Starting phenix.real_space_refine on Sat Mar 23 08:46:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ufm_26477/03_2024/7ufm_26477_updated.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.035 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 114 5.49 5 S 154 5.16 5 C 22780 2.51 5 N 6304 2.21 5 O 7040 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 39": "OE1" <-> "OE2" Residue "A GLU 109": "OE1" <-> "OE2" Residue "A ARG 143": "NH1" <-> "NH2" Residue "A ARG 146": "NH1" <-> "NH2" Residue "A TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 220": "OE1" <-> "OE2" Residue "A GLU 266": "OE1" <-> "OE2" Residue "A GLU 293": "OE1" <-> "OE2" Residue "A GLU 296": "OE1" <-> "OE2" Residue "B GLU 39": "OE1" <-> "OE2" Residue "B GLU 109": "OE1" <-> "OE2" Residue "B ARG 143": "NH1" <-> "NH2" Residue "B ARG 146": "NH1" <-> "NH2" Residue "B TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 220": "OE1" <-> "OE2" Residue "B GLU 266": "OE1" <-> "OE2" Residue "B GLU 293": "OE1" <-> "OE2" Residue "B GLU 296": "OE1" <-> "OE2" Residue "C GLU 39": "OE1" <-> "OE2" Residue "C GLU 109": "OE1" <-> "OE2" Residue "C ARG 143": "NH1" <-> "NH2" Residue "C ARG 146": "NH1" <-> "NH2" Residue "C TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 220": "OE1" <-> "OE2" Residue "C GLU 266": "OE1" <-> "OE2" Residue "C GLU 293": "OE1" <-> "OE2" Residue "C GLU 296": "OE1" <-> "OE2" Residue "D GLU 39": "OE1" <-> "OE2" Residue "D GLU 109": "OE1" <-> "OE2" Residue "D ARG 143": "NH1" <-> "NH2" Residue "D ARG 146": "NH1" <-> "NH2" Residue "D TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 220": "OE1" <-> "OE2" Residue "D GLU 266": "OE1" <-> "OE2" Residue "D GLU 293": "OE1" <-> "OE2" Residue "D GLU 296": "OE1" <-> "OE2" Residue "E GLU 39": "OE1" <-> "OE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 220": "OE1" <-> "OE2" Residue "E GLU 266": "OE1" <-> "OE2" Residue "E GLU 293": "OE1" <-> "OE2" Residue "E GLU 296": "OE1" <-> "OE2" Residue "F GLU 39": "OE1" <-> "OE2" Residue "F GLU 109": "OE1" <-> "OE2" Residue "F ARG 143": "NH1" <-> "NH2" Residue "F ARG 146": "NH1" <-> "NH2" Residue "F TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 220": "OE1" <-> "OE2" Residue "F GLU 266": "OE1" <-> "OE2" Residue "F GLU 293": "OE1" <-> "OE2" Residue "F GLU 296": "OE1" <-> "OE2" Residue "G GLU 39": "OE1" <-> "OE2" Residue "G GLU 109": "OE1" <-> "OE2" Residue "G ARG 143": "NH1" <-> "NH2" Residue "G ARG 146": "NH1" <-> "NH2" Residue "G TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 220": "OE1" <-> "OE2" Residue "G GLU 266": "OE1" <-> "OE2" Residue "G GLU 293": "OE1" <-> "OE2" Residue "G GLU 296": "OE1" <-> "OE2" Residue "H GLU 39": "OE1" <-> "OE2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H ARG 143": "NH1" <-> "NH2" Residue "H ARG 146": "NH1" <-> "NH2" Residue "H TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 220": "OE1" <-> "OE2" Residue "H GLU 266": "OE1" <-> "OE2" Residue "H GLU 293": "OE1" <-> "OE2" Residue "H GLU 296": "OE1" <-> "OE2" Residue "I GLU 39": "OE1" <-> "OE2" Residue "I GLU 109": "OE1" <-> "OE2" Residue "I ARG 143": "NH1" <-> "NH2" Residue "I ARG 146": "NH1" <-> "NH2" Residue "I TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 220": "OE1" <-> "OE2" Residue "I GLU 266": "OE1" <-> "OE2" Residue "I GLU 293": "OE1" <-> "OE2" Residue "I GLU 296": "OE1" <-> "OE2" Residue "J GLU 39": "OE1" <-> "OE2" Residue "J GLU 109": "OE1" <-> "OE2" Residue "J ARG 143": "NH1" <-> "NH2" Residue "J ARG 146": "NH1" <-> "NH2" Residue "J TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 220": "OE1" <-> "OE2" Residue "J GLU 266": "OE1" <-> "OE2" Residue "J GLU 293": "OE1" <-> "OE2" Residue "J GLU 296": "OE1" <-> "OE2" Residue "K GLU 39": "OE1" <-> "OE2" Residue "K GLU 109": "OE1" <-> "OE2" Residue "K ARG 143": "NH1" <-> "NH2" Residue "K ARG 146": "NH1" <-> "NH2" Residue "K TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 220": "OE1" <-> "OE2" Residue "K GLU 266": "OE1" <-> "OE2" Residue "K GLU 293": "OE1" <-> "OE2" Residue "K GLU 296": "OE1" <-> "OE2" Residue "L GLU 39": "OE1" <-> "OE2" Residue "L GLU 109": "OE1" <-> "OE2" Residue "L ARG 143": "NH1" <-> "NH2" Residue "L ARG 146": "NH1" <-> "NH2" Residue "L TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 220": "OE1" <-> "OE2" Residue "L GLU 266": "OE1" <-> "OE2" Residue "L GLU 293": "OE1" <-> "OE2" Residue "L GLU 296": "OE1" <-> "OE2" Residue "M GLU 39": "OE1" <-> "OE2" Residue "M GLU 109": "OE1" <-> "OE2" Residue "M ARG 143": "NH1" <-> "NH2" Residue "M ARG 146": "NH1" <-> "NH2" Residue "M PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 220": "OE1" <-> "OE2" Residue "M GLU 266": "OE1" <-> "OE2" Residue "M GLU 293": "OE1" <-> "OE2" Residue "M GLU 296": "OE1" <-> "OE2" Residue "N GLU 39": "OE1" <-> "OE2" Residue "N GLU 109": "OE1" <-> "OE2" Residue "N ARG 143": "NH1" <-> "NH2" Residue "N ARG 146": "NH1" <-> "NH2" Residue "N TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 220": "OE1" <-> "OE2" Residue "N GLU 266": "OE1" <-> "OE2" Residue "N GLU 293": "OE1" <-> "OE2" Residue "N GLU 296": "OE1" <-> "OE2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 36392 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "B" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "C" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "D" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "E" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "F" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "G" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "H" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "I" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "J" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "K" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "L" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "M" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "N" Number of atoms: 2463 Number of conformers: 1 Conformer: "" Number of residues, atoms: 311, 2463 Classifications: {'peptide': 311} Link IDs: {'PTRANS': 16, 'TRANS': 294} Chain: "O" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 737 Classifications: {'DNA': 36} Link IDs: {'rna3p': 35} Chain: "P" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 739 Classifications: {'DNA': 36} Link IDs: {'rna3p': 35} Chain breaks: 2 Chain: "A" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 16.96, per 1000 atoms: 0.47 Number of scatterers: 36392 At special positions: 0 Unit cell: (147.882, 167.499, 155.427, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 154 16.00 P 114 15.00 O 7040 8.00 N 6304 7.00 C 22780 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 - 3.50 Amino acid : False - 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: 14.88 Conformation dependent library (CDL) restraints added in 6.6 seconds 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8204 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 196 helices and 14 sheets defined 44.1% alpha, 2.6% beta 33 base pairs and 63 stacking pairs defined. Time for finding SS restraints: 15.51 Creating SS restraints... Processing helix chain 'A' and resid 6 through 13 Processing helix chain 'A' and resid 20 through 33 Processing helix chain 'A' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA A 69 " --> pdb=" O GLN A 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA A 70 " --> pdb=" O ALA A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 100 Processing helix chain 'A' and resid 114 through 122 Processing helix chain 'A' and resid 137 through 139 No H-bonds generated for 'chain 'A' and resid 137 through 139' Processing helix chain 'A' and resid 150 through 161 Processing helix chain 'A' and resid 172 through 178 removed outlier: 3.900A pdb=" N LYS A 175 " --> pdb=" O PRO A 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL A 176 " --> pdb=" O TYR A 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL A 177 " --> pdb=" O SER A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 187 Processing helix chain 'A' and resid 205 through 216 Processing helix chain 'A' and resid 230 through 237 Processing helix chain 'A' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU A 255 " --> pdb=" O GLN A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 269 through 275 Processing helix chain 'A' and resid 296 through 299 Processing helix chain 'B' and resid 6 through 13 Processing helix chain 'B' and resid 20 through 33 Processing helix chain 'B' and resid 55 through 73 removed outlier: 7.002A pdb=" N ALA B 69 " --> pdb=" O GLN B 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA B 70 " --> pdb=" O ALA B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 100 Processing helix chain 'B' and resid 114 through 122 Processing helix chain 'B' and resid 137 through 139 No H-bonds generated for 'chain 'B' and resid 137 through 139' Processing helix chain 'B' and resid 150 through 161 Processing helix chain 'B' and resid 172 through 178 removed outlier: 3.898A pdb=" N LYS B 175 " --> pdb=" O PRO B 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL B 176 " --> pdb=" O