc_start: 0.8190 (t80) cc_final: 0.7710 (t80) REVERT: Ac 237 PHE cc_start: 0.8918 (p90) cc_final: 0.8702 (p90) REVERT: Ad 113 ASP cc_start: 0.8412 (t70) cc_final: 0.7823 (t70) REVERT: Ad 125 THR cc_start: 0.9056 (m) cc_final: 0.8843 (t) REVERT: Ad 131 TYR cc_start: 0.8918 (t80) cc_final: 0.8485 (t80) REVERT: Ad 136 LYS cc_start: 0.9119 (tmtt) cc_final: 0.8841 (tppp) REVERT: Ad 145 MET cc_start: 0.9396 (ttm) cc_final: 0.8577 (ttt) REVERT: Ad 148 LEU cc_start: 0.9321 (pp) cc_final: 0.9077 (tp) REVERT: Ad 180 PHE cc_start: 0.8844 (m-80) cc_final: 0.8601 (m-80) REVERT: Ad 197 MET cc_start: 0.8879 (tpp) cc_final: 0.8267 (tpp) REVERT: Ad 202 ASP cc_start: 0.8015 (t0) cc_final: 0.7719 (t0) REVERT: Ad 205 GLU cc_start: 0.8373 (tp30) cc_final: 0.7562 (tp30) REVERT: Ad 227 LEU cc_start: 0.9379 (tp) cc_final: 0.9154 (tp) REVERT: Ad 229 ASP cc_start: 0.9044 (t0) cc_final: 0.8776 (t0) REVERT: Ad 231 SER cc_start: 0.9132 (p) cc_final: 0.8794 (p) REVERT: Ad 240 TYR cc_start: 0.9079 (t80) cc_final: 0.8798 (t80) REVERT: Ae 102 LEU cc_start: 0.8778 (mm) cc_final: 0.8570 (mt) REVERT: Ae 131 TYR cc_start: 0.8883 (t80) cc_final: 0.8245 (t80) REVERT: Ae 145 MET cc_start: 0.8948 (ttt) cc_final: 0.8236 (ttt) REVERT: Ae 197 MET cc_start: 0.8649 (tpp) cc_final: 0.8310 (tpp) REVERT: Ae 198 MET cc_start: 0.9007 (tpp) cc_final: 0.8736 (tpp) REVERT: Ae 219 PRO cc_start: 0.9316 (Cg_exo) cc_final: 0.9110 (Cg_endo) REVERT: Ae 229 ASP cc_start: 0.8973 (t0) cc_final: 0.8653 (t0) REVERT: Af 83 LYS cc_start: 0.8654 (tppt) cc_final: 0.8168 (tptp) REVERT: Af 136 LYS cc_start: 0.9082 (tmtt) cc_final: 0.8757 (tmtt) REVERT: Af 149 MET cc_start: 0.9259 (tpp) cc_final: 0.9050 (tpt) REVERT: Af 183 LYS cc_start: 0.8342 (mmmm) cc_final: 0.7838 (mmmm) REVERT: Af 187 GLU cc_start: 0.8032 (mp0) cc_final: 0.7315 (mp0) REVERT: Af 197 MET cc_start: 0.8703 (tpt) cc_final: 0.8480 (tpp) REVERT: Af 215 GLU cc_start: 0.8745 (pt0) cc_final: 0.8280 (pp20) REVERT: Af 226 ASN cc_start: 0.9578 (t0) cc_final: 0.9339 (m110) REVERT: Af 234 ARG cc_start: 0.8610 (ttt90) cc_final: 0.8140 (ptm-80) REVERT: Ag 111 LYS cc_start: 0.9675 (mtmt) cc_final: 0.9135 (mtmm) REVERT: Ag 157 ILE cc_start: 0.9172 (mt) cc_final: 0.8904 (mt) REVERT: Ag 180 PHE cc_start: 0.8713 (m-80) cc_final: 0.8480 (m-80) REVERT: Ag 192 THR cc_start: 0.8847 (t) cc_final: 0.8529 (t) REVERT: Ag 198 MET cc_start: 0.9230 (ttt) cc_final: 0.8862 (tpp) REVERT: Ag 202 ASP cc_start: 0.7937 (t0) cc_final: 0.7146 (t0) REVERT: Ag 205 GLU cc_start: 0.8641 (tm-30) cc_final: 0.5530 (tp30) REVERT: Ag 218 MET cc_start: 0.9343 (tpp) cc_final: 0.9006 (tpp) REVERT: Ag 227 LEU cc_start: 0.9343 (tp) cc_final: 0.9076 (tp) REVERT: Ag 234 ARG cc_start: 0.9005 (ptm160) cc_final: 0.8145 (ptm160) REVERT: Ah 91 MET cc_start: 0.7468 (mmp) cc_final: 0.6479 (mmm) REVERT: Ah 111 LYS cc_start: 0.9554 (mttt) cc_final: 0.9196 (mtmm) REVERT: Ah 116 ASP cc_start: 0.8865 (m-30) cc_final: 0.8332 (p0) REVERT: Ah 117 ILE cc_start: 0.9163 (pt) cc_final: 0.8895 (pt) REVERT: Ah 125 THR cc_start: 0.9243 (p) cc_final: 0.8988 (t) REVERT: Ah 145 MET cc_start: 0.9161 (tpp) cc_final: 0.8949 (tpt) REVERT: Ah 192 THR cc_start: 0.8736 (m) cc_final: 0.8494 (t) REVERT: Ah 195 GLN cc_start: 0.8861 (mt0) cc_final: 0.8579 (tp40) REVERT: Ah 202 ASP cc_start: 0.8043 (m-30) cc_final: 0.7587 (t0) REVERT: Ah 205 GLU cc_start: 0.8282 (tm-30) cc_final: 0.7947 (tm-30) REVERT: Ah 209 GLU cc_start: 0.9168 (mm-30) cc_final: 0.8961 (mm-30) REVERT: Ah 221 TYR cc_start: 0.8404 (t80) cc_final: 0.8160 (t80) REVERT: Ah 241 GLU cc_start: 0.8599 (tt0) cc_final: 0.7561 (tm-30) REVERT: Ai 111 LYS cc_start: 0.9521 (mtmt) cc_final: 0.9002 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8843 (t70) cc_final: 0.8246 (t70) REVERT: Ai 144 GLN cc_start: 0.8798 (mt0) cc_final: 0.7730 (tp40) REVERT: Ai 145 MET cc_start: 0.8469 (ttt) cc_final: 0.8247 (ttt) REVERT: Ai 168 TYR cc_start: 0.8687 (m-80) cc_final: 0.8221 (m-80) REVERT: Ai 192 THR cc_start: 0.8882 (m) cc_final: 0.8588 (m) REVERT: Ai 195 GLN cc_start: 0.9195 (mt0) cc_final: 0.8529 (tt0) REVERT: Ai 202 ASP cc_start: 0.8465 (m-30) cc_final: 0.7907 (t0) REVERT: Ai 215 GLU cc_start: 0.8843 (pt0) cc_final: 0.8453 (pp20) REVERT: Aj 111 LYS cc_start: 0.9474 (mtmt) cc_final: 0.8787 (mtmm) REVERT: Aj 144 GLN cc_start: 0.8692 (mt0) cc_final: 0.7521 (tp-100) REVERT: Aj 156 CYS cc_start: 0.9041 (m) cc_final: 0.8788 (t) REVERT: Aj 168 TYR cc_start: 0.8705 (m-80) cc_final: 0.8357 (m-80) REVERT: Aj 169 TRP cc_start: 0.8589 (p-90) cc_final: 0.7947 (p-90) REVERT: Aj 180 PHE cc_start: 0.8463 (m-80) cc_final: 0.7716 (m-10) REVERT: Aj 195 GLN cc_start: 0.9214 (mt0) cc_final: 0.8747 (tt0) REVERT: Aj 232 LEU cc_start: 0.9519 (mt) cc_final: 0.9317 (mt) REVERT: Aj 235 TYR cc_start: 0.8844 (m-10) cc_final: 0.8324 (m-10) REVERT: Aj 240 TYR cc_start: 0.8932 (t80) cc_final: 0.8458 (t80) REVERT: Ak 113 ASP cc_start: 0.9180 (t70) cc_final: 0.8765 (t70) REVERT: Ak 141 ASP cc_start: 0.9418 (p0) cc_final: 0.9129 (p0) REVERT: Ak 144 GLN cc_start: 0.8436 (mt0) cc_final: 0.7763 (tp-100) REVERT: Ak 156 CYS cc_start: 0.9187 (m) cc_final: 0.8716 (t) REVERT: Ak 161 THR cc_start: 0.8544 (p) cc_final: 0.8328 (p) REVERT: Ak 171 MET cc_start: 0.8477 (mmm) cc_final: 0.8047 (mmm) REVERT: Ak 175 ASN cc_start: 0.9111 (m110) cc_final: 0.8890 (m110) REVERT: Ak 198 MET cc_start: 0.8533 (tpt) cc_final: 0.8274 (tpt) REVERT: Ak 205 GLU cc_start: 0.7438 (tm-30) cc_final: 0.7042 (tp30) REVERT: Ak 234 ARG cc_start: 0.8913 (ptm-80) cc_final: 0.8539 (ptp90) REVERT: Ak 244 SER cc_start: 0.9048 (p) cc_final: 0.8837 (p) REVERT: Al 95 MET cc_start: 0.9030 (mtp) cc_final: 0.8821 (mmm) REVERT: Al 99 LYS cc_start: 0.9580 (mtmt) cc_final: 0.9333 (mtpt) REVERT: Al 127 PHE cc_start: 0.9048 (t80) cc_final: 0.8570 (t80) REVERT: Al 136 LYS cc_start: 0.9214 (tppp) cc_final: 0.8756 (tmtt) REVERT: Al 145 MET cc_start: 0.9307 (ttm) cc_final: 0.8790 (ttt) REVERT: Al 197 MET cc_start: 0.8628 (tpp) cc_final: 0.8184 (tpp) REVERT: Al 198 MET cc_start: 0.9165 (tpp) cc_final: 0.8643 (tpp) REVERT: Al 202 ASP cc_start: 0.8029 (t0) cc_final: 0.7728 (t70) REVERT: Al 205 GLU cc_start: 0.8137 (tm-30) cc_final: 0.7396 (tp30) REVERT: Al 221 TYR cc_start: 0.7866 (t80) cc_final: 0.7623 (t80) REVERT: Al 235 TYR cc_start: 0.8936 (m-10) cc_final: 0.8438 (m-80) REVERT: Al 241 GLU cc_start: 0.8424 (tm-30) cc_final: 0.8090 (tm-30) REVERT: Am 113 ASP cc_start: 0.8681 (t0) cc_final: 0.8301 (t70) REVERT: Am 116 ASP cc_start: 0.8563 (m-30) cc_final: 0.8293 (m-30) REVERT: Am 136 LYS cc_start: 0.9214 (tppp) cc_final: 0.8844 (tmtt) REVERT: Am 183 LYS cc_start: 0.8532 (ttmm) cc_final: 0.7838 (ttmm) REVERT: Am 190 LYS cc_start: 0.9347 (mmpt) cc_final: 0.9029 (mmtm) REVERT: Am 198 MET cc_start: 0.9058 (tpp) cc_final: 0.8405 (tmm) REVERT: Am 202 ASP cc_start: 0.7772 (t70) cc_final: 0.7289 (t0) REVERT: Am 205 GLU cc_start: 0.8929 (tp30) cc_final: 0.7008 (tp30) REVERT: Am 209 GLU cc_start: 0.8805 (pt0) cc_final: 0.7892 (pt0) REVERT: Am 221 TYR cc_start: 0.7765 (t80) cc_final: 0.7494 (t80) REVERT: Am 229 ASP cc_start: 0.8946 (t70) cc_final: 0.8514 (t70) REVERT: Am 234 ARG cc_start: 0.9122 (ptm-80) cc_final: 0.8260 (ptp-170) REVERT: An 136 LYS cc_start: 0.9055 (tmtt) cc_final: 0.8829 (tmtt) REVERT: An 145 MET cc_start: 0.9123 (tpt) cc_final: 0.8529 (tmm) REVERT: An 183 LYS cc_start: 0.8834 (ttmm) cc_final: 0.7894 (ttmm) REVERT: An 202 ASP cc_start: 0.7773 (t70) cc_final: 0.7402 (t0) REVERT: An 209 GLU cc_start: 0.7310 (mp0) cc_final: 0.6840 (mp0) REVERT: An 229 ASP cc_start: 0.8887 (t0) cc_final: 0.8614 (t0) REVERT: An 240 TYR cc_start: 0.8958 (t80) cc_final: 0.8539 (t80) REVERT: Ao 128 GLN cc_start: 0.9154 (mt0) cc_final: 0.8868 (tp40) REVERT: Ao 153 MET cc_start: 0.9093 (ttt) cc_final: 0.8589 (tmm) REVERT: Ao 157 ILE cc_start: 0.9029 (mt) cc_final: 0.8535 (mt) REVERT: Ao 173 ASP cc_start: 0.8027 (p0) cc_final: 0.7775 (p0) REVERT: Ao 180 PHE cc_start: 0.8659 (m-80) cc_final: 0.8285 (m-80) REVERT: Ao 192 THR cc_start: 0.9026 (m) cc_final: 0.8785 (t) REVERT: Ao 198 MET cc_start: 0.8554 (tpt) cc_final: 0.8229 (mmm) REVERT: Ao 205 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8340 (tm-30) REVERT: Ao 221 TYR cc_start: 0.7803 (t80) cc_final: 0.7576 (t80) REVERT: Ao 229 ASP cc_start: 0.9005 (t70) cc_final: 0.8768 (t0) REVERT: Ao 234 ARG cc_start: 0.8590 (ttt90) cc_final: 0.8013 (ptm-80) REVERT: Ao 241 GLU cc_start: 0.7812 (tt0) cc_final: 0.7341 (tm-30) REVERT: Ap 144 GLN cc_start: 0.9036 (mt0) cc_final: 0.8217 (tp40) REVERT: Ap 192 THR cc_start: 0.8981 (m) cc_final: 0.8710 (m) REVERT: Ap 197 MET cc_start: 0.8687 (tpt) cc_final: 0.8229 (tpp) REVERT: Ap 227 LEU cc_start: 0.9452 (tp) cc_final: 0.9203 (tp) REVERT: Ap 241 GLU cc_start: 0.8761 (tt0) cc_final: 0.7944 (tm-30) REVERT: Aq 111 LYS cc_start: 0.9462 (mttt) cc_final: 0.8952 (mtmm) REVERT: Aq 131 TYR cc_start: 0.9234 (t80) cc_final: 0.8919 (t80) REVERT: Aq 136 LYS cc_start: 0.9121 (ttpp) cc_final: 0.8725 (tmtt) REVERT: Aq 144 GLN cc_start: 0.8947 (mt0) cc_final: 0.8666 (mt0) REVERT: Aq 145 MET cc_start: 0.8919 (tpt) cc_final: 0.8511 (tpt) REVERT: Aq 180 PHE cc_start: 0.7871 (m-80) cc_final: 0.7520 (m-80) REVERT: Aq 183 LYS cc_start: 0.9444 (tppp) cc_final: 0.9116 (tppp) REVERT: Aq 195 GLN cc_start: 0.9052 (mt0) cc_final: 0.8599 (tp40) REVERT: Aq 197 MET cc_start: 0.8347 (tpp) cc_final: 0.7976 (tpp) REVERT: Aq 202 ASP cc_start: 0.8126 (m-30) cc_final: 0.7672 (t0) REVERT: Aq 218 MET cc_start: 0.9212 (tpp) cc_final: 0.8936 (tpp) REVERT: Aq 241 GLU cc_start: 0.8745 (tt0) cc_final: 0.8195 (tm-30) REVERT: Ar 91 MET cc_start: 0.6312 (pmm) cc_final: 0.5791 (pmm) REVERT: Ar 111 LYS cc_start: 0.9550 (mttt) cc_final: 0.8986 (mtmm) REVERT: Ar 113 ASP cc_start: 0.8219 (t70) cc_final: 0.7581 (t70) REVERT: Ar 116 ASP cc_start: 0.8489 (m-30) cc_final: 0.8206 (m-30) REVERT: Ar 144 GLN cc_start: 0.9012 (mt0) cc_final: 0.7487 (tp40) REVERT: Ar 169 TRP cc_start: 0.8107 (p-90) cc_final: 0.7677 (p-90) REVERT: Ar 179 GLU cc_start: 0.7369 (tm-30) cc_final: 0.7123 (tp30) REVERT: Ar 183 LYS cc_start: 0.9432 (tppp) cc_final: 0.9016 (tppp) REVERT: Ar 192 THR cc_start: 0.8705 (t) cc_final: 0.7961 (p) REVERT: Ar 195 GLN cc_start: 0.8916 (mt0) cc_final: 0.8466 (tt0) REVERT: Ar 196 CYS cc_start: 0.9159 (m) cc_final: 0.8926 (m) REVERT: Ar 198 MET cc_start: 0.9195 (ttt) cc_final: 0.8814 (tpt) REVERT: Ar 202 ASP cc_start: 0.8091 (m-30) cc_final: 0.7198 (t0) REVERT: Ar 205 GLU cc_start: 0.8024 (tm-30) cc_final: 0.6296 (tp30) REVERT: Ar 225 ARG cc_start: 0.8745 (mmt-90) cc_final: 0.7973 (ttt180) REVERT: Ar 232 LEU cc_start: 0.9552 (mt) cc_final: 0.9292 (mt) REVERT: Ar 234 ARG cc_start: 0.8804 (ptm160) cc_final: 0.8204 (ptm-80) REVERT: Ar 235 TYR cc_start: 0.8605 (m-10) cc_final: 0.7296 (m-10) REVERT: Ar 241 GLU cc_start: 0.8858 (tt0) cc_final: 0.8269 (tm-30) REVERT: Ar 242 ILE cc_start: 0.9317 (mp) cc_final: 0.8922 (mp) REVERT: As 95 MET cc_start: 0.8948 (mtp) cc_final: 0.8640 (mtm) REVERT: As 111 LYS cc_start: 0.9453 (mttt) cc_final: 0.8900 (mtmm) REVERT: As 144 GLN cc_start: 0.8812 (mt0) cc_final: 0.7251 (tp-100) REVERT: As 156 CYS cc_start: 0.9160 (m) cc_final: 0.8621 (t) REVERT: As 195 GLN cc_start: 0.9049 (mt0) cc_final: 0.8584 (tt0) REVERT: As 202 ASP cc_start: 0.8054 (m-30) cc_final: 0.7641 (t70) REVERT: As 205 GLU cc_start: 0.8566 (tp30) cc_final: 0.8257 (tp30) REVERT: As 218 MET cc_start: 0.9044 (tpp) cc_final: 0.8819 (tpp) REVERT: As 221 TYR cc_start: 0.8622 (t80) cc_final: 0.8067 (t80) REVERT: As 225 ARG cc_start: 0.8534 (mmt90) cc_final: 0.7765 (mtm180) REVERT: As 232 LEU cc_start: 0.9704 (mm) cc_final: 0.9495 (mm) REVERT: As 240 TYR cc_start: 0.9183 (t80) cc_final: 0.8652 (t80) REVERT: As 241 GLU cc_start: 0.8391 (tm-30) cc_final: 0.8089 (tm-30) REVERT: As 251 ARG cc_start: 0.9036 (mtt90) cc_final: 0.8815 (mtm-85) REVERT: At 91 MET cc_start: 0.8187 (pmm) cc_final: 0.7918 (pmm) REVERT: At 95 MET cc_start: 0.9121 (tpp) cc_final: 0.8905 (tpp) REVERT: At 111 LYS cc_start: 0.9454 (mttt) cc_final: 0.8860 (mtmm) REVERT: At 131 TYR cc_start: 0.8893 (t80) cc_final: 0.7975 (t80) REVERT: At 145 MET cc_start: 0.8415 (ttt) cc_final: 0.8066 (ttt) REVERT: At 156 CYS cc_start: 0.9166 (m) cc_final: 0.8544 (t) REVERT: At 180 PHE cc_start: 0.8465 (m-80) cc_final: 0.7858 (m-80) REVERT: At 205 GLU cc_start: 0.8478 (tp30) cc_final: 0.7881 (tp30) REVERT: At 215 GLU cc_start: 0.8762 (pt0) cc_final: 0.8552 (pp20) REVERT: At 218 MET cc_start: 0.9186 (tpp) cc_final: 0.8864 (tpp) REVERT: At 221 TYR cc_start: 0.8455 (t80) cc_final: 0.8169 (t80) REVERT: Au 95 MET cc_start: 0.9002 (mtp) cc_final: 0.8570 (mtm) REVERT: Au 111 LYS cc_start: 0.9475 (mttt) cc_final: 0.9012 (mtmm) REVERT: Au 136 LYS cc_start: 0.9098 (tmtt) cc_final: 0.8731 (tppp) REVERT: Au 147 ILE cc_start: 0.9207 (mm) cc_final: 0.8940 (tt) REVERT: Au 161 THR cc_start: 0.8153 (p) cc_final: 0.7687 (p) REVERT: Au 177 GLN cc_start: 0.8244 (pt0) cc_final: 0.7955 (pt0) REVERT: Au 190 LYS cc_start: 0.9472 (mmpt) cc_final: 0.9257 (mmmt) REVERT: Au 193 LEU cc_start: 0.9070 (tt) cc_final: 0.8841 (tt) REVERT: Au 198 MET cc_start: 0.9033 (tpp) cc_final: 0.8778 (tpp) REVERT: Au 202 ASP cc_start: 0.8282 (t0) cc_final: 0.7740 (t0) REVERT: Au 205 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7362 (tm-30) REVERT: Au 215 GLU cc_start: 0.8649 (pt0) cc_final: 0.8434 (pp20) REVERT: Av 111 LYS cc_start: 0.9300 (ptpp) cc_final: 0.8741 (mtmm) REVERT: Av 116 ASP cc_start: 0.8913 (m-30) cc_final: 0.8581 (m-30) REVERT: Av 149 MET cc_start: 0.9020 (ttt) cc_final: 0.8815 (tpt) REVERT: Av 161 THR cc_start: 0.8394 (p) cc_final: 0.8117 (p) REVERT: Av 198 MET cc_start: 0.8895 (tpp) cc_final: 0.8315 (tpp) REVERT: Av 205 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7839 (tp30) REVERT: Av 221 TYR cc_start: 0.7571 (t80) cc_final: 0.7295 (t80) REVERT: Av 227 LEU cc_start: 0.9378 (tp) cc_final: 0.9104 (tp) REVERT: Av 229 ASP cc_start: 0.8872 (t0) cc_final: 0.8472 (t0) REVERT: Av 238 ASP cc_start: 0.8446 (t70) cc_final: 0.8050 (t70) REVERT: Aw 131 TYR cc_start: 0.9084 (t80) cc_final: 0.8484 (t80) REVERT: Aw 145 MET cc_start: 0.8658 (ttt) cc_final: 0.8141 (ttt) REVERT: Aw 180 PHE cc_start: 0.9004 (m-10) cc_final: 0.8738 (m-10) REVERT: Aw 197 MET cc_start: 0.8883 (tpp) cc_final: 0.8637 (tpp) REVERT: Aw 198 MET cc_start: 0.8651 (mmm) cc_final: 0.8424 (mmm) REVERT: Aw 215 GLU cc_start: 0.8502 (pt0) cc_final: 0.8153 (pp20) REVERT: Aw 229 ASP cc_start: 0.8954 (t0) cc_final: 0.8648 (t0) REVERT: Ax 107 LEU cc_start: 0.8790 (tp) cc_final: 0.8491 (mm) REVERT: Ax 176 ASN cc_start: 0.8948 (m110) cc_final: 0.8570 (m110) REVERT: Ax 192 THR cc_start: 0.8979 (m) cc_final: 0.8704 (t) REVERT: Ax 202 ASP cc_start: 0.8132 (t0) cc_final: 0.7626 (t0) REVERT: Ax 205 GLU cc_start: 0.8661 (tm-30) cc_final: 0.7916 (tm-30) REVERT: Ax 215 GLU cc_start: 0.8590 (pt0) cc_final: 0.8079 (pp20) REVERT: Ax 218 MET cc_start: 0.8957 (tmm) cc_final: 0.8706 (tmm) REVERT: Ax 234 ARG cc_start: 0.8826 (ttt180) cc_final: 0.8448 (ttm-80) REVERT: Ax 241 GLU cc_start: 0.8881 (mt-10) cc_final: 0.8199 (mt-10) REVERT: Ax 249 ARG cc_start: 0.9325 (ptt180) cc_final: 0.9102 (ttp-110) outliers start: 3 outliers final: 0 residues processed: 1885 average time/residue: 0.2475 time to fit residues: 735.5777 Evaluate side-chains 1583 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1583 time to evaluate : 1.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 110 optimal weight: 8.9990 chunk 289 optimal weight: 10.0000 chunk 218 optimal weight: 7.9990 chunk 106 optimal weight: 2.9990 chunk 215 optimal weight: 9.9990 chunk 284 optimal weight: 9.9990 chunk 186 optimal weight: 9.9990 chunk 105 optimal weight: 0.9990 chunk 217 optimal weight: 0.0370 chunk 82 optimal weight: 8.9990 chunk 374 optimal weight: 10.0000 overall best weight: 4.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 114 GLN Aa 132 ASN Aa 256 GLN ** Ab 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 256 GLN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 175 ASN ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 159 ASN ** Aj 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 256 GLN Ak 159 ASN ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 132 ASN ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 132 ASN Aq 159 ASN ** Aq 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN ** Ar 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 228 ASN Ar 256 GLN As 114 GLN ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 159 ASN ** At 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.089840 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2989 r_free = 0.2989 target = 0.071636 restraints weight = 103175.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.074232 restraints weight = 65604.166| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 21)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.076128 restraints weight = 47699.496| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3104 r_free = 0.3104 target = 0.077515 restraints weight = 37642.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.078570 restraints weight = 31425.223| |-----------------------------------------------------------------------------| r_work (final): 0.3080 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.9485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 36240 Z= 0.211 Angle : 0.723 9.619 48984 Z= 0.374 Chirality : 0.042 0.296 5064 Planarity : 0.005 0.044 6456 Dihedral : 4.992 23.684 4776 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 13.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 0.08 % Allowed : 1.50 % Favored : 98.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.23 (0.13), residues: 4224 helix: -0.18 (0.11), residues: 2160 sheet: None (None), residues: 0 loop : -1.48 (0.14), residues: 2064 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARGAo 249 TYR 0.041 0.003 TYRAf 221 PHE 0.065 0.003 PHEAt 129 TRP 0.042 0.003 TRPAs 169 HIS 0.010 0.002 HISAr 106 Details of bonding type rmsd covalent geometry : bond 0.00464 (36240) covalent geometry : angle 0.72309 (48984) hydrogen bonds : bond 0.03544 ( 1392) hydrogen bonds : angle 4.90312 ( 4104) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1834 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1831 time to evaluate : 1.679 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: Aa 111 LYS cc_start: 0.9633 (mttt) cc_final: 0.9174 (mtmm) REVERT: Aa 116 ASP cc_start: 0.9051 (m-30) cc_final: 0.8711 (p0) REVERT: Aa 117 ILE cc_start: 0.9488 (tp) cc_final: 0.9245 (tp) REVERT: Aa 136 LYS cc_start: 0.9158 (ttpp) cc_final: 0.8747 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8911 (mt0) cc_final: 0.7768 (tp40) REVERT: Aa 195 GLN cc_start: 0.9203 (mt0) cc_final: 0.8712 (mt0) REVERT: Aa 229 ASP cc_start: 0.9180 (t0) cc_final: 0.8871 (t0) REVERT: Aa 232 LEU cc_start: 0.9501 (mt) cc_final: 0.9120 (mt) REVERT: Aa 241 GLU cc_start: 0.8888 (tt0) cc_final: 0.8399 (tm-30) REVERT: Aa 242 ILE cc_start: 0.9427 (mp) cc_final: 0.9079 (mp) REVERT: Ab 144 GLN cc_start: 0.8489 (mt0) cc_final: 0.7519 (tp40) REVERT: Ab 149 MET cc_start: 0.9515 (ttm) cc_final: 0.9297 (tpt) REVERT: Ab 156 CYS cc_start: 0.9018 (m) cc_final: 0.8735 (t) REVERT: Ab 190 LYS cc_start: 0.9430 (mmpt) cc_final: 0.9127 (mmtm) REVERT: Ab 197 MET cc_start: 0.8753 (tpt) cc_final: 0.8296 (tpp) REVERT: Ab 198 MET cc_start: 0.9153 (ttt) cc_final: 0.8846 (tpt) REVERT: Ab 202 ASP cc_start: 0.8332 (t70) cc_final: 0.7840 (t0) REVERT: Ab 207 TYR cc_start: 0.8769 (t80) cc_final: 0.8490 (t80) REVERT: Ab 218 MET cc_start: 0.9297 (tpp) cc_final: 0.8979 (tpp) REVERT: Ab 221 TYR cc_start: 0.8660 (t80) cc_final: 0.8281 (t80) REVERT: Ac 111 LYS cc_start: 0.9496 (mttt) cc_final: 0.9001 (mtmm) REVERT: Ac 113 ASP cc_start: 0.8824 (t70) cc_final: 0.8536 (t70) REVERT: Ac 131 TYR cc_start: 0.9002 (t80) cc_final: 0.8309 (t80) REVERT: Ac 136 LYS cc_start: 0.9099 (mmtm) cc_final: 0.8840 (tmtt) REVERT: Ac 141 ASP cc_start: 0.9466 (p0) cc_final: 0.8880 (p0) REVERT: Ac 144 GLN cc_start: 0.8891 (mt0) cc_final: 0.7425 (tp40) REVERT: Ac 145 MET cc_start: 0.8848 (ttt) cc_final: 0.8356 (ttt) REVERT: Ac 182 LEU cc_start: 0.8887 (tt) cc_final: 0.8663 (tt) REVERT: Ac 190 LYS cc_start: 0.8960 (mppt) cc_final: 0.8687 (mmtm) REVERT: Ac 197 MET cc_start: 0.8802 (tpp) cc_final: 0.8534 (tpp) REVERT: Ac 205 GLU cc_start: 0.8554 (tp30) cc_final: 0.7251 (tp30) REVERT: Ac 209 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8492 (tp30) REVERT: Ac 221 TYR cc_start: 0.8309 (t80) cc_final: 0.7768 (t80) REVERT: Ac 229 ASP cc_start: 0.9177 (t70) cc_final: 0.8794 (t0) REVERT: Ac 234 ARG cc_start: 0.9017 (ptm-80) cc_final: 0.8740 (ptm160) REVERT: Ac 240 TYR cc_start: 0.9185 (t80) cc_final: 0.8733 (t80) REVERT: Ad 95 MET cc_start: 0.9101 (ttm) cc_final: 0.8872 (mmm) REVERT: Ad 99 LYS cc_start: 0.9582 (mtmt) cc_final: 0.9326 (mtpt) REVERT: Ad 145 MET cc_start: 0.9006 (ttt) cc_final: 0.8168 (ttt) REVERT: Ad 180 PHE cc_start: 0.8987 (m-80) cc_final: 0.8764 (m-80) REVERT: Ad 197 MET cc_start: 0.8907 (tpp) cc_final: 0.8511 (tpp) REVERT: Ad 198 MET cc_start: 0.8845 (mmm) cc_final: 0.8623 (mmm) REVERT: Ad 202 ASP cc_start: 0.8173 (t0) cc_final: 0.7825 (t0) REVERT: Ad 229 ASP cc_start: 0.9139 (t0) cc_final: 0.8901 (t0) REVERT: Ae 131 TYR cc_start: 0.8818 (t80) cc_final: 0.7788 (t80) REVERT: Ae 145 MET cc_start: 0.8775 (ttt) cc_final: 0.7679 (ttt) REVERT: Ae 164 ASP cc_start: 0.8562 (p0) cc_final: 0.8354 (p0) REVERT: Ae 180 PHE cc_start: 0.8701 (m-80) cc_final: 0.7834 (m-80) REVERT: Ae 195 GLN cc_start: 0.8874 (mt0) cc_final: 0.8396 (tt0) REVERT: Ae 197 MET cc_start: 0.8763 (tpp) cc_final: 0.8268 (tpp) REVERT: Ae 198 MET cc_start: 0.9093 (tpp) cc_final: 0.8778 (tpp) REVERT: Ae 219 PRO cc_start: 0.9370 (Cg_exo) cc_final: 0.9106 (Cg_endo) REVERT: Ae 229 ASP cc_start: 0.9006 (t0) cc_final: 0.8656 (t0) REVERT: Af 131 TYR cc_start: 0.9043 (t80) cc_final: 0.8588 (t80) REVERT: Af 136 LYS cc_start: 0.9092 (tmtt) cc_final: 0.8791 (tmtt) REVERT: Af 145 MET cc_start: 0.8917 (ttt) cc_final: 0.8420 (ttt) REVERT: Af 205 GLU cc_start: 0.8749 (tm-30) cc_final: 0.8414 (tp30) REVERT: Af 234 ARG cc_start: 0.8604 (ttt90) cc_final: 0.8335 (ptm160) REVERT: Ag 111 LYS cc_start: 0.9658 (mtmt) cc_final: 0.9142 (mtmm) REVERT: Ag 123 THR cc_start: 0.9477 (p) cc_final: 0.9203 (p) REVERT: Ag 145 MET cc_start: 0.9041 (ttm) cc_final: 0.8431 (ttm) REVERT: Ag 180 PHE cc_start: 0.8780 (m-80) cc_final: 0.8489 (m-10) REVERT: Ag 190 LYS cc_start: 0.9364 (mmpt) cc_final: 0.9158 (mmmt) REVERT: Ag 192 THR cc_start: 0.9029 (t) cc_final: 0.8782 (t) REVERT: Ag 202 ASP cc_start: 0.8115 (t0) cc_final: 0.7422 (t0) REVERT: Ag 205 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8365 (tm-30) REVERT: Ag 218 MET cc_start: 0.9365 (tpp) cc_final: 0.9033 (tpp) REVERT: Ah 91 MET cc_start: 0.7564 (mmp) cc_final: 0.6004 (mmp) REVERT: Ah 108 ILE cc_start: 0.9086 (mm) cc_final: 0.8841 (mm) REVERT: Ah 111 LYS cc_start: 0.9593 (mttt) cc_final: 0.9138 (mtmm) REVERT: Ah 116 ASP cc_start: 0.8967 (m-30) cc_final: 0.8527 (p0) REVERT: Ah 117 ILE cc_start: 0.9272 (pt) cc_final: 0.8886 (pt) REVERT: Ah 144 GLN cc_start: 0.9088 (mt0) cc_final: 0.8110 (tp40) REVERT: Ah 192 THR cc_start: 0.8893 (m) cc_final: 0.8364 (t) REVERT: Ah 195 GLN cc_start: 0.9058 (mt0) cc_final: 0.8712 (tt0) REVERT: Ah 202 ASP cc_start: 0.8095 (m-30) cc_final: 0.7763 (t0) REVERT: Ah 221 TYR cc_start: 0.8569 (t80) cc_final: 0.8298 (t80) REVERT: Ah 241 GLU cc_start: 0.8746 (tt0) cc_final: 0.7662 (tm-30) REVERT: Ah 242 ILE cc_start: 0.9236 (mp) cc_final: 0.8966 (mp) REVERT: Ai 111 LYS cc_start: 0.9557 (mtmt) cc_final: 0.9103 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8751 (t70) cc_final: 0.8274 (t70) REVERT: Ai 136 LYS cc_start: 0.8638 (ttpp) cc_final: 0.8383 (ttpp) REVERT: Ai 144 GLN cc_start: 0.8799 (mt0) cc_final: 0.7752 (tp40) REVERT: Ai 195 GLN cc_start: 0.9214 (mt0) cc_final: 0.8552 (tt0) REVERT: Ai 198 MET cc_start: 0.9466 (ttt) cc_final: 0.9153 (tpp) REVERT: Ai 202 ASP cc_start: 0.8586 (m-30) cc_final: 0.8045 (t0) REVERT: Ai 205 GLU cc_start: 0.7838 (tp30) cc_final: 0.7451 (tp30) REVERT: Ai 215 GLU cc_start: 0.8802 (pt0) cc_final: 0.8449 (pp20) REVERT: Aj 111 LYS cc_start: 0.9545 (mtmt) cc_final: 0.9103 (mtmm) REVERT: Aj 113 ASP cc_start: 0.9078 (t0) cc_final: 0.8873 (t70) REVERT: Aj 144 GLN cc_start: 0.8839 (mt0) cc_final: 0.7563 (tp40) REVERT: Aj 156 CYS cc_start: 0.9056 (m) cc_final: 0.8839 (t) REVERT: Aj 180 PHE cc_start: 0.8312 (m-80) cc_final: 0.8107 (m-10) REVERT: Aj 192 THR cc_start: 0.8711 (p) cc_final: 0.8508 (p) REVERT: Aj 202 ASP cc_start: 0.8333 (m-30) cc_final: 0.7903 (m-30) REVERT: Aj 214 ASP cc_start: 0.9325 (m-30) cc_final: 0.8921 (m-30) REVERT: Aj 223 LEU cc_start: 0.9627 (mt) cc_final: 0.9397 (mt) REVERT: Aj 235 TYR cc_start: 0.8757 (m-10) cc_final: 0.8515 (m-10) REVERT: Aj 241 GLU cc_start: 0.8374 (tm-30) cc_final: 0.7996 (tm-30) REVERT: Ak 127 PHE cc_start: 0.9092 (t80) cc_final: 0.8888 (t80) REVERT: Ak 144 GLN cc_start: 0.8641 (mt0) cc_final: 0.8019 (tp-100) REVERT: Ak 147 ILE cc_start: 0.9011 (mm) cc_final: 0.8669 (tt) REVERT: Ak 156 CYS cc_start: 0.9240 (m) cc_final: 0.8766 (t) REVERT: Ak 171 MET cc_start: 0.8679 (mmm) cc_final: 0.8400 (mmm) REVERT: Ak 205 GLU cc_start: 0.7854 (tm-30) cc_final: 0.7060 (tp30) REVERT: Ak 207 TYR cc_start: 0.9014 (t80) cc_final: 0.8784 (t80) REVERT: Ak 209 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8353 (mm-30) REVERT: Ak 234 ARG cc_start: 0.8908 (ptm-80) cc_final: 0.8263 (ptp-170) REVERT: Al 99 LYS cc_start: 0.9593 (mtmt) cc_final: 0.9319 (mtpt) REVERT: Al 111 LYS cc_start: 0.9540 (mtmt) cc_final: 0.9071 (mtmm) REVERT: Al 127 PHE cc_start: 0.9275 (t80) cc_final: 0.8671 (t80) REVERT: Al 136 LYS cc_start: 0.9241 (tppp) cc_final: 0.8864 (tmtt) REVERT: Al 142 ASP cc_start: 0.9351 (t70) cc_final: 0.9136 (t0) REVERT: Al 145 MET cc_start: 0.9247 (ttm) cc_final: 0.8474 (ttt) REVERT: Al 147 ILE cc_start: 0.9358 (mm) cc_final: 0.9052 (tt) REVERT: Al 198 MET cc_start: 0.9147 (tpp) cc_final: 0.8823 (tpp) REVERT: Al 202 ASP cc_start: 0.8262 (t0) cc_final: 0.7869 (t70) REVERT: Al 205 GLU cc_start: 0.8160 (tm-30) cc_final: 0.7485 (tp30) REVERT: Al 215 GLU cc_start: 0.8653 (pt0) cc_final: 0.8443 (pp20) REVERT: Al 221 TYR cc_start: 0.8219 (t80) cc_final: 0.7923 (t80) REVERT: Al 229 ASP cc_start: 0.9146 (t70) cc_final: 0.8847 (t0) REVERT: Al 235 TYR cc_start: 0.9030 (m-10) cc_final: 0.8498 (m-10) REVERT: Al 241 GLU cc_start: 0.8417 (tm-30) cc_final: 0.8142 (tm-30) REVERT: Al 244 SER cc_start: 0.9350 (p) cc_final: 0.9125 (p) REVERT: Am 84 LEU cc_start: 0.9404 (pp) cc_final: 0.9181 (pp) REVERT: Am 113 ASP cc_start: 0.8785 (t0) cc_final: 0.8525 (t70) REVERT: Am 131 TYR cc_start: 0.9171 (t80) cc_final: 0.8797 (t80) REVERT: Am 136 LYS cc_start: 0.9198 (tppp) cc_final: 0.8912 (tmtt) REVERT: Am 141 ASP cc_start: 0.9564 (p0) cc_final: 0.8162 (p0) REVERT: Am 145 MET cc_start: 0.9144 (ttt) cc_final: 0.8860 (ttt) REVERT: Am 183 LYS cc_start: 0.8714 (ttmm) cc_final: 0.8034 (ttmt) REVERT: Am 190 LYS cc_start: 0.9427 (mmpt) cc_final: 0.9130 (mmtm) REVERT: Am 198 MET cc_start: 0.9069 (tpp) cc_final: 0.8687 (tpp) REVERT: Am 202 ASP cc_start: 0.8043 (t70) cc_final: 0.7404 (t0) REVERT: Am 205 GLU cc_start: 0.8881 (tp30) cc_final: 0.7788 (tp30) REVERT: Am 209 GLU cc_start: 0.8828 (pt0) cc_final: 0.8467 (pt0) REVERT: Am 221 TYR cc_start: 0.7942 (t80) cc_final: 0.7570 (t80) REVERT: Am 229 ASP cc_start: 0.8978 (t70) cc_final: 0.8712 (t70) REVERT: An 183 LYS cc_start: 0.8962 (ttmm) cc_final: 0.8145 (ttmm) REVERT: An 202 ASP cc_start: 0.7991 (t70) cc_final: 0.7442 (t0) REVERT: An 205 GLU cc_start: 0.7952 (tm-30) cc_final: 0.7723 (tp30) REVERT: An 209 GLU cc_start: 0.6980 (mp0) cc_final: 0.6052 (mp0) REVERT: An 221 TYR cc_start: 0.8178 (t80) cc_final: 0.7832 (t80) REVERT: An 229 ASP cc_start: 0.9021 (t0) cc_final: 0.8662 (t0) REVERT: An 240 TYR cc_start: 0.9045 (t80) cc_final: 0.8736 (t80) REVERT: Ao 84 LEU cc_start: 0.9550 (pp) cc_final: 0.9254 (pp) REVERT: Ao 128 GLN cc_start: 0.9254 (mt0) cc_final: 0.9004 (tp40) REVERT: Ao 153 MET cc_start: 0.9306 (ttt) cc_final: 0.8745 (tmm) REVERT: Ao 157 ILE cc_start: 0.9233 (mt) cc_final: 0.8803 (mt) REVERT: Ao 180 PHE cc_start: 0.8730 (m-80) cc_final: 0.8345 (m-80) REVERT: Ao 187 GLU cc_start: 0.8192 (mp0) cc_final: 0.7933 (mp0) REVERT: Ao 221 TYR cc_start: 0.8070 (t80) cc_final: 0.7768 (t80) REVERT: Ao 234 ARG cc_start: 0.8504 (ttt90) cc_final: 0.8302 (ptm160) REVERT: Ao 241 GLU cc_start: 0.7980 (tt0) cc_final: 0.7465 (tm-30) REVERT: Ap 91 MET cc_start: 0.7047 (pmm) cc_final: 0.6741 (pmm) REVERT: Ap 123 THR cc_start: 0.9271 (p) cc_final: 0.9050 (p) REVERT: Ap 131 TYR cc_start: 0.8804 (t80) cc_final: 0.8183 (t80) REVERT: Ap 136 LYS cc_start: 0.9117 (tmtt) cc_final: 0.8913 (tmtt) REVERT: Ap 144 GLN cc_start: 0.9091 (mt0) cc_final: 0.8230 (tp40) REVERT: Ap 145 MET cc_start: 0.8287 (ttt) cc_final: 0.7621 (ttt) REVERT: Ap 192 THR cc_start: 0.9074 (m) cc_final: 0.8560 (t) REVERT: Ap 205 GLU cc_start: 0.8195 (tm-30) cc_final: 0.5513 (tp30) REVERT: Ap 227 LEU cc_start: 0.9396 (tp) cc_final: 0.9157 (tp) REVERT: Ap 234 ARG cc_start: 0.8933 (ptm160) cc_final: 0.8233 (ptm160) REVERT: Ap 240 TYR cc_start: 0.8800 (t80) cc_final: 0.8446 (t80) REVERT: Ap 241 GLU cc_start: 0.8913 (tt0) cc_final: 0.7876 (tm-30) REVERT: Ap 242 ILE cc_start: 0.9238 (mp) cc_final: 0.8888 (mp) REVERT: Aq 91 MET cc_start: 0.7412 (ppp) cc_final: 0.6559 (ppp) REVERT: Aq 111 LYS cc_start: 0.9538 (mttt) cc_final: 0.9054 (mtmm) REVERT: Aq 136 LYS cc_start: 0.9141 (ttpp) cc_final: 0.8763 (tmtt) REVERT: Aq 145 MET cc_start: 0.8861 (tpt) cc_final: 0.8339 (ttt) REVERT: Aq 180 PHE cc_start: 0.7865 (m-80) cc_final: 0.7582 (m-80) REVERT: Aq 183 LYS cc_start: 0.9434 (tppp) cc_final: 0.9115 (tppp) REVERT: Aq 192 THR cc_start: 0.8923 (m) cc_final: 0.8643 (m) REVERT: Aq 195 GLN cc_start: 0.9093 (mt0) cc_final: 0.8679 (tt0) REVERT: Aq 197 MET cc_start: 0.8431 (tpp) cc_final: 0.8190 (tpp) REVERT: Aq 202 ASP cc_start: 0.8423 (m-30) cc_final: 0.7823 (t0) REVERT: Aq 218 MET cc_start: 0.9132 (tpp) cc_final: 0.8847 (tmm) REVERT: Aq 241 GLU cc_start: 0.8802 (tt0) cc_final: 0.8037 (tm-30) REVERT: Ar 91 MET cc_start: 0.6606 (pmm) cc_final: 0.6149 (pmm) REVERT: Ar 111 LYS cc_start: 0.9582 (mttt) cc_final: 0.8994 (mtmm) REVERT: Ar 113 ASP cc_start: 0.8394 (t70) cc_final: 0.7804 (t70) REVERT: Ar 116 ASP cc_start: 0.8740 (m-30) cc_final: 0.8429 (m-30) REVERT: Ar 141 ASP cc_start: 0.9398 (p0) cc_final: 0.9113 (p0) REVERT: Ar 144 GLN cc_start: 0.9023 (mt0) cc_final: 0.7580 (tp40) REVERT: Ar 169 TRP cc_start: 0.8697 (p-90) cc_final: 0.8435 (p-90) REVERT: Ar 195 GLN cc_start: 0.8994 (mt0) cc_final: 0.8587 (tt0) REVERT: Ar 197 MET cc_start: 0.8661 (mtm) cc_final: 0.8381 (mtm) REVERT: Ar 198 MET cc_start: 0.9241 (ttt) cc_final: 0.8756 (tpt) REVERT: Ar 202 ASP cc_start: 0.8188 (m-30) cc_final: 0.7334 (t0) REVERT: Ar 205 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7041 (tp30) REVERT: Ar 225 ARG cc_start: 0.8767 (mmt-90) cc_final: 0.7804 (mtm180) REVERT: Ar 232 LEU cc_start: 0.9619 (mt) cc_final: 0.9378 (mt) REVERT: Ar 234 ARG cc_start: 0.8824 (ptm160) cc_final: 0.8169 (ptm160) REVERT: As 95 MET cc_start: 0.8941 (mtp) cc_final: 0.8644 (mtm) REVERT: As 111 LYS cc_start: 0.9504 (mttt) cc_final: 0.8842 (mtmm) REVERT: As 156 CYS cc_start: 0.9112 (m) cc_final: 0.8535 (t) REVERT: As 195 GLN cc_start: 0.9109 (mt0) cc_final: 0.8605 (tt0) REVERT: As 202 ASP cc_start: 0.8135 (m-30) cc_final: 0.7646 (t70) REVERT: As 218 MET cc_start: 0.9143 (tpp) cc_final: 0.8822 (tpp) REVERT: As 223 LEU cc_start: 0.9648 (mt) cc_final: 0.9401 (mt) REVERT: As 225 ARG cc_start: 0.8655 (mmt90) cc_final: 0.8146 (ttp-170) REVERT: As 232 LEU cc_start: 0.9714 (mm) cc_final: 0.9513 (mm) REVERT: As 240 TYR cc_start: 0.9266 (t80) cc_final: 0.8769 (t80) REVERT: As 246 THR cc_start: 0.9537 (m) cc_final: 0.9218 (m) REVERT: At 85 LYS cc_start: 0.6956 (tptt) cc_final: 0.6482 (tptt) REVERT: At 111 LYS cc_start: 0.9436 (mttt) cc_final: 0.8973 (mtmm) REVERT: At 113 ASP cc_start: 0.8894 (t70) cc_final: 0.8617 (p0) REVERT: At 147 ILE cc_start: 0.9086 (mm) cc_final: 0.8712 (tt) REVERT: At 156 CYS cc_start: 0.9125 (m) cc_final: 0.8680 (t) REVERT: At 180 PHE cc_start: 0.8667 (m-80) cc_final: 0.8226 (m-10) REVERT: At 202 ASP cc_start: 0.8034 (m-30) cc_final: 0.7734 (t70) REVERT: At 205 GLU cc_start: 0.8326 (tp30) cc_final: 0.7703 (tp30) REVERT: At 209 GLU cc_start: 0.8822 (mt-10) cc_final: 0.8368 (mt-10) REVERT: At 215 GLU cc_start: 0.8763 (pt0) cc_final: 0.8528 (pp20) REVERT: At 218 MET cc_start: 0.9365 (tpp) cc_final: 0.9068 (tpt) REVERT: At 221 TYR cc_start: 0.8643 (t80) cc_final: 0.8274 (t80) REVERT: Au 95 MET cc_start: 0.9004 (mtp) cc_final: 0.8538 (mtm) REVERT: Au 108 ILE cc_start: 0.9413 (pt) cc_final: 0.9195 (pt) REVERT: Au 111 LYS cc_start: 0.9493 (mttt) cc_final: 0.8976 (mtmm) REVERT: Au 113 ASP cc_start: 0.9175 (t0) cc_final: 0.8880 (t70) REVERT: Au 147 ILE cc_start: 0.9275 (mm) cc_final: 0.8907 (tt) REVERT: Au 177 GLN cc_start: 0.8302 (pt0) cc_final: 0.7832 (pt0) REVERT: Au 190 LYS cc_start: 0.9490 (mmpt) cc_final: 0.9245 (mmmt) REVERT: Au 198 MET cc_start: 0.9097 (tpp) cc_final: 0.8841 (tpp) REVERT: Au 202 ASP cc_start: 0.8416 (t0) cc_final: 0.7981 (t0) REVERT: Au 218 MET cc_start: 0.8704 (tmm) cc_final: 0.8272 (tmm) REVERT: Au 229 ASP cc_start: 0.9209 (t70) cc_final: 0.8896 (t70) REVERT: Au 240 TYR cc_start: 0.9272 (t80) cc_final: 0.9009 (t80) REVERT: Av 95 MET cc_start: 0.9104 (mtp) cc_final: 0.8767 (mmm) REVERT: Av 131 TYR cc_start: 0.9146 (t80) cc_final: 0.8729 (t80) REVERT: Av 145 MET cc_start: 0.8870 (ttt) cc_final: 0.8404 (ttt) REVERT: Av 149 MET cc_start: 0.9102 (ttt) cc_final: 0.8875 (mmm) REVERT: Av 161 THR cc_start: 0.8598 (p) cc_final: 0.8342 (p) REVERT: Av 180 PHE cc_start: 0.8727 (m-10) cc_final: 0.8511 (m-80) REVERT: Av 198 MET cc_start: 0.8897 (tpp) cc_final: 0.8348 (tpp) REVERT: Av 202 ASP cc_start: 0.8098 (t0) cc_final: 0.7668 (t0) REVERT: Av 205 GLU cc_start: 0.8109 (tm-30) cc_final: 0.6509 (tm-30) REVERT: Av 209 GLU cc_start: 0.8651 (pt0) cc_final: 0.8147 (pt0) REVERT: Av 221 TYR cc_start: 0.7935 (t80) cc_final: 0.7527 (t80) REVERT: Av 231 SER cc_start: 0.9328 (p) cc_final: 0.9007 (p) REVERT: Av 238 ASP cc_start: 0.8577 (t70) cc_final: 0.8162 (t70) REVERT: Aw 111 LYS cc_start: 0.9603 (mtmt) cc_final: 0.9037 (mtmm) REVERT: Aw 131 TYR cc_start: 0.9026 (t80) cc_final: 0.8462 (t80) REVERT: Aw 143 GLU cc_start: 0.9105 (pp20) cc_final: 0.8840 (pp20) REVERT: Aw 145 MET cc_start: 0.8551 (ttt) cc_final: 0.8054 (ttt) REVERT: Aw 157 ILE cc_start: 0.9348 (mt) cc_final: 0.9137 (mt) REVERT: Aw 180 PHE cc_start: 0.9009 (m-10) cc_final: 0.8800 (m-10) REVERT: Aw 198 MET cc_start: 0.8862 (mmm) cc_final: 0.8590 (mmm) REVERT: Aw 202 ASP cc_start: 0.8037 (t0) cc_final: 0.7658 (t0) REVERT: Aw 215 GLU cc_start: 0.8606 (pt0) cc_final: 0.8370 (pp20) REVERT: Aw 229 ASP cc_start: 0.9138 (t0) cc_final: 0.8577 (t0) REVERT: Aw 232 LEU cc_start: 0.9683 (mt) cc_final: 0.9188 (mp) REVERT: Ax 136 LYS cc_start: 0.9167 (tmtt) cc_final: 0.8922 (tmtt) REVERT: Ax 145 MET cc_start: 0.8567 (ttt) cc_final: 0.8300 (ttt) REVERT: Ax 190 LYS cc_start: 0.9407 (mmpt) cc_final: 0.9167 (mmmt) REVERT: Ax 202 ASP cc_start: 0.8247 (t0) cc_final: 0.7718 (t0) REVERT: Ax 205 GLU cc_start: 0.8678 (tm-30) cc_final: 0.7559 (tm-30) REVERT: Ax 215 GLU cc_start: 0.8655 (pt0) cc_final: 0.8053 (pp20) REVERT: Ax 234 ARG cc_start: 0.8804 (ttt180) cc_final: 0.8300 (ttt90) outliers start: 3 outliers final: 0 residues processed: 1834 average time/residue: 0.2476 time to fit residues: 717.9413 Evaluate side-chains 1566 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1566 time to evaluate : 1.519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 133 optimal weight: 4.9990 chunk 188 optimal weight: 9.9990 chunk 79 optimal weight: 5.9990 chunk 165 optimal weight: 1.9990 chunk 215 optimal weight: 9.9990 chunk 10 optimal weight: 5.9990 chunk 302 optimal weight: 7.9990 chunk 152 optimal weight: 6.9990 chunk 404 optimal weight: 0.8980 chunk 301 optimal weight: 4.9990 chunk 386 optimal weight: 7.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 256 GLN Ab 159 ASN Ab 256 GLN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 228 ASN ** Af 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 128 GLN Ai 98 ASN Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 159 ASN ** Aj 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 256 GLN Ak 98 ASN ** Ak 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 175 ASN ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** An 132 ASN ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 228 ASN ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN ** Ar 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 256 GLN ** As 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 159 ASN ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aw 175 ASN ** Aw 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.087129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.069693 restraints weight = 98486.507| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2998 r_free = 0.2998 target = 0.072319 restraints weight = 60506.206| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.074243 restraints weight = 43015.309| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.075627 restraints weight = 33271.