TYR B 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL B 177 " --> pdb=" O SER B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 182 through 187 Processing helix chain 'B' and resid 205 through 216 Processing helix chain 'B' and resid 230 through 237 Processing helix chain 'B' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU B 255 " --> pdb=" O GLN B 251 " (cutoff:3.500A) Processing helix chain 'B' and resid 269 through 275 Processing helix chain 'B' and resid 296 through 299 Processing helix chain 'C' and resid 6 through 13 Processing helix chain 'C' and resid 20 through 33 Processing helix chain 'C' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA C 69 " --> pdb=" O GLN C 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA C 70 " --> pdb=" O ALA C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 100 Processing helix chain 'C' and resid 114 through 122 Processing helix chain 'C' and resid 137 through 139 No H-bonds generated for 'chain 'C' and resid 137 through 139' Processing helix chain 'C' and resid 150 through 161 Processing helix chain 'C' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS C 175 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL C 176 " --> pdb=" O TYR C 173 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL C 177 " --> pdb=" O SER C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 182 through 187 Processing helix chain 'C' and resid 205 through 216 Processing helix chain 'C' and resid 230 through 237 Processing helix chain 'C' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU C 255 " --> pdb=" O GLN C 251 " (cutoff:3.500A) Processing helix chain 'C' and resid 269 through 275 Processing helix chain 'C' and resid 296 through 299 Processing helix chain 'D' and resid 6 through 13 Processing helix chain 'D' and resid 20 through 33 Processing helix chain 'D' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA D 70 " --> pdb=" O ALA D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 100 Processing helix chain 'D' and resid 114 through 122 Processing helix chain 'D' and resid 137 through 139 No H-bonds generated for 'chain 'D' and resid 137 through 139' Processing helix chain 'D' and resid 150 through 161 Processing helix chain 'D' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS D 175 " --> pdb=" O PRO D 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL D 176 " --> pdb=" O TYR D 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL D 177 " --> pdb=" O SER D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 187 Processing helix chain 'D' and resid 205 through 216 Processing helix chain 'D' and resid 230 through 237 Processing helix chain 'D' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU D 255 " --> pdb=" O GLN D 251 " (cutoff:3.500A) Processing helix chain 'D' and resid 269 through 275 Processing helix chain 'D' and resid 296 through 299 Processing helix chain 'E' and resid 6 through 13 Processing helix chain 'E' and resid 20 through 33 Processing helix chain 'E' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA E 69 " --> pdb=" O GLN E 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA E 70 " --> pdb=" O ALA E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 100 Processing helix chain 'E' and resid 114 through 122 Processing helix chain 'E' and resid 137 through 139 No H-bonds generated for 'chain 'E' and resid 137 through 139' Processing helix chain 'E' and resid 150 through 161 Processing helix chain 'E' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS E 175 " --> pdb=" O PRO E 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL E 176 " --> pdb=" O TYR E 173 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL E 177 " --> pdb=" O SER E 174 " (cutoff:3.500A) Processing helix chain 'E' and resid 182 through 187 Processing helix chain 'E' and resid 205 through 216 Processing helix chain 'E' and resid 230 through 237 Processing helix chain 'E' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU E 255 " --> pdb=" O GLN E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 269 through 275 Processing helix chain 'E' and resid 296 through 299 Processing helix chain 'F' and resid 6 through 13 Processing helix chain 'F' and resid 20 through 33 Processing helix chain 'F' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA F 69 " --> pdb=" O GLN F 65 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N ALA F 70 " --> pdb=" O ALA F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 100 Processing helix chain 'F' and resid 114 through 