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.076712 restraints weight = 27435.815| |-----------------------------------------------------------------------------| r_work (final): 0.3094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.9889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 36240 Z= 0.194 Angle : 0.725 8.200 48984 Z= 0.372 Chirality : 0.042 0.215 5064 Planarity : 0.005 0.093 6456 Dihedral : 4.992 23.100 4776 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 0.03 % Allowed : 1.11 % Favored : 98.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.23 (0.13), residues: 4224 helix: -0.18 (0.11), residues: 2136 sheet: None (None), residues: 0 loop : -1.47 (0.14), residues: 2088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARGAg 249 TYR 0.034 0.002 TYRAa 221 PHE 0.024 0.002 PHEAt 129 TRP 0.029 0.003 TRPAs 169 HIS 0.011 0.002 HISAm 106 Details of bonding type rmsd covalent geometry : bond 0.00431 (36240) covalent geometry : angle 0.72546 (48984) hydrogen bonds : bond 0.03493 ( 1392) hydrogen bonds : angle 4.89534 ( 4104) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1784 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1783 time to evaluate : 1.844 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Aa 111 LYS cc_start: 0.9655 (mttt) cc_final: 0.9194 (mtmm) REVERT: Aa 115 ARG cc_start: 0.8916 (mtm-85) cc_final: 0.8540 (mtm110) REVERT: Aa 136 LYS cc_start: 0.9165 (ttpp) cc_final: 0.8781 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8966 (mt0) cc_final: 0.7670 (tp40) REVERT: Aa 145 MET cc_start: 0.8666 (tmm) cc_final: 0.8326 (tmm) REVERT: Aa 192 THR cc_start: 0.8688 (t) cc_final: 0.8354 (t) REVERT: Aa 195 GLN cc_start: 0.9129 (mt0) cc_final: 0.8573 (mt0) REVERT: Aa 205 GLU cc_start: 0.8298 (tm-30) cc_final: 0.7026 (tp30) REVERT: Aa 207 TYR cc_start: 0.8905 (t80) cc_final: 0.8652 (t80) REVERT: Aa 229 ASP cc_start: 0.9178 (t0) cc_final: 0.8806 (t0) REVERT: Aa 232 LEU cc_start: 0.9540 (mt) cc_final: 0.9152 (mt) REVERT: Aa 234 ARG cc_start: 0.9160 (ptm160) cc_final: 0.7811 (ptm160) REVERT: Aa 241 GLU cc_start: 0.8986 (tt0) cc_final: 0.8232 (tm-30) REVERT: Aa 242 ILE cc_start: 0.9447 (mp) cc_final: 0.9032 (mp) REVERT: Aa 245 ARG cc_start: 0.9079 (mpp80) cc_final: 0.8539 (mtm-85) REVERT: Ab 144 GLN cc_start: 0.8601 (mt0) cc_final: 0.7697 (tp40) REVERT: Ab 156 CYS cc_start: 0.9085 (m) cc_final: 0.8827 (t) REVERT: Ab 190 LYS cc_start: 0.9464 (mmpt) cc_final: 0.9222 (mmpt) REVERT: Ab 197 MET cc_start: 0.8878 (tpt) cc_final: 0.8410 (tpp) REVERT: Ab 202 ASP cc_start: 0.8346 (t70) cc_final: 0.7866 (t0) REVERT: Ab 207 TYR cc_start: 0.8793 (t80) cc_final: 0.8514 (t80) REVERT: Ab 218 MET cc_start: 0.9328 (tpp) cc_final: 0.9028 (tpp) REVERT: Ac 111 LYS cc_start: 0.9484 (mttt) cc_final: 0.8962 (mtmm) REVERT: Ac 131 TYR cc_start: 0.9011 (t80) cc_final: 0.8399 (t80) REVERT: Ac 136 LYS cc_start: 0.9074 (mmtm) cc_final: 0.8784 (tmtt) REVERT: Ac 144 GLN cc_start: 0.8915 (mt0) cc_final: 0.7556 (tp40) REVERT: Ac 145 MET cc_start: 0.9038 (ttt) cc_final: 0.8135 (ttt) REVERT: Ac 148 LEU cc_start: 0.9306 (pp) cc_final: 0.9045 (tp) REVERT: Ac 179 GLU cc_start: 0.8214 (tt0) cc_final: 0.7907 (tp30) REVERT: Ac 190 LYS cc_start: 0.8999 (mppt) cc_final: 0.8624 (mmtm) REVERT: Ac 197 MET cc_start: 0.8921 (tpp) cc_final: 0.8544 (tpp) REVERT: Ac 205 GLU cc_start: 0.8632 (tp30) cc_final: 0.6351 (tp30) REVERT: Ac 221 TYR cc_start: 0.8277 (t80) cc_final: 0.7827 (t80) REVERT: Ac 229 ASP cc_start: 0.9199 (t70) cc_final: 0.8971 (t0) REVERT: Ac 234 ARG cc_start: 0.9065 (ptm-80) cc_final: 0.8783 (ptm-80) REVERT: Ac 240 TYR cc_start: 0.9213 (t80) cc_final: 0.8971 (t80) REVERT: Ad 95 MET cc_start: 0.9179 (ttm) cc_final: 0.8817 (mmm) REVERT: Ad 99 LYS cc_start: 0.9599 (mtmt) cc_final: 0.9299 (mtpt) REVERT: Ad 131 TYR cc_start: 0.9048 (t80) cc_final: 0.8498 (t80) REVERT: Ad 145 MET cc_start: 0.8941 (ttt) cc_final: 0.8357 (ttt) REVERT: Ad 180 PHE cc_start: 0.8997 (m-80) cc_final: 0.8726 (m-80) REVERT: Ad 197 MET cc_start: 0.9001 (tpp) cc_final: 0.8526 (tpp) REVERT: Ad 202 ASP cc_start: 0.8169 (t0) cc_final: 0.7766 (t0) REVERT: Ad 229 ASP cc_start: 0.9180 (t0) cc_final: 0.8833 (t0) REVERT: Ae 131 TYR cc_start: 0.8888 (t80) cc_final: 0.8084 (t80) REVERT: Ae 145 MET cc_start: 0.8839 (ttt) cc_final: 0.8017 (ttt) REVERT: Ae 180 PHE cc_start: 0.8090 (m-80) cc_final: 0.7772 (m-80) REVERT: Ae 195 GLN cc_start: 0.8915 (mt0) cc_final: 0.8425 (tt0) REVERT: Ae 197 MET cc_start: 0.8794 (tpp) cc_final: 0.8276 (tpp) REVERT: Ae 198 MET cc_start: 0.9045 (tpp) cc_final: 0.8744 (tpp) REVERT: Ae 202 ASP cc_start: 0.7707 (t70) cc_final: 0.7471 (t0) REVERT: Af 99 LYS cc_start: 0.9606 (mtmt) cc_final: 0.9362 (mtmt) REVERT: Af 123 THR cc_start: 0.9479 (p) cc_final: 0.9263 (p) REVERT: Af 136 LYS cc_start: 0.9077 (tmtt) cc_final: 0.8770 (tmtt) REVERT: Af 188 ASN cc_start: 0.8968 (m110) cc_final: 0.8088 (m-40) REVERT: Af 215 GLU cc_start: 0.8711 (pt0) cc_final: 0.8368 (pp20) REVERT: Af 241 GLU cc_start: 0.8347 (tm-30) cc_final: 0.8105 (tm-30) REVERT: Ag 111 LYS cc_start: 0.9657 (mtmt) cc_final: 0.9115 (mtmm) REVERT: Ag 180 PHE cc_start: 0.8858 (m-80) cc_final: 0.8511 (m-10) REVERT: Ag 190 LYS cc_start: 0.9394 (mmpt) cc_final: 0.9117 (mmmt) REVERT: Ag 192 THR cc_start: 0.8953 (t) cc_final: 0.8707 (t) REVERT: Ag 202 ASP cc_start: 0.8180 (t0) cc_final: 0.7457 (t0) REVERT: Ag 205 GLU cc_start: 0.8795 (tm-30) cc_final: 0.8425 (tm-30) REVERT: Ag 218 MET cc_start: 0.9398 (tpp) cc_final: 0.9066 (tpp) REVERT: Ah 91 MET cc_start: 0.7482 (mmp) cc_final: 0.5815 (mmp) REVERT: Ah 111 LYS cc_start: 0.9615 (mttt) cc_final: 0.9123 (mtmm) REVERT: Ah 116 ASP cc_start: 0.9104 (m-30) cc_final: 0.8496 (p0) REVERT: Ah 117 ILE cc_start: 0.9311 (pt) cc_final: 0.8963 (pt) REVERT: Ah 125 THR cc_start: 0.9294 (p) cc_final: 0.9043 (t) REVERT: Ah 202 ASP cc_start: 0.8216 (m-30) cc_final: 0.7768 (t0) REVERT: Ah 221 TYR cc_start: 0.8587 (t80) cc_final: 0.8217 (t80) REVERT: Ah 241 GLU cc_start: 0.8907 (tt0) cc_final: 0.7586 (tm-30) REVERT: Ai 93 LEU cc_start: 0.9417 (mt) cc_final: 0.9216 (mm) REVERT: Ai 111 LYS cc_start: 0.9593 (mtmt) cc_final: 0.8941 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8780 (t70) cc_final: 0.8239 (t70) REVERT: Ai 136 LYS cc_start: 0.8677 (ttpp) cc_final: 0.8433 (ttpp) REVERT: Ai 144 GLN cc_start: 0.8797 (mt0) cc_final: 0.7770 (tp40) REVERT: Ai 180 PHE cc_start: 0.8108 (m-80) cc_final: 0.7655 (m-10) REVERT: Ai 192 THR cc_start: 0.9345 (m) cc_final: 0.9125 (t) REVERT: Ai 195 GLN cc_start: 0.9178 (mt0) cc_final: 0.8588 (tt0) REVERT: Ai 202 ASP cc_start: 0.8492 (m-30) cc_final: 0.7889 (t0) REVERT: Ai 205 GLU cc_start: 0.8121 (tp30) cc_final: 0.4824 (tp30) REVERT: Ai 215 GLU cc_start: 0.8747 (pt0) cc_final: 0.8362 (pp20) REVERT: Ai 234 ARG cc_start: 0.8954 (ptm160) cc_final: 0.8029 (ptm-80) REVERT: Ai 235 TYR cc_start: 0.8364 (m-10) cc_final: 0.7301 (m-10) REVERT: Aj 111 LYS cc_start: 0.9592 (mtmt) cc_final: 0.9146 (mtmm) REVERT: Aj 113 ASP cc_start: 0.9140 (t0) cc_final: 0.8805 (t70) REVERT: Aj 144 GLN cc_start: 0.8854 (mt0) cc_final: 0.7505 (tp40) REVERT: Aj 145 MET cc_start: 0.8576 (tmm) cc_final: 0.8284 (tmm) REVERT: Aj 180 PHE cc_start: 0.8666 (m-80) cc_final: 0.8156 (m-80) REVERT: Aj 195 GLN cc_start: 0.9191 (mt0) cc_final: 0.8682 (tt0) REVERT: Aj 202 ASP cc_start: 0.8341 (m-30) cc_final: 0.7660 (m-30) REVERT: Aj 232 LEU cc_start: 0.9626 (mt) cc_final: 0.9384 (mm) REVERT: Ak 144 GLN cc_start: 0.8615 (mt0) cc_final: 0.7946 (tp-100) REVERT: Ak 147 ILE cc_start: 0.9109 (mm) cc_final: 0.8762 (tt) REVERT: Ak 156 CYS cc_start: 0.9236 (m) cc_final: 0.8747 (t) REVERT: Ak 171 MET cc_start: 0.8551 (mmm) cc_final: 0.8285 (mmm) REVERT: Ak 192 THR cc_start: 0.9280 (m) cc_final: 0.9069 (t) REVERT: Ak 205 GLU cc_start: 0.7959 (tm-30) cc_final: 0.6940 (tp30) REVERT: Ak 234 ARG cc_start: 0.8871 (ptm-80) cc_final: 0.8394 (ptp-170) REVERT: Al 113 ASP cc_start: 0.8763 (t70) cc_final: 0.8164 (t70) REVERT: Al 136 LYS cc_start: 0.9253 (tppp) cc_final: 0.8881 (tmtt) REVERT: Al 142 ASP cc_start: 0.9383 (t70) cc_final: 0.9159 (t0) REVERT: Al 145 MET cc_start: 0.9215 (ttt) cc_final: 0.8508 (ttt) REVERT: Al 147 ILE cc_start: 0.9360 (mm) cc_final: 0.9073 (tt) REVERT: Al 148 LEU cc_start: 0.9421 (pp) cc_final: 0.8950 (tp) REVERT: Al 179 GLU cc_start: 0.7141 (tm-30) cc_final: 0.6589 (tm-30) REVERT: Al 198 MET cc_start: 0.9113 (tpp) cc_final: 0.8840 (tpp) REVERT: Al 202 ASP cc_start: 0.8362 (t0) cc_final: 0.7971 (t0) REVERT: Al 205 GLU cc_start: 0.8344 (tm-30) cc_final: 0.7611 (tp30) REVERT: Al 215 GLU cc_start: 0.8641 (pt0) cc_final: 0.8413 (pp20) REVERT: Al 221 TYR cc_start: 0.8287 (t80) cc_final: 0.8044 (t80) REVERT: Al 235 TYR cc_start: 0.9071 (m-10) cc_final: 0.8497 (m-10) REVERT: Al 240 TYR cc_start: 0.9128 (t80) cc_final: 0.8743 (t80) REVERT: Al 241 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8102 (tm-30) REVERT: Am 113 ASP cc_start: 0.8834 (t0) cc_final: 0.8568 (t70) REVERT: Am 136 LYS cc_start: 0.9183 (tppp) cc_final: 0.8850 (tmtt) REVERT: Am 190 LYS cc_start: 0.9456 (mmpt) cc_final: 0.9091 (mmtm) REVERT: Am 198 MET cc_start: 0.9092 (tpp) cc_final: 0.8714 (tpp) REVERT: Am 202 ASP cc_start: 0.8004 (t70) cc_final: 0.7351 (t0) REVERT: Am 205 GLU cc_start: 0.8884 (tp30) cc_final: 0.7902 (tp30) REVERT: Am 209 GLU cc_start: 0.8830 (pt0) cc_final: 0.8512 (pt0) REVERT: Am 221 TYR cc_start: 0.8171 (t80) cc_final: 0.7854 (t80) REVERT: Am 231 SER cc_start: 0.9615 (p) cc_final: 0.9374 (p) REVERT: An 136 LYS cc_start: 0.9021 (tmtt) cc_final: 0.8808 (tmtt) REVERT: An 145 MET cc_start: 0.9035 (ttt) cc_final: 0.8812 (ttt) REVERT: An 179 GLU cc_start: 0.8335 (pm20) cc_final: 0.8132 (pt0) REVERT: An 183 LYS cc_start: 0.8893 (ttmm) cc_final: 0.8128 (ttmm) REVERT: An 209 GLU cc_start: 0.6922 (mp0) cc_final: 0.4872 (mp0) REVERT: An 221 TYR cc_start: 0.8194 (t80) cc_final: 0.7877 (t80) REVERT: An 229 ASP cc_start: 0.8788 (t0) cc_final: 0.8403 (t0) REVERT: An 231 SER cc_start: 0.9313 (p) cc_final: 0.8719 (p) REVERT: An 232 LEU cc_start: 0.9758 (mt) cc_final: 0.9307 (mt) REVERT: An 240 TYR cc_start: 0.9070 (t80) cc_final: 0.8556 (t80) REVERT: Ao 128 GLN cc_start: 0.9238 (mt0) cc_final: 0.8959 (tp40) REVERT: Ao 153 MET cc_start: 0.9372 (ttt) cc_final: 0.8829 (tmm) REVERT: Ao 157 ILE cc_start: 0.9248 (mt) cc_final: 0.8738 (mt) REVERT: Ao 187 GLU cc_start: 0.8221 (mp0) cc_final: 0.7930 (mp0) REVERT: Ao 221 TYR cc_start: 0.8162 (t80) cc_final: 0.7838 (t80) REVERT: Ao 234 ARG cc_start: 0.8600 (ttt90) cc_final: 0.8388 (ptm160) REVERT: Ao 241 GLU cc_start: 0.7930 (tt0) cc_final: 0.7452 (tm-30) REVERT: Ap 91 MET cc_start: 0.7165 (pmm) cc_final: 0.6866 (pmm) REVERT: Ap 144 GLN cc_start: 0.9129 (mt0) cc_final: 0.8271 (tp40) REVERT: Ap 161 THR cc_start: 0.8288 (p) cc_final: 0.7937 (p) REVERT: Ap 192 THR cc_start: 0.9066 (m) cc_final: 0.8572 (t) REVERT: Ap 198 MET cc_start: 0.8839 (mmm) cc_final: 0.8508 (mmm) REVERT: Ap 205 GLU cc_start: 0.8325 (tm-30) cc_final: 0.7712 (tp30) REVERT: Ap 240 TYR cc_start: 0.9033 (t80) cc_final: 0.8517 (t80) REVERT: Ap 241 GLU cc_start: 0.8914 (tt0) cc_final: 0.7944 (tm-30) REVERT: Ap 242 ILE cc_start: 0.9248 (mp) cc_final: 0.8863 (mp) REVERT: Aq 91 MET cc_start: 0.7380 (ppp) cc_final: 0.6257 (ppp) REVERT: Aq 111 LYS cc_start: 0.9572 (mttt) cc_final: 0.8997 (mtmm) REVERT: Aq 136 LYS cc_start: 0.9130 (ttpp) cc_final: 0.8720 (tmtt) REVERT: Aq 145 MET cc_start: 0.8872 (tpt) cc_final: 0.8359 (ttt) REVERT: Aq 180 PHE cc_start: 0.8005 (m-80) cc_final: 0.7715 (m-80) REVERT: Aq 187 GLU cc_start: 0.8477 (tm-30) cc_final: 0.8160 (tm-30) REVERT: Aq 195 GLN cc_start: 0.9043 (mt0) cc_final: 0.8738 (tp40) REVERT: Aq 197 MET cc_start: 0.8588 (tpp) cc_final: 0.8294 (tpp) REVERT: Aq 198 MET cc_start: 0.9312 (ttt) cc_final: 0.8968 (tpp) REVERT: Aq 202 ASP cc_start: 0.8449 (m-30) cc_final: 