122 Processing helix chain 'F' and resid 137 through 139 No H-bonds generated for 'chain 'F' and resid 137 through 139' Processing helix chain 'F' and resid 150 through 161 Processing helix chain 'F' and resid 172 through 178 removed outlier: 3.898A pdb=" N LYS F 175 " --> pdb=" O PRO F 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL F 176 " --> pdb=" O TYR F 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL F 177 " --> pdb=" O SER F 174 " (cutoff:3.500A) Processing helix chain 'F' and resid 182 through 187 Processing helix chain 'F' and resid 205 through 216 Processing helix chain 'F' and resid 230 through 237 Processing helix chain 'F' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU F 255 " --> pdb=" O GLN F 251 " (cutoff:3.500A) Processing helix chain 'F' and resid 269 through 275 Processing helix chain 'F' and resid 296 through 299 Processing helix chain 'G' and resid 6 through 13 Processing helix chain 'G' and resid 20 through 33 Processing helix chain 'G' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA G 69 " --> pdb=" O GLN G 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA G 70 " --> pdb=" O ALA G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 90 through 100 Processing helix chain 'G' and resid 114 through 122 Processing helix chain 'G' and resid 137 through 139 No H-bonds generated for 'chain 'G' and resid 137 through 139' Processing helix chain 'G' and resid 150 through 161 Processing helix chain 'G' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS G 175 " --> pdb=" O PRO G 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL G 176 " --> pdb=" O TYR G 173 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL G 177 " --> pdb=" O SER G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 182 through 187 Processing helix chain 'G' and resid 205 through 216 Processing helix chain 'G' and resid 230 through 237 Processing helix chain 'G' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU G 255 " --> pdb=" O GLN G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 269 through 275 Processing helix chain 'G' and resid 296 through 299 Processing helix chain 'H' and resid 6 through 13 Processing helix chain 'H' and resid 20 through 33 Processing helix chain 'H' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA H 69 " --> pdb=" O GLN H 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 90 through 100 Processing helix chain 'H' and resid 114 through 122 Processing helix chain 'H' and resid 137 through 139 No H-bonds generated for 'chain 'H' and resid 137 through 139' Processing helix chain 'H' and resid 150 through 161 Processing helix chain 'H' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS H 175 " --> pdb=" O PRO H 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL H 176 " --> pdb=" O TYR H 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL H 177 " --> pdb=" O SER H 174 " (cutoff:3.500A) Processing helix chain 'H' and resid 182 through 187 Processing helix chain 'H' and resid 205 through 216 Processing helix chain 'H' and resid 230 through 237 Processing helix chain 'H' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU H 255 " --> pdb=" O GLN H 251 " (cutoff:3.500A) Processing helix chain 'H' and resid 269 through 275 Processing helix chain 'H' and resid 296 through 299 Processing helix chain 'I' and resid 6 through 13 Processing helix chain 'I' and resid 20 through 33 Processing helix chain 'I' and resid 55 through 73 removed outlier: 7.002A pdb=" N ALA I 69 " --> pdb=" O GLN I 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA I 70 " --> pdb=" O ALA I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 90 through 100 Processing helix chain 'I' and resid 114 through 122 Processing helix chain 'I' and resid 137 through 139 No H-bonds generated for 'chain 'I' and resid 137 through 139' Processing helix chain 'I' and resid 150 through 161 Processing helix chain 'I' and resid 172 through 178 removed outlier: 3.898A pdb=" N LYS I 175 " --> pdb=" O PRO I 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL I 176 " --> pdb=" O TYR I 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL I 177 " --> pdb=" O SER I 174 " (cutoff:3.500A) Processing helix chain 'I' and resid 182 through 187 Processing helix chain 'I' and resid 205 through 216 Processing helix chain 'I' and resid 230 through 237 Processing helix chain 'I' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU I 255 " --> pdb=" O GLN I 251 " (cutoff:3.500A) Processing helix chain 'I' and resid 269 through 275 Processing helix chain 'I' and resid 296 through 299 Processing helix chain 'J' and resid 6 through 13 Processing helix chain 'J' and resid 20 through 33 Processing helix chain 'J' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA J 69 " --> pdb=" O GLN J 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 90 through 100 Processing helix chain 'J' and resid 114 through 122 Processing helix chain 'J' and resid 137 through 139 No H-bonds generated for 'chain 'J' and resid 137 through 139' Processing helix chain 'J' and resid 150 through 161 Processing helix chain 'J' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS J 175 " --> pdb=" O PRO J 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL J 176 " --> pdb=" O TYR J 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL J 177 " --> pdb=" O SER J 174 " (cutoff:3.500A) Processing helix chain 'J' and resid 182 through 187 Processing helix chain 'J' and resid 205 through 216 Processing helix chain 'J' and resid 230 through 237 Processing helix chain 'J' and resid 242 through 258 removed outlier: 3.589A pdb=" N GLU J 255 " --> pdb=" O GLN J 251 " (cutoff:3.500A) Processing helix chain 'J' and resid 269 through 275 Processing helix chain 'J' and resid 296 through 299 Processing helix chain 'K' and resid 6 through 13 Processing helix chain 'K' and resid 20 through 33 Processing helix chain 'K' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA K 69 " --> pdb=" O GLN K 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA K 70 " --> pdb=" O ALA K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 90 through 100 Processing helix chain 'K' and resid 114 through 122 Processing helix chain 'K' and resid 137 through 139 No H-bonds generated for 'chain 'K' and resid 137 through 139' Processing helix chain 'K' and resid 150 through 161 Processing helix chain 'K' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS K 175 " --> pdb=" O PRO K 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL K 176 " --> pdb=" O TYR K 173 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL K 177 " --> pdb=" O SER K 174 " (cutoff:3.500A) Processing helix chain 'K' and resid 182 through 187 Processing helix chain 'K' and resid 205 through 216 Processing helix chain 'K' and resid 230 through 237 Processing helix chain 'K' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU K 255 " --> pdb=" O GLN K 251 " (cutoff:3.500A) Processing helix chain 'K' and resid 269 through 275 Processing helix chain 'K' and resid 296 through 299 Processing helix chain 'L' and resid 6 through 13 Processing helix chain 'L' and resid 20 through 33 Processing helix chain 'L' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA L 69 " --> pdb=" O GLN L 65 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ALA L 70 " --> pdb=" O ALA L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 90 through 100 Processing helix chain 'L' and resid 114 through 122 Processing helix chain 'L' and resid 137 through 139 No H-bonds generated for 'chain 'L' and resid 137 through 139' Processing helix chain 'L' and resid 150 through 161 Processing helix chain 'L' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS L 175 " --> pdb=" O PRO L 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL L 176 " --> pdb=" O TYR L 173 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL L 177 " --> pdb=" O SER L 174 " (cutoff:3.500A) Processing helix chain 'L' and resid 182 through 187 Processing helix chain 'L' and resid 205 through 216 Processing helix chain 'L' and resid 230 through 237 Processing helix chain 'L' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU L 255 " --> pdb=" O GLN L 251 " (cutoff:3.500A) Processing helix chain 'L' and resid 269 through 275 Processing helix chain 'L' and resid 296 through 299 Processing helix chain 'M' and resid 6 through 13 Processing helix chain 'M' and resid 20 through 33 Processing helix chain 'M' and resid 55 through 73 removed outlier: 7.001A pdb=" N ALA M 69 " --> pdb=" O GLN M 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA M 70 " --> pdb=" O ALA M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 100 Processing helix chain 'M' and resid 114 through 122 Processing helix chain 'M' and resid 137 through 139 No H-bonds generated for 'chain 'M' and resid 137 through 139' Processing helix chain 'M' and resid 150 through 161 Processing helix chain 'M' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS M 175 " --> pdb=" O PRO M 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL M 176 " --> pdb=" O