0.7850 (t0) REVERT: Aq 218 MET cc_start: 0.9113 (tpp) cc_final: 0.8849 (tmm) REVERT: Aq 240 TYR cc_start: 0.8730 (t80) cc_final: 0.8439 (t80) REVERT: Aq 241 GLU cc_start: 0.9090 (tt0) cc_final: 0.8309 (tm-30) REVERT: Ar 91 MET cc_start: 0.6889 (pmm) cc_final: 0.6475 (pmm) REVERT: Ar 111 LYS cc_start: 0.9598 (mttt) cc_final: 0.8996 (mtmm) REVERT: Ar 144 GLN cc_start: 0.9058 (mt0) cc_final: 0.7683 (tp40) REVERT: Ar 183 LYS cc_start: 0.9417 (tppp) cc_final: 0.9131 (tppp) REVERT: Ar 195 GLN cc_start: 0.8978 (mt0) cc_final: 0.8511 (tt0) REVERT: Ar 198 MET cc_start: 0.9272 (ttt) cc_final: 0.8692 (tpp) REVERT: Ar 202 ASP cc_start: 0.8195 (m-30) cc_final: 0.7369 (t0) REVERT: Ar 235 TYR cc_start: 0.8752 (m-10) cc_final: 0.8325 (m-10) REVERT: Ar 241 GLU cc_start: 0.8791 (tt0) cc_final: 0.8133 (tm-30) REVERT: Ar 242 ILE cc_start: 0.9446 (mp) cc_final: 0.9060 (mp) REVERT: Ar 245 ARG cc_start: 0.9289 (mpp80) cc_final: 0.9027 (mpp80) REVERT: Ar 251 ARG cc_start: 0.9169 (mtm180) cc_final: 0.8960 (mtm-85) REVERT: As 95 MET cc_start: 0.8906 (mtp) cc_final: 0.8619 (mtm) REVERT: As 111 LYS cc_start: 0.9519 (mttt) cc_final: 0.8882 (mtmm) REVERT: As 156 CYS cc_start: 0.9146 (m) cc_final: 0.8635 (t) REVERT: As 195 GLN cc_start: 0.8877 (mt0) cc_final: 0.8276 (tt0) REVERT: As 197 MET cc_start: 0.8771 (tpp) cc_final: 0.8502 (tpp) REVERT: As 202 ASP cc_start: 0.8104 (m-30) cc_final: 0.7669 (t70) REVERT: As 218 MET cc_start: 0.9159 (tpp) cc_final: 0.8914 (tpp) REVERT: As 221 TYR cc_start: 0.8613 (t80) cc_final: 0.8110 (t80) REVERT: As 225 ARG cc_start: 0.8670 (mmt90) cc_final: 0.7817 (mtm180) REVERT: As 240 TYR cc_start: 0.9214 (t80) cc_final: 0.8790 (t80) REVERT: As 246 THR cc_start: 0.9563 (m) cc_final: 0.9327 (m) REVERT: At 85 LYS cc_start: 0.6983 (tptt) cc_final: 0.6533 (tptt) REVERT: At 113 ASP cc_start: 0.9010 (t70) cc_final: 0.8540 (p0) REVERT: At 131 TYR cc_start: 0.9067 (t80) cc_final: 0.8554 (t80) REVERT: At 145 MET cc_start: 0.8532 (ttt) cc_final: 0.8310 (ttt) REVERT: At 147 ILE cc_start: 0.9147 (mm) cc_final: 0.8819 (tt) REVERT: At 156 CYS cc_start: 0.9165 (m) cc_final: 0.8748 (t) REVERT: At 180 PHE cc_start: 0.8754 (m-80) cc_final: 0.8316 (m-10) REVERT: At 202 ASP cc_start: 0.8074 (m-30) cc_final: 0.7811 (t70) REVERT: At 207 TYR cc_start: 0.8876 (t80) cc_final: 0.8605 (t80) REVERT: At 215 GLU cc_start: 0.8652 (pt0) cc_final: 0.8350 (pp20) REVERT: At 218 MET cc_start: 0.9208 (tpp) cc_final: 0.8941 (tpt) REVERT: At 221 TYR cc_start: 0.8583 (t80) cc_final: 0.8302 (t80) REVERT: Au 95 MET cc_start: 0.9109 (mtp) cc_final: 0.8631 (mtm) REVERT: Au 108 ILE cc_start: 0.9408 (pt) cc_final: 0.9183 (pt) REVERT: Au 111 LYS cc_start: 0.9526 (mttt) cc_final: 0.8971 (mtmm) REVERT: Au 145 MET cc_start: 0.8916 (ttt) cc_final: 0.8715 (ttt) REVERT: Au 147 ILE cc_start: 0.9207 (mm) cc_final: 0.9004 (tt) REVERT: Au 198 MET cc_start: 0.9047 (tpp) cc_final: 0.8701 (tpp) REVERT: Au 202 ASP cc_start: 0.8428 (t0) cc_final: 0.7907 (t0) REVERT: Au 215 GLU cc_start: 0.8571 (pt0) cc_final: 0.8368 (pp20) REVERT: Au 218 MET cc_start: 0.8739 (tmm) cc_final: 0.8335 (tmm) REVERT: Au 229 ASP cc_start: 0.9317 (t70) cc_final: 0.9105 (t0) REVERT: Au 240 TYR cc_start: 0.9312 (t80) cc_final: 0.8997 (t80) REVERT: Av 95 MET cc_start: 0.9177 (mtp) cc_final: 0.8810 (mmm) REVERT: Av 99 LYS cc_start: 0.9508 (mtpt) cc_final: 0.9303 (mtpt) REVERT: Av 116 ASP cc_start: 0.9106 (m-30) cc_final: 0.8858 (m-30) REVERT: Av 198 MET cc_start: 0.8910 (tpp) cc_final: 0.8585 (tpp) REVERT: Av 202 ASP cc_start: 0.8139 (t0) cc_final: 0.7681 (t0) REVERT: Av 205 GLU cc_start: 0.8132 (tm-30) cc_final: 0.7465 (tp30) REVERT: Av 218 MET cc_start: 0.9331 (tpp) cc_final: 0.9129 (tpp) REVERT: Av 229 ASP cc_start: 0.9044 (t0) cc_final: 0.8693 (t0) REVERT: Aw 111 LYS cc_start: 0.9598 (mtmt) cc_final: 0.9039 (mtmm) REVERT: Aw 131 TYR cc_start: 0.9010 (t80) cc_final: 0.8630 (t80) REVERT: Aw 145 MET cc_start: 0.8488 (ttt) cc_final: 0.7970 (ttt) REVERT: Aw 180 PHE cc_start: 0.8967 (m-10) cc_final: 0.8759 (m-10) REVERT: Aw 198 MET cc_start: 0.8860 (mmm) cc_final: 0.8637 (mmm) REVERT: Aw 202 ASP cc_start: 0.7985 (t0) cc_final: 0.7592 (t0) REVERT: Aw 215 GLU cc_start: 0.8500 (pt0) cc_final: 0.8285 (pp20) REVERT: Aw 229 ASP cc_start: 0.9276 (t0) cc_final: 0.8699 (t0) REVERT: Aw 232 LEU cc_start: 0.9708 (mt) cc_final: 0.9323 (mp) REVERT: Aw 245 ARG cc_start: 0.9224 (mtm110) cc_final: 0.8736 (mtm110) REVERT: Ax 136 LYS cc_start: 0.9154 (tmtt) cc_final: 0.8915 (tmtt) REVERT: Ax 161 THR cc_start: 0.8235 (p) cc_final: 0.7836 (p) REVERT: Ax 190 LYS cc_start: 0.9459 (mmpt) cc_final: 0.9226 (mmmt) REVERT: Ax 192 THR cc_start: 0.9048 (m) cc_final: 0.8617 (t) REVERT: Ax 193 LEU cc_start: 0.9322 (tt) cc_final: 0.9039 (tt) REVERT: Ax 202 ASP cc_start: 0.8293 (t0) cc_final: 0.7795 (t0) REVERT: Ax 205 GLU cc_start: 0.8838 (tm-30) cc_final: 0.7828 (tm-30) REVERT: Ax 215 GLU cc_start: 0.8634 (pt0) cc_final: 0.7953 (pp20) REVERT: Ax 218 MET cc_start: 0.9028 (tmm) cc_final: 0.8814 (tmm) REVERT: Ax 234 ARG cc_start: 0.8887 (ttt180) cc_final: 0.8311 (ttt90) outliers start: 1 outliers final: 0 residues processed: 1784 average time/residue: 0.2514 time to fit residues: 704.9839 Evaluate side-chains 1524 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1524 time to evaluate : 1.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 308 optimal weight: 10.0000 chunk 74 optimal weight: 9.9990 chunk 66 optimal weight: 8.9990 chunk 7 optimal weight: 5.9990 chunk 143 optimal weight: 1.9990 chunk 243 optimal weight: 2.9990 chunk 300 optimal weight: 5.9990 chunk 352 optimal weight: 3.9990 chunk 329 optimal weight: 9.9990 chunk 21 optimal weight: 10.0000 chunk 389 optimal weight: 9.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 175 ASN Aa 228 ASN Ab 159 ASN Ab 256 GLN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 132 ASN ** Af 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 188 ASN ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 199 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 159 ASN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 98 ASN Aj 159 ASN ** Aj 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 256 GLN ** Ak 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 256 GLN ** Al 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 175 ASN ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 188 ASN ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 228 ASN ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN ** Ar 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** As 159 ASN ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** At 159 ASN ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 177 GLN ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.087727 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2951 r_free = 0.2951 target = 0.069901 restraints weight = 103543.779| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.3004 r_free = 0.3004 target = 0.072510 restraints weight = 65352.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.074411 restraints weight = 47210.962| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 22)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.075800 restraints weight = 37036.639| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3088 r_free = 0.3088 target = 0.076812 restraints weight = 30784.775| |-----------------------------------------------------------------------------| r_work (final): 0.3078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 1.0296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 36240 Z= 0.212 Angle : 0.762 9.365 48984 Z= 0.390 Chirality : 0.042 0.225 5064 Planarity : 0.005 0.056 6456 Dihedral : 5.186 23.035 4776 Min Nonbonded Distance : 2.339 Molprobity Statistics. All-atom Clashscore : 14.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 0.08 % Allowed : 0.70 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.46 (0.13), residues: 4224 helix: -0.40 (0.11), residues: 2160 sheet: None (None), residues: 0 loop : -1.57 (0.14), residues: 2064 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARGAp 249 TYR 0.033 0.003 TYRAj 240 PHE 0.027 0.002 PHEAc 237 TRP 0.036 0.003 TRPAa 169 HIS 0.010 0.002 HISAc 199 Details of bonding type rmsd covalent geometry : bond 0.00468 (36240) covalent geometry : angle 0.76158 (48984) hydrogen bonds : bond 0.03639 ( 1392) hydrogen bonds : angle 5.00342 ( 4104) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1751 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1748 time to evaluate : 1.637 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: Aa 92 ARG cc_start: 0.8848 (ttm-80) cc_final: 0.8614 (ttm-80) REVERT: Aa 111 LYS cc_start: 0.9664 (mttt) cc_final: 0.9209 (mtmm) REVERT: Aa 115 ARG cc_start: 0.8892 (mtm-85) cc_final: 0.8652 (mtm-85) REVERT: Aa 116 ASP cc_start: 0.9144 (m-30) cc_final: 0.8671 (p0) REVERT: Aa 117 ILE cc_start: 0.9536 (tp) cc_final: 0.9203 (tp) REVERT: Aa 136 LYS cc_start: 0.9220 (ttpp) cc_final: 0.8813 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8969 (mt0) cc_final: 0.7704 (tp40) REVERT: Aa 145 MET cc_start: 0.8627 (tmm) cc_final: 0.8396 (tmm) REVERT: Aa 192 THR cc_start: 0.8735 (t) cc_final: 0.8387 (t) REVERT: Aa 195 GLN cc_start: 0.9065 (mt0) cc_final: 0.8555 (mt0) REVERT: Aa 198 MET cc_start: 0.9216 (ttt) cc_final: 0.8912 (tpp) REVERT: Aa 205 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7158 (tp30) REVERT: Aa 221 TYR cc_start: 0.8719 (t80) cc_final: 0.8498 (t80) REVERT: Aa 229 ASP cc_start: 0.9184 (t0) cc_final: 0.8781 (t0) REVERT: Aa 232 LEU cc_start: 0.9553 (mt) cc_final: 0.9193 (mt) REVERT: Aa 234 ARG cc_start: 0.9232 (ptm160) cc_final: 0.7832 (ptm160) REVERT: Aa 241 GLU cc_start: 0.8920 (tt0) cc_final: 0.8171 (tm-30) REVERT: Aa 245 ARG cc_start: 0.9077 (mpp80) cc_final: 0.8541 (mtm-85) REVERT: Ab 83 LYS cc_start: 0.9089 (tptt) cc_final: 0.8856 (tptp) REVERT: Ab 144 GLN cc_start: 0.8548 (mt0) cc_final: 0.7565 (tp40) REVERT: Ab 161 THR cc_start: 0.9041 (p) cc_final: 0.8823 (p) REVERT: Ab 190 LYS cc_start: 0.9508 (mmpt) cc_final: 0.9203 (mmpt) REVERT: Ab 198 MET cc_start: 0.9208 (tpt) cc_final: 0.8893 (tpt) REVERT: Ab 202 ASP cc_start: 0.8293 (t70) cc_final: 0.7865 (t0) REVERT: Ab 207 TYR cc_start: 0.8940 (t80) cc_final: 0.8691 (t80) REVERT: Ab 218 MET cc_start: 0.9311 (tpp) cc_final: 0.9049 (tpp) REVERT: Ab 238 ASP cc_start: 0.8609 (t70) cc_final: 0.8267 (t70) REVERT: Ac 111 LYS cc_start: 0.9490 (mttt) cc_final: 0.9077 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8979 (t80) cc_final: 0.8669 (t80) REVERT: Ac 136 LYS cc_start: 0.9090 (mmtm) cc_final: 0.8780 (tmtt) REVERT: Ac 144 GLN cc_start: 0.8982 (mt0) cc_final: 0.7519 (tp40) REVERT: Ac 145 MET cc_start: 0.8995 (ttt) cc_final: 0.8350 (ttt) REVERT: Ac 147 ILE cc_start: 0.9204 (mm) cc_final: 0.8932 (tt) REVERT: Ac 148 LEU cc_start: 0.9331 (pp) cc_final: 0.9049 (tp) REVERT: Ac 190 LYS cc_start: 0.8990 (mppt) cc_final: 0.8640 (mmtm) REVERT: Ac 197 MET cc_start: 0.8844 (tpp) cc_final: 0.8582 (tpp) REVERT: Ac 205 GLU cc_start: 0.8749 (tp30) cc_final: 0.8030 (tp30) REVERT: Ac 221 TYR cc_start: 0.8381 (t80) cc_final: 0.7934 (t80) REVERT: Ac 238 ASP cc_start: 0.8837 (t70) cc_final: 0.8601 (t70) REVERT: Ac 240 TYR cc_start: 0.9178 (t80) cc_final: 0.8866 (t80) REVERT: Ad 95 MET cc_start: 0.9236 (ttm) cc_final: 0.8859 (mmm) REVERT: Ad 99 LYS cc_start: 0.9590 (mtmt) cc_final: 0.9308 (mtpt) REVERT: Ad 111 LYS cc_start: 0.9374 (mtmm) cc_final: 0.8873 (mppt) REVERT: Ad 131 TYR cc_start: 0.9060 (t80) cc_final: 0.8506 (t80) REVERT: Ad 145 MET cc_start: 0.8964 (ttt) cc_final: 0.8386 (ttt) REVERT: Ad 197 MET cc_start: 0.8959 (tpp) cc_final: 0.8583 (tpp) REVERT: Ad 202 ASP cc_start: 0.8181 (t0) cc_final: 0.7764 (t0) REVERT: Ad 215 GLU cc_start: 0.8639 (pt0) cc_final: 0.8376 (pp20) REVERT: Ad 229 ASP cc_start: 0.9232 (t0) cc_final: 0.8990 (t0) REVERT: Ad 240 TYR cc_start: 0.9221 (t80) cc_final: 0.8969 (t80) REVERT: Ae 131 TYR cc_start: 0.8898 (t80) cc_final: 0.8045 (t80) REVERT: Ae 145 MET cc_start: 0.8779 (ttt) cc_final: 0.7910 (ttt) REVERT: Ae 180 PHE cc_start: 0.8519 (m-80) cc_final: 0.7657 (m-80) REVERT: Ae 195 GLN cc_start: 0.9050 (mt0) cc_final: 0.8509 (tt0) REVERT: Ae 197 MET cc_start: 0.8775 (tpp) cc_final: 0.8280 (tpp) REVERT: Ae 198 MET cc_start: 0.9030 (tpp) cc_final: 0.8767 (tpp) REVERT: Ae 229 ASP cc_start: 0.9063 (t70) cc_final: 0.8698 (t0) REVERT: Af 99 LYS cc_start: 0.9624 (mtmt) cc_final: 0.9372 (mtmt) REVERT: Af 136 LYS cc_start: 0.9104 (tmtt) cc_final: 0.8793 (tmtt) REVERT: Af 197 MET cc_start: 0.8605 (tpp) cc_final: 0.8167 (tpp) REVERT: Af 241 GLU cc_start: 0.8357 (tm-30) cc_final: 0.8150 (tm-30) REVERT: Ag 111 LYS cc_start: 0.9684 (mtmt) cc_final: 0.9156 (mtmm) REVERT: Ag 145 MET cc_start: 0.9105 (ttm) cc_final: 0.8433 (ttm) REVERT: Ag 180 PHE cc_start: 0.8811 (m-80) cc_final: 0.8502 (m-10) REVERT: Ag 190 LYS cc_start: 0.9392 (mmpt) cc_final: 0.9118 (mmmt) REVERT: Ag 192 THR cc_start: 0.9042 (t) cc_final: 0.8807 (t) REVERT: Ag 195 GLN cc_start: 0.8955 (mt0) cc_final: 0.8651 (tt0) REVERT: Ag 202 ASP cc_start: 0.8266 (t0) cc_final: 0.7611 (t0) REVERT: Ag 205 GLU cc_start: 0.8789 (tm-30) cc_final: 0.8568 (tm-30) REVERT: Ag 218 MET cc_start: 0.9404 (tpp) cc_final: 0.9086 (tpp) REVERT: Ah 85 LYS cc_start: 0.7635 (tmtt) cc_final: 0.7431 (tptp) REVERT: Ah 91 MET cc_start: 0.7321 (mmp) cc_final: 0.5656 (mmp) REVERT: Ah 111 LYS cc_start: 0.9605 (mttt) cc_final: 0.9117 (mtmm) REVERT: Ah 116 ASP cc_start: 0.9103 (m-30) cc_final: 0.8522 (p0) REVERT: Ah 117 ILE cc_start: 0.9408 (pt) cc_final: 0.9065 (pt) REVERT: Ah 125 THR cc_start: 0.9294 (p) cc_final: 0.8926 (t) REVERT: Ah 144 GLN cc_start: 0.9099 (mt0) cc_final: 0.8089 (tp40) REVERT: Ah 192 THR cc_start: 0.9073 (t) cc_final: 0.8795 (t) REVERT: Ah 198 MET cc_start: 0.9190 (ttt) cc_final: 0.8302 (tmm) REVERT: Ah 202 ASP cc_start: 0.8273 (m-30) cc_final: 0.7802 (t0) REVERT: Ah 221 TYR cc_start: 0.8631 (t80) cc_final: 0.8380 (t80) REVERT: Ah 240 TYR cc_start: 0.9075 (t80) cc_final: 0.8795 (t80) REVERT: Ah 241 GLU cc_start: 0.8916 (tt0) cc_final: 0.8440 (tt0) REVERT: Ai 111 LYS cc_start: 0.9589 (mtmt) cc_final: 0.9020 (mtmm) REVERT: Ai 136 LYS cc_start: 0.8568 (ttpp) cc_final: 0.8355 (ttpp) REVERT: Ai 144 GLN cc_start: 0.8887 (mt0) cc_final: 0.7876 (tp40) REVERT: Ai 149 MET cc_start: 0.9414 (tpt) cc_final: 0.9149 (tpt) REVERT: Ai 180 PHE cc_start: 0.7925 (m-80) cc_final: 0.7405 (m-10) REVERT: Ai 195 GLN cc_start: 0.9095 (mt0) cc_final: 0.8545 (tt0) REVERT: Ai 202 ASP cc_start: 0.8341 (m-30) cc_final: 0.7917 (t0) REVERT: Ai 205 GLU cc_start: 0.8229 (tp30) cc_final: 0.6854 (tp30) REVERT: Ai 209 GLU cc_start: 0.9466 (mm-30) cc_final: 0.9200 (mm-30) REVERT: Ai 215 GLU cc_start: 0.8639 (pt0) cc_final: 0.8321 (pp20) REVERT: Ai 221 TYR cc_start: 0.8648 (t80) cc_final: 0.8310 (t80) REVERT: Ai 234 ARG cc_start: 0.8921 (ptm160) cc_final: 0.8184 (ptp-170) REVERT: Aj 111 LYS cc_start: 0.9598 (mtmt) cc_final: 0.9085 (mtmm) REVERT: Aj 113 ASP cc_start: 0.9127 (t0) cc_final: 0.8752 (t70) REVERT: Aj 144 GLN cc_start: 0.8953 (mt0) cc_final: 0.7683 (tp40) REVERT: Aj 145 MET cc_start: 0.8644 (tmm) cc_final: 0.8007 (tmm) REVERT: Aj 148 LEU cc_start: 0.9371 (pp) cc_final: 0.9032 (tp) REVERT: Aj 164 ASP cc_start: 0.8499 (t0) cc_final: 0.8283 (t0) REVERT: Aj 192 THR cc_start: 0.8752 (p) cc_final: 0.8442 (p) REVERT: Aj 195 GLN cc_start: 0.9137 (mt0) cc_final: 0.8677 (tt0) REVERT: Aj 196 CYS cc_start: 0.9091 (m) cc_final: 0.8878 (m) REVERT: Aj 198 MET cc_start: 0.8717 (tpt) cc_final: 0.8341 (tpt) REVERT: Aj 202 ASP cc_start: 0.8431 (m-30) cc_final: 0.7716 (m-30) REVERT: Aj 221 TYR cc_start: 0.8805 (t80) cc_final: 0.8597 (t80) REVERT: Aj 232 LEU cc_start: 0.9616 (mt) cc_final: 0.9406 (mm) REVERT: Ak 144 GLN cc_start: 0.8737 (mt0) cc_final: 0.8036 (tp-100) REVERT: Ak 147 ILE cc_start: 0.9185 (mm) cc_final: 0.8817 (tt) REVERT: Ak 156 CYS cc_start: 0.9248 (m) cc_final: 0.8792 (t) REVERT: Ak 171 MET cc_start: 0.8563 (mmm) cc_final: 0.8275 (mmm) REVERT: Ak 202 ASP cc_start: 0.8038 (t0) cc_final: 0.7742 (t0) REVERT: Ak 205 GLU cc_start: 0.8581 (tm-30) cc_final: 0.8141 (tp30) REVERT: Al 111 LYS cc_start: 0.9536 (mtmt) cc_final: 0.9026 (mtmm) REVERT: Al 136 LYS cc_start: 0.9265 (tppp) cc_final: 0.8903 (tmtt) REVERT: Al 145 MET cc_start: 0.9254 (ttt) cc_final: 0.8881 (ttt) REVERT: Al 147 ILE cc_start: 0.9383 (mm) cc_final: 0.9131 (tt) REVERT: Al 180 PHE cc_start: 0.8576 (m-10) cc_final: 0.8337 (m-10) REVERT: Al 197 MET cc_start: 0.8966 (tpp) cc_final: 0.8754 (tpp) REVERT: Al 198 MET cc_start: 0.9144 (tpp) cc_final: 0.8912 (tpp) REVERT: Al 202 ASP cc_start: 0.8381 (t0) cc_final: 0.8021 (t0) REVERT: Al 205 GLU cc_start: 0.8338 (tm-30) cc_final: 0.8096 (tp30) REVERT: Al 232 LEU cc_start: 0.9737 (mp) cc_final: 0.9534 (mm) REVERT: Al 235 TYR cc_start: 0.9043 (m-10) cc_final: 0.8583 (m-10) REVERT: Al 241 GLU cc_start: 0.8475 (tm-30) cc_final: 0.8204 (tm-30) REVERT: Am 113 ASP cc_start: 0.8817 (t0) cc_final: 0.8598 (t70) REVERT: Am 136 LYS cc_start: 0.9210 (tppp) cc_final: 0.8770 (tmtt) REVERT: Am 190 LYS cc_start: 0.9449 (mmpt) cc_final: 0.9105 (mmtm) REVERT: Am 196 CYS cc_start: 0.9075 (t) cc_final: 0.8832 (p) REVERT: Am 198 MET cc_start: 0.9114 (tpp) cc_final: 0.8770 (tpp) REVERT: Am 202 ASP cc_start: 0.8001 (t70) cc_final: 0.7453 (t0) REVERT: Am 221 TYR cc_start: 0.8315 (t80) cc_final: 0.8046 (t80) REVERT: Am 240 TYR cc_start: 0.9182 (t80) cc_final: 0.8953 (t80) REVERT: An 136 LYS cc_start: 0.9034 (tmtt) cc_final: 0.8829 (tmtt) REVERT: An 145 MET cc_start: 0.8994 (ttt) cc_final: 0.8594 (ttt) REVERT: An 198 MET cc_start: 0.8762 (tpt) cc_final: 0.8544 (tpt) REVERT: An 202 ASP cc_start: 0.7993 (t70) cc_final: 0.7382 (t0) REVERT: An 205 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7054 (tp30) REVERT: An 209 GLU cc_start: 0.7476 (mp0) cc_final: 0.5473 (pm20) REVERT: An 221 TYR cc_start: 0.8344 (t80) cc_final: 0.7868 (t80) REVERT: An 229 ASP cc_start: 0.9209 (t0) cc_final: 0.8589 (t0) REVERT: An 232 LEU cc_start: 0.9780 (mt) cc_final: 0.9307 (mt) REVERT: An 234 ARG cc_start: 0.9084 (ptm160) cc_final: 0.8790 (ptm160) REVERT: Ao 128 GLN cc_start: 0.9290 (mt0) cc_final: 0.8986 (tp40) REVERT: Ao 136 LYS cc_start: 0.8689 (ttpp) cc_final: 0.8455 (ttpp) REVERT: Ao 153 MET cc_start: 0.9446 (ttt) cc_final: 0.8733 (tmm) REVERT: Ao 157 ILE cc_start: 0.9258 (mt) cc_final: 0.8719 (mt) REVERT: Ao 173 ASP cc_start: 0.8025 (p0) cc_final: 0.7776 (p0) REVERT: Ao 221 TYR cc_start: 0.8256 (t80) cc_final: 0.7905 (t80) REVERT: Ao 234 ARG cc_start: 0.8642 (ttt90) cc_final: 0.8398 (ptm160) REVERT: Ao 240 TYR cc_start: 0.8927 (t80) cc_final: 0.8719 (t80) REVERT: Ao 241 GLU cc_start: 0.7953 (tt0) cc_final: 0.7323 (tm-30) REVERT: Ap 91 MET cc_start: 0.7259 (pmm) cc_final: 0.6897 (pmm) REVERT: Ap 144 GLN cc_start: 0.9119 (mt0) cc_final: 0.8277 (tp40) REVERT: Ap 192 THR cc_start: 0.9129 (m) cc_final: 0.8660 (t) REVERT: Ap 198 MET cc_start: 0.8757 (mmm) cc_final: 0.8448 (mmm) REVERT: Ap 202 ASP cc_start: 0.8377 (t0) cc_final: 0.7740 (t0) REVERT: Ap 205 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7891 (tp30) REVERT: Ap 240 TYR cc_start: 0.9036 (t80) cc_final: 0.8599 (t80) REVERT: Ap 241 GLU cc_start: 0.8900 (tt0) cc_final: 0.8031 (tm-30) REVERT: Ap 242 ILE cc_start: 0.9324 (mp) cc_final: 0.8894 (mp) REVERT: Aq 111 LYS cc_start: 0.9620 (mttt) cc_final: 0.9026 (mtmm) REVERT: Aq 136 LYS cc_start: 0.9072 (ttpp) cc_final: 0.8679 (tmtt) REVERT: Aq 145 MET cc_start: 0.8946 (tpt) cc_final: 0.8442 (ttt) REVERT: Aq 180 PHE cc_start: 0.8063 (m-80) cc_final: 0.7762 (m-80) REVERT: Aq 187 GLU cc_start: 0.8483 (tm-30) cc_final: 0.8137 (tm-30) REVERT: Aq 192 THR cc_start: 0.9258 (m) cc_final: 0.8893 (p) REVERT: Aq 195 GLN cc_start: 0.9147 (mt0) cc_final: 0.8840 (tp40) REVERT: Aq 197 MET cc_start: 0.8721 (tpp) cc_final: 0.8325 (tpp) REVERT: Aq 198 MET cc_start: 0.9335 (ttt) cc_final: 0.9016 (tpp) REVERT: Aq 202 ASP cc_start: 0.8492 (m-30) cc_final: 0.7915 (t0) REVERT: Aq 240 TYR cc_start: 0.9090 (t80) cc_final: 0.8807 (t80) REVERT: Ar 91 MET cc_start: 0.7078 (pmm) cc_final: 0.6627 (pmm) REVERT: Ar 111 LYS cc_start: 0.9602 (mttt) cc_final: 0.9001 (mtmm) REVERT: Ar 116 ASP cc_start: 0.8930 (m-30) cc_final: 0.8632 (m-30) REVERT: Ar 136 LYS cc_start: 0.8906 (tmtt) cc_final: 0.8684 (ttpp) REVERT: Ar 157 ILE cc_start: 0.9193 (mt) cc_final: 0.8984 (mt) REVERT: Ar 195 GLN cc_start: 0.8956 (mt0) cc_final: 0.8448 (tt0) REVERT: Ar 198 MET cc_start: 0.9247 (ttt) cc_final: 0.8732 (tpp) REVERT: Ar 218 MET cc_start: 0.9383 (tpp) cc_final: 0.9100 (tpp) REVERT: Ar 229 ASP cc_start: 0.9316 (t0) cc_final: 0.9018 (t0) REVERT: Ar 232 LEU cc_start: 0.9656 (mm) cc_final: 0.9372 (mm) REVERT: Ar 241 GLU cc_start: 0.8701 (tt0) cc_final: 0.8078 (tm-30) REVERT: Ar 242 ILE cc_start: 0.9475 (mp) cc_final: 0.8849 (mp) REVERT: Ar 251 ARG cc_start: 0.9229 (mtm180) cc_final: 0.8619 (mtm-85) REVERT: As 95 MET cc_start: 0.8964 (mtp) cc_final: 0.8683 (mtm) REVERT: As 111 LYS cc_start: 0.9540 (mttt) cc_final: 0.8898 (mtmm) REVERT: As 113 ASP cc_start: 0.9022 (t70) cc_final: 0.8575 (t70) REVERT: As 156 CYS cc_start: 0.9078 (m) cc_final: 0.8636 (t) REVERT: As 178 SER cc_start: 0.8532 (p) cc_final: 0.8235 (p) REVERT: As 180 PHE cc_start: 0.8115 (m-80) cc_final: 0.7696 (m-10) REVERT: As 195 GLN cc_start: 0.8760 (mt0) cc_final: 0.8260 (tt0) REVERT: As 202 ASP cc_start: 0.8210 (m-30) cc_final: 0.7707 (t70) REVERT: As 221 TYR cc_start: 0.8642 (t80) cc_final: 0.8192 (t80) REVERT: As 225 ARG cc_start: 0.8792 (mmt90) cc_final: 0.7952 (mtp180) REVERT: As 240 TYR cc_start: 0.9303 (t80) cc_final: 0.8827 (t80) REVERT: As 241 GLU cc_start: 0.8824 (tm-30) cc_final: 0.8619 (tm-30) REVERT: At 111 LYS cc_start: 0.9481 (mtmt) cc_final: 0.8961 (mtmm) REVERT: At 136 LYS cc_start: 0.8924 (tmtt) cc_final: 0.8648 (ttpp) REVERT: At 147 ILE cc_start: 0.9216 (mm) cc_final: 0.8884 (tt) REVERT: At 156 CYS cc_start: 0.9144 (m) cc_final: 0.8673 (t) REVERT: At 164 ASP cc_start: 0.8460 (t0) cc_final: 0.8220 (t0) REVERT: At 180 PHE cc_start: 0.8808 (m-80) cc_final: 0.8386 (m-10) REVERT: At 202 ASP cc_start: 0.8068 (m-30) cc_final: 0.7774 (t70) REVERT: At 215 GLU cc_start: 0.8676 (pt0) cc_final: 0.8324 (pp20) REVERT: At 221 TYR cc_start: 0.8732 (t80) cc_final: 0.8453 (t80) REVERT: Au 111 LYS cc_start: 0.9537 (mttt) cc_final: 0.9005 (mtmm) REVERT: Au 145 MET cc_start: 0.8949 (ttt) cc_final: 0.8705 (ttt) REVERT: Au 147 ILE cc_start: 0.9275 (mm) cc_final: 0.9059 (tt) REVERT: Au 198 MET cc_start: 0.9102 (tpp) cc_final: 0.8722 (tpp) REVERT: Au 202 ASP cc_start: 0.8388 (t0) cc_final: 0.7855 (t0) REVERT: Au 218 MET cc_start: 0.8689 (tmm) cc_final: 0.8361 (tmm) REVERT: Au 234 ARG cc_start: 0.9066 (ttt90) cc_final: 0.8795 (ptm160) REVERT: Au 235 TYR cc_start: 0.9135 (m-10) cc_final: 0.8705 (m-10) REVERT: Au 240 TYR cc_start: 0.9351 (t80) cc_final: 0.9007 (t80) REVERT: Av 95 MET cc_start: 0.9133 (mtp) cc_final: 0.8736 (mmm) REVERT: Av 116 ASP cc_start: 0.9161 (m-30) cc_final: 0.8915 (m-30) REVERT: Av 131 TYR cc_start: 0.9212 (t80) cc_final: 0.8714 (t80) REVERT: Av 145 MET cc_start: 0.9016 (ttt) cc_final: 0.8548 (ttt) REVERT: Av 177 GLN cc_start: 0.8474 (pt0) cc_final: 0.7760 (pt0) REVERT: Av 202 ASP cc_start: 0.8170 (t0) cc_final: 0.7697 (t0) REVERT: Av 218 MET cc_start: 0.9384 (tpp) cc_final: 0.9158 (tpp) REVERT: Av 229 ASP cc_start: 0.9143 (t0) cc_final: 0.8782 (t0) REVERT: Aw 131 TYR cc_start: 0.8977 (t80) cc_final: 0.8654 (t80) REVERT: Aw 145 MET cc_start: 0.8497 (ttt) cc_final: 0.7982 (ttt) REVERT: Aw 190 LYS cc_start: 0.9569 (mmpt) cc_final: 0.9321 (mmmt) REVERT: Aw 198 MET cc_start: 0.8876 (mmm) cc_final: 0.8653 (mmm) REVERT: Aw 202 ASP cc_start: 0.8159 (t0) cc_final: 0.7768 (t0) REVERT: Aw 205 GLU cc_start: 0.8600 (tm-30) cc_final: 0.6467 (tp30) REVERT: Aw 209 GLU cc_start: 0.9577 (tp30) cc_final: 0.9310 (tp30) REVERT: Aw 215 GLU cc_start: 0.8489 (pt0) cc_final: 0.8080 (pp20) REVERT: Aw 218 MET cc_start: 0.8879 (tmm) cc_final: 0.8673 (tmm) REVERT: Aw 229 ASP cc_start: 0.9348 (t0) cc_final: 0.8618 (t0) REVERT: Aw 232 LEU cc_start: 0.9719 (mt) cc_final: 0.9125 (mt) REVERT: Aw 234 ARG cc_start: 0.9018 (ptm160) cc_final: 0.8535 (ptm160) REVERT: Ax 136 LYS cc_start: 0.9182 (tmtt) cc_final: 0.8920 (tmtt) REVERT: Ax 190 LYS cc_start: 0.9457 (mmpt) cc_final: 0.9221 (mmmt) REVERT: Ax 192 THR cc_start: 0.9081 (m) cc_final: 0.8657 (t) REVERT: Ax 196 CYS cc_start: 0.9404 (p) cc_final: 0.9199 (p) REVERT: Ax 198 MET cc_start: 0.9433 (ttt) cc_final: 0.8748 (tpp) REVERT: Ax 202 ASP cc_start: 0.8383 (t0) cc_final: 0.7823 (t0) REVERT: Ax 205 GLU cc_start: 0.8873 (tm-30) cc_final: 0.7818 (tm-30) REVERT: Ax 215 GLU cc_start: 0.8636 (pt0) cc_final: 0.8061 (pp20) REVERT: Ax 234 ARG cc_start: 0.8936 (ttt180) cc_final: 0.8371 (ttt90) REVERT: Ax 241 GLU cc_start: 0.8835 (mt-10) cc_final: 0.8204 (pp20) REVERT: Ax 242 ILE cc_start: 0.9023 (mm) cc_final: 0.8784 (mm) outliers start: 3 outliers final: 0 residues processed: 1751 average time/residue: 0.2478 time to fit residues: 681.0094 Evaluate side-chains 1517 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1517 time to evaluate : 1.