TYR M 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL M 177 " --> pdb=" O SER M 174 " (cutoff:3.500A) Processing helix chain 'M' and resid 182 through 187 Processing helix chain 'M' and resid 205 through 216 Processing helix chain 'M' and resid 230 through 237 Processing helix chain 'M' and resid 242 through 258 removed outlier: 3.589A pdb=" N GLU M 255 " --> pdb=" O GLN M 251 " (cutoff:3.500A) Processing helix chain 'M' and resid 269 through 275 Processing helix chain 'M' and resid 296 through 299 Processing helix chain 'N' and resid 6 through 13 Processing helix chain 'N' and resid 20 through 33 Processing helix chain 'N' and resid 55 through 73 removed outlier: 7.002A pdb=" N ALA N 69 " --> pdb=" O GLN N 65 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N ALA N 70 " --> pdb=" O ALA N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 100 Processing helix chain 'N' and resid 114 through 122 Processing helix chain 'N' and resid 137 through 139 No H-bonds generated for 'chain 'N' and resid 137 through 139' Processing helix chain 'N' and resid 150 through 161 Processing helix chain 'N' and resid 172 through 178 removed outlier: 3.899A pdb=" N LYS N 175 " --> pdb=" O PRO N 172 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL N 176 " --> pdb=" O TYR N 173 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL N 177 " --> pdb=" O SER N 174 " (cutoff:3.500A) Processing helix chain 'N' and resid 182 through 187 Processing helix chain 'N' and resid 205 through 216 Processing helix chain 'N' and resid 230 through 237 Processing helix chain 'N' and resid 242 through 258 removed outlier: 3.590A pdb=" N GLU N 255 " --> pdb=" O GLN N 251 " (cutoff:3.500A) Processing helix chain 'N' and resid 269 through 275 Processing helix chain 'N' and resid 296 through 299 Processing sheet with id= A, first strand: chain 'A' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU A 130 " --> pdb=" O LEU A 80 " (cutoff:3.500A) removed outlier: 8.221A pdb=" N ILE A 82 " --> pdb=" O LEU A 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE A 132 " --> pdb=" O ILE A 82 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 79 through 82 removed outlier: 7.007A pdb=" N LEU B 130 " --> pdb=" O LEU B 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE B 82 " --> pdb=" O LEU B 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE B 132 " --> pdb=" O ILE B 82 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 79 through 82 removed outlier: 7.005A pdb=" N LEU C 130 " --> pdb=" O LEU C 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE C 82 " --> pdb=" O LEU C 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE C 132 " --> pdb=" O ILE C 82 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'D' and resid 79 through 82 removed outlier: 7.007A pdb=" N LEU D 130 " --> pdb=" O LEU D 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE D 82 " --> pdb=" O LEU D 130 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N ILE D 132 " --> pdb=" O ILE D 82 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'E' and resid 79 through 82 removed outlier: 7.007A pdb=" N LEU E 130 " --> pdb=" O LEU E 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE E 82 " --> pdb=" O LEU E 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE E 132 " --> pdb=" O ILE E 82 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'F' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU F 130 " --> pdb=" O LEU F 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE F 82 " --> pdb=" O LEU F 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE F 132 " --> pdb=" O ILE F 82 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'G' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU G 130 " --> pdb=" O LEU G 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE G 82 " --> pdb=" O LEU G 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE G 132 " --> pdb=" O ILE G 82 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'H' and resid 79 through 82 removed outlier: 7.007A pdb=" N LEU H 130 " --> pdb=" O LEU H 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE H 82 " --> pdb=" O LEU H 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE H 132 " --> pdb=" O ILE H 82 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'I' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU I 130 " --> pdb=" O LEU I 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE I 82 " --> pdb=" O LEU I 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE I 132 " --> pdb=" O ILE I 82 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU J 130 " --> pdb=" O LEU J 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE J 82 " --> pdb=" O LEU J 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE J 132 " --> pdb=" O ILE J 82 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'K' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU K 130 " --> pdb=" O LEU K 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE K 82 " --> pdb=" O LEU K 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE K 132 " --> pdb=" O ILE K 82 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'L' and resid 79 through 82 removed outlier: 7.007A pdb=" N LEU L 130 " --> pdb=" O LEU L 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE L 82 " --> pdb=" O LEU L 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE L 132 " --> pdb=" O ILE L 82 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'M' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU M 130 " --> pdb=" O LEU M 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE M 82 " --> pdb=" O LEU M 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE M 132 " --> pdb=" O ILE M 82 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'N' and resid 79 through 82 removed outlier: 7.006A pdb=" N LEU N 130 " --> pdb=" O LEU N 80 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ILE N 82 " --> pdb=" O LEU N 130 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE N 132 " --> pdb=" O ILE N 82 " (cutoff:3.500A) 1120 hydrogen bonds defined for protein. 3276 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 81 hydrogen bonds 162 hydrogen bond angles 0 basepair planarities 33 basepair parallelities 63 stacking parallelities Total time for adding SS restraints: 11.11 Time building geometry restraints manager: 16.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 9609 1.33 - 1.45: 6905 1.45 - 1.57: 20110 1.57 - 1.69: 378 1.69 - 1.81: 266 Bond restraints: 37268 Sorted by residual: bond pdb=" C4 ATP A 401 " pdb=" C5 ATP A 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.21e+01 bond pdb=" C4 ATP H 401 " pdb=" C5 ATP H 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.19e+01 bond pdb=" C4 ATP I 401 " pdb=" C5 ATP I 401 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.17e+01 bond pdb=" C4 ATP G 401 " pdb=" C5 ATP G 401 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.14e+01 bond pdb=" C4 ATP J 401 " pdb=" C5 ATP J 401 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.14e+01 ... (remaining 37263 not shown) Histogram of bond angle deviations from ideal: 98.45 - 105.90: 1568 105.90 - 113.35: 19435 113.35 - 120.80: 17960 120.80 - 128.25: 11431 128.25 - 135.70: 404 Bond angle restraints: 50798 Sorted by residual: angle pdb=" PB ATP A 401 " pdb=" O3B ATP A 401 " pdb=" PG ATP A 401 " ideal model delta sigma weight residual 139.87 118.01 21.86 1.00e+00 1.00e+00 4.78e+02 angle pdb=" PB ATP M 401 " pdb=" O3B ATP M 401 " pdb=" PG ATP M 401 " ideal model delta sigma weight residual 139.87 118.01 21.86 1.00e+00 1.00e+00 4.78e+02 angle pdb=" PB ATP L 401 " pdb=" O3B ATP L 401 " pdb=" PG ATP L 401 " ideal model delta sigma weight residual 139.87 118.03 21.84 1.00e+00 1.00e+00 4.77e+02 angle pdb=" PB ATP K 401 " pdb=" O3B ATP K 401 " pdb=" PG ATP K 401 " ideal model delta sigma weight residual 139.87 118.03 21.84 1.00e+00 1.00e+00 4.77e+02 angle pdb=" PB ATP H 401 " pdb=" O3B ATP H 401 " pdb=" PG ATP H 401 " ideal model delta sigma weight residual 139.87 118.04 21.83 1.00e+00 1.00e+00 4.76e+02 ... (remaining 50793 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.12: 18378 18.12 - 36.24: 2516 36.24 - 54.36: 1583 54.36 - 72.48: 253 72.48 - 90.60: 128 Dihedral angle restraints: 22858 sinusoidal: 10174 harmonic: 12684 Sorted by residual: dihedral pdb=" CA LEU D 105 " pdb=" C LEU D 105 " pdb=" N ALA D 106 " pdb=" CA ALA D 106 " ideal model delta harmonic sigma weight residual 180.00 141.71 38.29 0 5.00e+00 4.00e-02 5.86e+01 dihedral pdb=" CA LEU G 105 " pdb=" C LEU G 105 " pdb=" N ALA G 106 " pdb=" CA ALA G 106 " ideal model delta harmonic sigma weight residual 180.00 141.74 38.26 0 5.00e+00 4.00e-02 5.86e+01 dihedral pdb=" CA LEU F 105 " pdb=" C LEU F 105 " pdb=" N ALA F 106 " pdb=" CA ALA F 106 " ideal model delta harmonic sigma weight residual 180.00 141.76 38.24 0 5.00e+00 4.00e-02 5.85e+01 ... (remaining 22855 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.122: 5190 0.122 - 0.245: 444 0.245 - 0.367: 2 0.367 - 0.489: 28 0.489 - 0.612: 14 Chirality restraints: 5678 Sorted by residual: chirality