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 82 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 292 optimal weight: 0.9980 chunk 269 optimal weight: 2.9990 chunk 66 optimal weight: 0.9980 chunk 114 optimal weight: 1.9990 chunk 49 optimal weight: 3.9990 chunk 127 optimal weight: 7.9990 chunk 210 optimal weight: 7.9990 chunk 115 optimal weight: 0.8980 chunk 188 optimal weight: 6.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Aa 256 GLN Ab 159 ASN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ah 195 GLN Ai 159 ASN Ai 177 GLN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 228 ASN Aj 159 ASN ** Aj 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 159 ASN ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 256 GLN ** Al 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 228 ASN ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN ** Ar 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** As 159 ASN ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 177 GLN ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.091445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3009 r_free = 0.3009 target = 0.073109 restraints weight = 101015.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.075783 restraints weight = 64725.451| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.077728 restraints weight = 47159.539| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.079143 restraints weight = 37215.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3143 r_free = 0.3143 target = 0.080182 restraints weight = 31021.863| |-----------------------------------------------------------------------------| r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8315 moved from start: 1.0564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 36240 Z= 0.141 Angle : 0.739 11.714 48984 Z= 0.370 Chirality : 0.042 0.255 5064 Planarity : 0.005 0.080 6456 Dihedral : 4.865 22.039 4776 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 11.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.10 % Favored : 95.90 % Rotamer: Outliers : 0.03 % Allowed : 0.47 % Favored : 99.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.27 (0.13), residues: 4224 helix: -0.17 (0.11), residues: 2136 sheet: None (None), residues: 0 loop : -1.55 (0.13), residues: 2088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARGAi 133 TYR 0.047 0.002 TYRAq 221 PHE 0.033 0.002 PHEAa 239 TRP 0.033 0.002 TRPAa 169 HIS 0.009 0.001 HISAg 106 Details of bonding type rmsd covalent geometry : bond 0.00330 (36240) covalent geometry : angle 0.73874 (48984) hydrogen bonds : bond 0.03410 ( 1392) hydrogen bonds : angle 4.92983 ( 4104) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8448 Ramachandran restraints generated. 4224 Oldfield, 0 Emsley, 4224 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1809 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1808 time to evaluate : 1.652 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: Aa 95 MET cc_start: 0.8794 (tpp) cc_final: 0.8389 (tpp) REVERT: Aa 111 LYS cc_start: 0.9608 (mttt) cc_final: 0.9204 (mtmm) REVERT: Aa 115 ARG cc_start: 0.8895 (mtm-85) cc_final: 0.8427 (mtp180) REVERT: Aa 116 ASP cc_start: 0.8983 (m-30) cc_final: 0.8529 (p0) REVERT: Aa 117 ILE cc_start: 0.9541 (tp) cc_final: 0.9213 (tp) REVERT: Aa 136 LYS cc_start: 0.9206 (ttpp) cc_final: 0.8814 (tmtt) REVERT: Aa 144 GLN cc_start: 0.8957 (mt0) cc_final: 0.7665 (tp40) REVERT: Aa 145 MET cc_start: 0.8640 (tmm) cc_final: 0.8240 (tmm) REVERT: Aa 192 THR cc_start: 0.8700 (t) cc_final: 0.8379 (t) REVERT: Aa 195 GLN cc_start: 0.9161 (mt0) cc_final: 0.8563 (mm-40) REVERT: Aa 198 MET cc_start: 0.9082 (ttt) cc_final: 0.8852 (tpp) REVERT: Aa 205 GLU cc_start: 0.8243 (tm-30) cc_final: 0.7071 (tp30) REVERT: Aa 221 TYR cc_start: 0.8777 (t80) cc_final: 0.8398 (t80) REVERT: Aa 225 ARG cc_start: 0.8948 (mmt-90) cc_final: 0.7925 (ttt180) REVERT: Aa 229 ASP cc_start: 0.9178 (t0) cc_final: 0.8918 (t0) REVERT: Aa 232 LEU cc_start: 0.9552 (mt) cc_final: 0.9269 (mt) REVERT: Aa 234 ARG cc_start: 0.9170 (ptm160) cc_final: 0.7851 (ptm160) REVERT: Aa 241 GLU cc_start: 0.8868 (tt0) cc_final: 0.8090 (tm-30) REVERT: Aa 245 ARG cc_start: 0.8986 (mpp80) cc_final: 0.8672 (mtm180) REVERT: Aa 252 GLU cc_start: 0.9534 (pm20) cc_final: 0.9320 (pm20) REVERT: Ab 83 LYS cc_start: 0.9086 (tptt) cc_final: 0.8836 (tptp) REVERT: Ab 95 MET cc_start: 0.9042 (tpp) cc_final: 0.8716 (tpp) REVERT: Ab 144 GLN cc_start: 0.8506 (mt0) cc_final: 0.7515 (tp40) REVERT: Ab 169 TRP cc_start: 0.8659 (p-90) cc_final: 0.7866 (p-90) REVERT: Ab 190 LYS cc_start: 0.9513 (mmpt) cc_final: 0.9233 (mmpt) REVERT: Ab 197 MET cc_start: 0.8620 (tpp) cc_final: 0.8200 (tpp) REVERT: Ab 198 MET cc_start: 0.9077 (tpt) cc_final: 0.8780 (tpt) REVERT: Ab 202 ASP cc_start: 0.8079 (t70) cc_final: 0.7571 (t0) REVERT: Ab 207 TYR cc_start: 0.8789 (t80) cc_final: 0.8523 (t80) REVERT: Ab 234 ARG cc_start: 0.8821 (ttt90) cc_final: 0.8580 (mtp-110) REVERT: Ab 241 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7814 (tm-30) REVERT: Ab 251 ARG cc_start: 0.9134 (mtm180) cc_final: 0.8724 (mtm180) REVERT: Ac 85 LYS cc_start: 0.7817 (tmtt) cc_final: 0.7610 (tptm) REVERT: Ac 111 LYS cc_start: 0.9428 (mttt) cc_final: 0.8906 (mtmm) REVERT: Ac 131 TYR cc_start: 0.8922 (t80) cc_final: 0.8153 (t80) REVERT: Ac 136 LYS cc_start: 0.9112 (mmtm) cc_final: 0.8775 (tmtt) REVERT: Ac 141 ASP cc_start: 0.9391 (p0) cc_final: 0.8846 (p0) REVERT: Ac 144 GLN cc_start: 0.8846 (mt0) cc_final: 0.7307 (tp40) REVERT: Ac 145 MET cc_start: 0.8839 (ttt) cc_final: 0.7864 (ttt) REVERT: Ac 148 LEU cc_start: 0.9326 (pp) cc_final: 0.9032 (tp) REVERT: Ac 180 PHE cc_start: 0.8917 (m-80) cc_final: 0.8011 (m-10) REVERT: Ac 190 LYS cc_start: 0.8992 (mppt) cc_final: 0.8567 (mmtm) REVERT: Ac 197 MET cc_start: 0.8656 (tpp) cc_final: 0.8432 (tpp) REVERT: Ac 202 ASP cc_start: 0.8014 (p0) cc_final: 0.6319 (p0) REVERT: Ac 209 GLU cc_start: 0.9207 (tp30) cc_final: 0.8769 (tp30) REVERT: Ac 221 TYR cc_start: 0.8380 (t80) cc_final: 0.7942 (t80) REVERT: Ac 234 ARG cc_start: 0.8786 (ttt180) cc_final: 0.8053 (ptm160) REVERT: Ac 240 TYR cc_start: 0.8999 (t80) cc_final: 0.8713 (t80) REVERT: Ad 95 MET cc_start: 0.9205 (ttm) cc_final: 0.8910 (mmm) REVERT: Ad 99 LYS cc_start: 0.9571 (mtmt) cc_final: 0.9369 (mtpt) REVERT: Ad 131 TYR cc_start: 0.8981 (t80) cc_final: 0.8464 (t80) REVERT: Ad 145 MET cc_start: 0.8932 (ttt) cc_final: 0.8341 (ttt) REVERT: Ad 197 MET cc_start: 0.8764 (tpp) cc_final: 0.8376 (tpp) REVERT: Ad 202 ASP cc_start: 0.7925 (t0) cc_final: 0.7517 (t0) REVERT: Ad 215 GLU cc_start: 0.8643 (pt0) cc_final: 0.8427 (pp20) REVERT: Ad 229 ASP cc_start: 0.9134 (t0) cc_final: 0.8916 (t0) REVERT: Ae 131 TYR cc_start: 0.8717 (t80) cc_final: 0.7838 (t80) REVERT: Ae 145 MET cc_start: 0.8756 (ttt) cc_final: 0.7765 (ttt) REVERT: Ae 180 PHE cc_start: 0.8271 (m-80) cc_final: 0.7874 (m-80) REVERT: Ae 197 MET cc_start: 0.8620 (tpp) cc_final: 0.8417 (tpp) REVERT: Ae 198 MET cc_start: 0.9004 (tpp) cc_final: 0.8741 (tpp) REVERT: Af 111 LYS cc_start: 0.9599 (mtpt) cc_final: 0.9094 (mtmm) REVERT: Af 136 LYS cc_start: 0.8997 (tmtt) cc_final: 0.8708 (tmtt) REVERT: Af 197 MET cc_start: 0.8279 (tpp) cc_final: 0.7851 (tpp) REVERT: Af 249 ARG cc_start: 0.9089 (ptt-90) cc_final: 0.8824 (ptt-90) REVERT: Ag 91 MET cc_start: 0.7566 (pmm) cc_final: 0.7359 (pmm) REVERT: Ag 111 LYS cc_start: 0.9691 (mtmt) cc_final: 0.9146 (mtmm) REVERT: Ag 145 MET cc_start: 0.8990 (ttm) cc_final: 0.8313 (ttm) REVERT: Ag 180 PHE cc_start: 0.8702 (m-80) cc_final: 0.8429 (m-10) REVERT: Ag 190 LYS cc_start: 0.9394 (mmpt) cc_final: 0.9102 (mmmt) REVERT: Ag 192 THR cc_start: 0.9066 (t) cc_final: 0.8856 (t) REVERT: Ag 198 MET cc_start: 0.8944 (tpp) cc_final: 0.8680 (tpp) REVERT: Ag 202 ASP cc_start: 0.8050 (t0) cc_final: 0.7398 (t0) REVERT: Ag 205 GLU cc_start: 0.8673 (tm-30) cc_final: 0.8330 (tm-30) REVERT: Ag 241 GLU cc_start: 0.8405 (tm-30) cc_final: 0.8110 (tm-30) REVERT: Ah 91 MET cc_start: 0.7264 (mmp) cc_final: 0.5573 (mmp) REVERT: Ah 111 LYS cc_start: 0.9574 (mttt) cc_final: 0.9126 (mtmm) REVERT: Ah 116 ASP cc_start: 0.8849 (m-30) cc_final: 0.8464 (p0) REVERT: Ah 117 ILE cc_start: 0.9322 (pt) cc_final: 0.9018 (pt) REVERT: Ah 125 THR cc_start: 0.9204 (p) cc_final: 0.8805 (t) REVERT: Ah 144 GLN cc_start: 0.8937 (mt0) cc_final: 0.7894 (tp40) REVERT: Ah 192 THR cc_start: 0.9054 (t) cc_final: 0.8728 (t) REVERT: Ah 198 MET cc_start: 0.8976 (ttt) cc_final: 0.8185 (tmm) REVERT: Ah 202 ASP cc_start: 0.8094 (m-30) cc_final: 0.7683 (t0) REVERT: Ah 240 TYR cc_start: 0.9045 (t80) cc_final: 0.8770 (t80) REVERT: Ah 241 GLU cc_start: 0.8802 (tt0) cc_final: 0.8224 (tt0) REVERT: Ai 111 LYS cc_start: 0.9554 (mtmt) cc_final: 0.9045 (mtmm) REVERT: Ai 113 ASP cc_start: 0.8680 (t70) cc_final: 0.8285 (t70) REVERT: Ai 144 GLN cc_start: 0.8832 (mt0) cc_final: 0.7829 (tp40) REVERT: Ai 149 MET cc_start: 0.9389 (tpt) cc_final: 0.9132 (tpt) REVERT: Ai 182 LEU cc_start: 0.8753 (tt) cc_final: 0.8547 (tt) REVERT: Ai 195 GLN cc_start: 0.9135 (mt0) cc_final: 0.8584 (tt0) REVERT: Ai 202 ASP cc_start: 0.8160 (m-30) cc_final: 0.7743 (t0) REVERT: Ai 205 GLU cc_start: 0.8148 (tp30) cc_final: 0.7836 (tp30) REVERT: Ai 221 TYR cc_start: 0.8522 (t80) cc_final: 0.8189 (t80) REVERT: Aj 111 LYS cc_start: 0.9609 (mtmt) cc_final: 0.8915 (mtmm) REVERT: Aj 113 ASP cc_start: 0.9061 (t0) cc_final: 0.8773 (t70) REVERT: Aj 144 GLN cc_start: 0.8884 (mt0) cc_final: 0.7622 (tp40) REVERT: Aj 145 MET cc_start: 0.8508 (tmm) cc_final: 0.8304 (tmm) REVERT: Aj 192 THR cc_start: 0.8778 (p) cc_final: 0.8448 (t) REVERT: Aj 195 GLN cc_start: 0.9032 (mt0) cc_final: 0.8714 (tt0) REVERT: Aj 202 ASP cc_start: 0.8297 (m-30) cc_final: 0.7758 (m-30) REVERT: Aj 221 TYR cc_start: 0.8740 (t80) cc_final: 0.8444 (t80) REVERT: Aj 223 LEU cc_start: 0.9563 (mt) cc_final: 0.9361 (mt) REVERT: Aj 232 LEU cc_start: 0.9597 (mt) cc_final: 0.9378 (mt) REVERT: Aj 241 GLU cc_start: 0.8196 (tm-30) cc_final: 0.7944 (tm-30) REVERT: Aj 246 THR cc_start: 0.9617 (m) cc_final: 0.9024 (m) REVERT: Ak 88 SER cc_start: 0.9146 (m) cc_final: 0.8916 (p) REVERT: Ak 95 MET cc_start: 0.8795 (tpp) cc_final: 0.8429 (tpp) REVERT: Ak 126 GLN cc_start: 0.9267 (mt0) cc_final: 0.8810 (mt0) REVERT: Ak 144 GLN cc_start: 0.8649 (mt0) cc_final: 0.7962 (tp40) REVERT: Ak 147 ILE cc_start: 0.9139 (mm) cc_final: 0.8808 (tt) REVERT: Ak 156 CYS cc_start: 0.8937 (m) cc_final: 0.8586 (t) REVERT: Ak 171 MET cc_start: 0.8387 (mmm) cc_final: 0.7814 (mmm) REVERT: Ak 202 ASP cc_start: 0.7854 (t0) cc_final: 0.7605 (t0) REVERT: Ak 205 GLU cc_start: 0.8494 (tm-30) cc_final: 0.6724 (tp30) REVERT: Ak 234 ARG cc_start: 0.8905 (ptm-80) cc_final: 0.8119 (ptp-170) REVERT: Al 95 MET cc_start: 0.9028 (mmm) cc_final: 0.8824 (tpp) REVERT: Al 111 LYS cc_start: 0.9534 (mtmt) cc_final: 0.8931 (mtmm) REVERT: Al 127 PHE cc_start: 0.9175 (t80) cc_final: 0.8693 (t80) REVERT: Al 136 LYS cc_start: 0.9251 (tppp) cc_final: 0.8874 (tmtt) REVERT: Al 142 ASP cc_start: 0.9339 (t70) cc_final: 0.9119 (t0) REVERT: Al 145 MET cc_start: 0.9205 (ttt) cc_final: 0.8762 (ttt) REVERT: Al 147 ILE cc_start: 0.9355 (mm) cc_final: 0.9055 (tt) REVERT: Al 149 MET cc_start: 0.9370 (ttm) cc_final: 0.9109 (tpp) REVERT: Al 190 LYS cc_start: 0.9381 (mmpt) cc_final: 0.9165 (tttt) REVERT: Al 198 MET cc_start: 0.9042 (tpp) cc_final: 0.8770 (tpp) REVERT: Al 202 ASP cc_start: 0.8195 (t0) cc_final: 0.7914 (t70) REVERT: Al 205 GLU cc_start: 0.8644 (tm-30) cc_final: 0.7771 (tp30) REVERT: Al 235 TYR cc_start: 0.8971 (m-10) cc_final: 0.8463 (m-10) REVERT: Al 241 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8222 (tm-30) REVERT: Al 252 GLU cc_start: 0.9337 (pm20) cc_final: 0.9061 (pm20) REVERT: Am 113 ASP cc_start: 0.8669 (t0) cc_final: 0.8281 (p0) REVERT: Am 116 ASP cc_start: 0.8494 (m-30) cc_final: 0.7537 (m-30) REVERT: Am 127 PHE cc_start: 0.9391 (t80) cc_final: 0.9111 (t80) REVERT: Am 136 LYS cc_start: 0.9163 (tppp) cc_final: 0.8869 (tmtt) REVERT: Am 144 GLN cc_start: 0.9067 (mt0) cc_final: 0.8149 (tp-100) REVERT: Am 190 LYS cc_start: 0.9455 (mmpt) cc_final: 0.9090 (mmtm) REVERT: Am 198 MET cc_start: 0.9088 (tpp) cc_final: 0.8692 (tpp) REVERT: Am 202 ASP cc_start: 0.7871 (t70) cc_final: 0.7191 (t0) REVERT: Am 205 GLU cc_start: 0.8878 (tp30) cc_final: 0.8026 (tp30) REVERT: Am 221 TYR cc_start: 0.8029 (t80) cc_final: 0.7804 (t80) REVERT: Am 231 SER cc_start: 0.9629 (p) cc_final: 0.9357 (p) REVERT: An 145 MET cc_start: 0.8926 (ttt) cc_final: 0.8667 (ttt) REVERT: An 202 ASP cc_start: 0.7835 (t70) cc_final: 0.7260 (t0) REVERT: An 205 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7233 (tp30) REVERT: An 209 GLU cc_start: 0.7622 (mp0) cc_final: 0.6386 (pm20) REVERT: An 221 TYR cc_start: 0.8225 (t80) cc_final: 0.7747 (t80) REVERT: An 229 ASP cc_start: 0.8865 (t0) cc_final: 0.8566 (t0) REVERT: An 232 LEU cc_start: 0.9770 (mt) cc_final: 0.9374 (mt) REVERT: An 234 ARG cc_start: 0.9091 (ptm160) cc_final: 0.8833 (ptm160) REVERT: Ao 84 LEU cc_start: 0.9482 (pp) cc_final: 0.9255 (pp) REVERT: Ao 111 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9023 (mtmm) REVERT: Ao 128 GLN cc_start: 0.9241 (mt0) cc_final: 0.8980 (tp40) REVERT: Ao 144 GLN cc_start: 0.9112 (mt0) cc_final: 0.8392 (tp40) REVERT: Ao 153 MET cc_start: 0.9256 (ttt) cc_final: 0.8805 (tmm) REVERT: Ao 157 ILE cc_start: 0.9182 (mt) cc_final: 0.8716 (mt) REVERT: Ao 173 ASP cc_start: 0.7780 (p0) cc_final: 0.7562 (p0) REVERT: Ao 198 MET cc_start: 0.7913 (tpt) cc_final: 0.7705 (mmm) REVERT: Ao 205 GLU cc_start: 0.8607 (tm-30) cc_final: 0.8403 (tm-30) REVERT: Ao 221 TYR cc_start: 0.8194 (t80) cc_final: 0.7779 (t80) REVERT: Ao 241 GLU cc_start: 0.7553 (tt0) cc_final: 0.7099 (tm-30) REVERT: Ap 91 MET cc_start: 0.7193 (pmm) cc_final: 0.6824 (pmm) REVERT: Ap 144 GLN cc_start: 0.9005 (mt0) cc_final: 0.8566 (tp-100) REVERT: Ap 153 MET cc_start: 0.9505 (tmm) cc_final: 0.9276 (tmm) REVERT: Ap 192 THR cc_start: 0.9161 (m) cc_final: 0.8671 (t) REVERT: Ap 198 MET cc_start: 0.8745 (mmm) cc_final: 0.8481 (mmm) REVERT: Ap 202 ASP cc_start: 0.8097 (t0) cc_final: 0.7542 (t0) REVERT: Ap 205 GLU cc_start: 0.8198 (tm-30) cc_final: 0.6689 (tp30) REVERT: Ap 221 TYR cc_start: 0.8115 (t80) cc_final: 0.7804 (t80) REVERT: Ap 234 ARG cc_start: 0.9051 (ptm160) cc_final: 0.8078 (ptp-170) REVERT: Ap 240 TYR cc_start: 0.8970 (t80) cc_final: 0.8564 (t80) REVERT: Ap 241 GLU cc_start: 0.8774 (tt0) cc_final: 0.7996 (tm-30) REVERT: Ap 242 ILE cc_start: 0.9373 (mp) cc_final: 0.8839 (mp) REVERT: Aq 111 LYS cc_start: 0.9590 (mttt) cc_final: 0.9016 (mtmm) REVERT: Aq 125 THR cc_start: 0.9095 (p) cc_final: 0.8843 (t) REVERT: Aq 136 LYS cc_start: 0.9054 (ttpp) cc_final: 0.8664 (tmtt) REVERT: Aq 192 THR cc_start: 0.9275 (m) cc_final: 0.8891 (p) REVERT: Aq 193 LEU cc_start: 0.9285 (mp) cc_final: 0.9036 (mp) REVERT: Aq 195 GLN cc_start: 0.9084 (mt0) cc_final: 0.8827 (tt0) REVERT: Aq 197 MET cc_start: 0.8487 (tpp) cc_final: 0.8220 (tpp) REVERT: Aq 202 ASP cc_start: 0.8242 (m-30) cc_final: 0.7762 (t0) REVERT: Aq 218 MET cc_start: 0.9016 (tpp) cc_final: 0.8712 (tmm) REVERT: Ar 91 MET cc_start: 0.7041 (pmm) cc_final: 0.6748 (pmm) REVERT: Ar 111 LYS cc_start: 0.9562 (mttt) cc_final: 0.9037 (mtmm) REVERT: Ar 116 ASP cc_start: 0.8761 (m-30) cc_final: 0.8547 (p0) REVERT: Ar 117 ILE cc_start: 0.9387 (tp) cc_final: 0.9171 (tp) REVERT: Ar 125 THR cc_start: 0.9100 (p) cc_final: 0.8892 (t) REVERT: Ar 198 MET cc_start: 0.9144 (ttt) cc_final: 0.8629 (tpp) REVERT: Ar 218 MET cc_start: 0.9178 (tpp) cc_final: 0.8864 (tpp) REVERT: Ar 232 LEU cc_start: 0.9647 (mm) cc_final: 0.9407 (mt) REVERT: Ar 241 GLU cc_start: 0.8526 (tt0) cc_final: 0.8041 (tm-30) REVERT: Ar 242 ILE cc_start: 0.9465 (mp) cc_final: 0.8909 (mp) REVERT: Ar 245 ARG cc_start: 0.9224 (mpp80) cc_final: 0.8927 (mpp80) REVERT: As 91 MET cc_start: 0.7950 (pmm) cc_final: 0.7724 (pmm) REVERT: As 95 MET cc_start: 0.8935 (mtp) cc_final: 0.8703 (mtm) REVERT: As 111 LYS cc_start: 0.9505 (mttt) cc_final: 0.8858 (mtmm) REVERT: As 113 ASP cc_start: 0.8939 (t70) cc_final: 0.8534 (t70) REVERT: As 144 GLN cc_start: 0.8750 (mt0) cc_final: 0.7712 (tp-100) REVERT: As 156 CYS cc_start: 0.9015 (m) cc_final: 0.8721 (t) REVERT: As 178 SER cc_start: 0.8589 (p) cc_final: 0.8192 (p) REVERT: As 180 PHE cc_start: 0.8163 (m-80) cc_final: 0.7936 (m-80) REVERT: As 202 ASP cc_start: 0.8162 (m-30) cc_final: 0.7730 (t70) REVERT: As 209 GLU cc_start: 0.9235 (mm-30) cc_final: 0.9004 (mm-30) REVERT: As 218 MET cc_start: 0.9245 (tpp) cc_final: 0.8923 (tpp) REVERT: As 221 TYR cc_start: 0.8612 (t80) cc_final: 0.8374 (t80) REVERT: As 240 TYR cc_start: 0.9181 (t80) cc_final: 0.8828 (t80) REVERT: At 85 LYS cc_start: 0.6929 (tptt) cc_final: 0.6419 (tptt) REVERT: At 113 ASP cc_start: 0.8855 (t70) cc_final: 0.8446 (p0) REVERT: At 147 ILE cc_start: 0.9158 (mm) cc_final: 0.8803 (tt) REVERT: At 156 CYS cc_start: 0.9047 (m) cc_final: 0.8386 (t) REVERT: At 180 PHE cc_start: 0.8752 (m-80) cc_final: 0.8315 (m-80) REVERT: At 198 MET cc_start: 0.8557 (tpt) cc_final: 0.8217 (tpt) REVERT: At 202 ASP cc_start: 0.7973 (m-30) cc_final: 0.7720 (t70) REVERT: At 215 GLU cc_start: 0.8745 (pt0) cc_final: 0.8395 (pp20) REVERT: At 221 TYR cc_start: 0.8615 (t80) cc_final: 0.8226 (t80) REVERT: Au 111 LYS cc_start: 0.9521 (mttt) cc_final: 0.9032 (mtmm) REVERT: Au 147 ILE cc_start: 0.9222 (mm) cc_final: 0.9003 (tt) REVERT: Au 180 PHE cc_start: 0.8737 (m-10) cc_final: 0.8533 (m-10) REVERT: Au 198 MET cc_start: 0.9085 (tpp) cc_final: 0.8698 (tpp) REVERT: Au 202 ASP cc_start: 0.8186 (t0) cc_final: 0.7655 (t0) REVERT: Au 205 GLU cc_start: 0.8861 (tp30) cc_final: 0.7781 (tp30) REVERT: Au 215 GLU cc_start: 0.8691 (pt0) cc_final: 0.8356 (pp20) REVERT: Au 218 MET cc_start: 0.8598 (tmm) cc_final: 0.8345 (tmm) REVERT: Au 235 TYR cc_start: 0.9017 (m-10) cc_final: 0.8571 (m-10) REVERT: Au 240 TYR cc_start: 0.9277 (t80) cc_final: 0.8947 (t80) REVERT: Av 90 LYS cc_start: 0.8241 (pptt) cc_final: 0.7703 (pptt) REVERT: Av 111 LYS cc_start: 0.9279 (ptpp) cc_final: 0.9051 (mtmm) REVERT: Av 116 ASP cc_start: 0.8919 (m-30) cc_final: 0.8714 (m-30) REVERT: Av 127 PHE cc_start: 0.9147 (t80) cc_final: 0.8922 (t80) REVERT: Av 161 THR cc_start: 0.8443 (p) cc_final: 0.7955 (p) REVERT: Av 198 MET cc_start: 0.8966 (tpp) cc_final: 0.8632 (tpp) REVERT: Av 202 ASP cc_start: 0.7881 (t0) cc_final: 0.7580 (t0) REVERT: Av 205 GLU cc_start: 0.8547 (tm-30) cc_final: 0.8329 (tp30) REVERT: Av 229 ASP cc_start: 0.9186 (t0) cc_final: 0.8830 (t0) REVERT: Av 235 TYR cc_start: 0.9088 (m-10) cc_final: 0.8861 (m-80) REVERT: Aw 111 LYS cc_start: 0.9606 (mtmt) cc_final: 0.9007 (mtmm) REVERT: Aw 131 TYR cc_start: 0.8783 (t80) cc_final: 0.8546 (t80) REVERT: Aw 145 MET cc_start: 0.8416 (ttt) cc_final: 0.7983 (ttt) REVERT: Aw 177 GLN cc_start: 0.8250 (mt0) cc_final: 0.7910 (mt0) REVERT: Aw 190 LYS cc_start: 0.9556 (mmpt) cc_final: 0.9352 (mmmt) REVERT: Aw 197 MET cc_start: 0.8646 (tpp) cc_final: 0.8437 (tpp) REVERT: Aw 198 MET cc_start: 0.8828 (mmm) cc_final: 0.8497 (mmm) REVERT: Aw 202 ASP cc_start: 0.7956 (t0) cc_final: 0.7640 (t0) REVERT: Aw 205 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8003 (tp30) REVERT: Aw 229 ASP cc_start: 0.9371 (t0) cc_final: 0.8775 (t0) REVERT: Aw 232 LEU cc_start: 0.9761 (mt) cc_final: 0.9328 (mt) REVERT: Aw 245 ARG cc_start: 0.9139 (mtm110) cc_final: 0.8612 (ptp-110) REVERT: Ax 84 LEU cc_start: 0.9688 (pp) cc_final: 0.9315 (pp) REVERT: Ax 87 VAL cc_start: 0.8612 (t) cc_final: 0.8356 (t) REVERT: Ax 107 LEU cc_start: 0.8583 (tp) cc_final: 0.8158 (mm) REVERT: Ax 190 LYS cc_start: 0.9472 (mmpt) cc_final: 0.9226 (mmmt) REVERT: Ax 192 THR cc_start: 0.9072 (m) cc_final: 0.8622 (t) REVERT: Ax 196 CYS cc_start: 0.9287 (p) cc_final: 0.9065 (p) REVERT: Ax 202 ASP cc_start: 0.8354 (t0) cc_final: 0.7817 (t0) REVERT: Ax 205 GLU cc_start: 0.8780 (tm-30) cc_final: 0.7927 (tm-30) REVERT: Ax 234 ARG cc_start: 0.8851 (ttt180) cc_final: 0.8304 (ttt90) REVERT: Ax 245 ARG cc_start: 0.9081 (ptp-110) cc_final: 0.8856 (mtm110) outliers start: 1 outliers final: 0 residues processed: 1809 average time/residue: 0.2486 time to fit residues: 706.4448 Evaluate side-chains 1572 residues out of total 3864 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1572 time to evaluate : 1.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 181 optimal weight: 8.9990 chunk 379 optimal weight: 10.0000 chunk 247 optimal weight: 8.9990 chunk 232 optimal weight: 9.9990 chunk 67 optimal weight: 4.9990 chunk 46 optimal weight: 1.9990 chunk 131 optimal weight: 9.9990 chunk 192 optimal weight: 9.9990 chunk 57 optimal weight: 1.9990 chunk 38 optimal weight: 3.9990 chunk 289 optimal weight: 10.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Ab 159 ASN Ac 126 GLN Ac 256 GLN ** Ad 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 175 ASN ** Af 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ag 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ah 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ai 159 ASN Ai 177 GLN ** Ai 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 159 ASN ** Aj 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 256 GLN Ak 159 ASN ** Ak 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ak 256 GLN ** Al 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 126 GLN ** Al 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Am 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Am 132 ASN ** Am 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** An 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** An 188 ASN ** Ao 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aq 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Aq 159 ASN ** Ar 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ar 159 ASN ** Ar 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** As 159 ASN ** As 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** As 256 GLN At 132 ASN Au 177 GLN ** Au 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 177 GLN ** Av 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aw 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ax 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ax 177 GLN ** Ax 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.089042 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 23)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.071243 restraints weight = 104455.030| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.073844 restraints weight = 67058.707| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.075738 restraints weight = 48946.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.077132 restraints weight = 38607.209| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3114 r_free = 0.3114 target = 0.078183 restraints weight = 32172.145| |-----------------------------------------------------------------------------| r_work (final): 0.3103 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 moved from start: 1.0708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 36240 Z= 0.223 Angle : 0.787 9.881 48984 Z= 0.403 Chirality : 0.043 0.226 5064 Planarity : 0.005 0.071 6456 Dihedral : 5.230 22.048 4776 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 14.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 0.03 % Allowed : 0.72 % Favored : 99.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % 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 are not related in a simple way. whole: -1.50 (0.13), residues: 4224 helix: -0.37 (0.11), residues: 2136 sheet: None (None), residues: 0 loop : -1.64 (0.13), residues: 2088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARGAi 133 TYR 0.043 0.003 TYRAq 221 PHE 0.031 0.003 PHEAa 239 TRP 0.029 0.002 TRPAa 169 HIS 0.015 0.002 HISAc 199 Details of bonding type rmsd covalent geometry : bond 0.00493 (36240) covalent geometry : angle 0.78731 (48984) hydrogen bonds : bond 0.03791 ( 1392) hydrogen bonds : angle 5.09753 ( 4104) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10646.62 seconds wall clock time: 183 minutes 6.74 seconds (10986.74 seconds total)