pdb=" CB ILE L 77 " pdb=" CA ILE L 77 " pdb=" CG1 ILE L 77 " pdb=" CG2 ILE L 77 " both_signs ideal model delta sigma weight residual False 2.64 2.03 0.61 2.00e-01 2.50e+01 9.35e+00 chirality pdb=" CB ILE M 77 " pdb=" CA ILE M 77 " pdb=" CG1 ILE M 77 " pdb=" CG2 ILE M 77 " both_signs ideal model delta sigma weight residual False 2.64 2.04 0.61 2.00e-01 2.50e+01 9.29e+00 chirality pdb=" CB ILE I 77 " pdb=" CA ILE I 77 " pdb=" CG1 ILE I 77 " pdb=" CG2 ILE I 77 " both_signs ideal model delta sigma weight residual False 2.64 2.04 0.61 2.00e-01 2.50e+01 9.26e+00 ... (remaining 5675 not shown) Planarity restraints: 6232 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE K 206 " 0.029 2.00e-02 2.50e+03 2.56e-02 1.15e+01 pdb=" CG PHE K 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE K 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE K 206 " 0.005 2.00e-02 2.50e+03 pdb=" CE1 PHE K 206 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE K 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE K 206 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 206 " 0.029 2.00e-02 2.50e+03 2.55e-02 1.14e+01 pdb=" CG PHE D 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE D 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE D 206 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE D 206 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE D 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE D 206 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE L 206 " 0.029 2.00e-02 2.50e+03 2.55e-02 1.14e+01 pdb=" CG PHE L 206 " -0.059 2.00e-02 2.50e+03 pdb=" CD1 PHE L 206 " 0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE L 206 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE L 206 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE L 206 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE L 206 " 0.006 2.00e-02 2.50e+03 ... (remaining 6229 not shown) Histogram of nonbonded interaction distances: 1.08 - 1.84: 7 1.84 - 2.61: 604 2.61 - 3.37: 46781 3.37 - 4.14: 90419 4.14 - 4.90: 154094 Nonbonded interactions: 291905 Sorted by model distance: nonbonded pdb=" OE1 GLN E 200 " pdb=" CD1 LEU E 299 " model vdw 1.075 3.460 nonbonded pdb=" NE2 GLN C 200 " pdb=" CB LEU C 299 " model vdw 1.349 3.520 nonbonded pdb=" NE2 GLN H 200 " pdb=" CD2 TYR H 235 " model vdw 1.398 3.420 nonbonded pdb=" NE2 GLN C 200 " pdb=" CD1 LEU C 299 " model vdw 1.604 3.540 nonbonded pdb=" NE2 GLN C 200 " pdb=" CG LEU C 299 " model vdw 1.652 3.550 ... (remaining 291900 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' } 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: 0.820 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 4.140 Check model and map are aligned: 0.420 Set scattering table: 0.260 Process input model: 98.220 Find NCS groups from input model: 2.390 Set up NCS constraints: 0.320 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 109.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6545 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 : 0.009 0.082 37268 Z= 0.552 Angle : 1.769 21.862 50798 Z= 1.038 Chirality : 0.079 0.612 5678 Planarity : 0.009 0.058 6232 Dihedral : 22.520 90.602 14654 Min Nonbonded Distance : 1.075 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.05 % Favored : 88.95 % Rotamer: Outliers : 24.41 % Allowed : 17.56 % Favored : 58.02 % Cbeta Deviations : 0.34 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.66 (0.10), residues: 4326 helix: -3.36 (0.07), residues: 2324 sheet: -1.47 (0.30), residues: 406 loop : -2.80 (0.13), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP D 154 HIS 0.010 0.003 HIS G 138 PHE 0.059 0.006 PHE K 206 TYR 0.023 0.003 TYR M 199 ARG 0.024 0.003 ARG A 11 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2468 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 916 poor density : 1552 time to evaluate : 3.831 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: A 24 LYS cc_start: 0.8799 (tttt) cc_final: 0.8597 (tttp) REVERT: A 29 MET cc_start: 0.7615 (OUTLIER) cc_final: 0.6864 (ptp) REVERT: A 30 ASP cc_start: 0.7287 (m-30) cc_final: 0.7081 (m-30) REVERT: A 31 ARG cc_start: 0.7779 (ttt90) cc_final: 0.7532 (ttt90) REVERT: A 60 LYS cc_start: 0.8080 (mmmt) cc_final: 0.7552 (tppt) REVERT: A 62 TYR cc_start: 0.7364 (t80) cc_final: 0.6402 (t80) REVERT: A 65 GLN cc_start: 0.7922 (pt0) cc_final: 0.7594 (pp30) REVERT: A 89 LYS cc_start: 0.8137 (mmmt) cc_final: 0.7670 (mmmt) REVERT: A 91 VAL cc_start: 0.7382 (p) cc_final: 0.6931 (p) REVERT: A 92 ASP cc_start: 0.7518 (t0) cc_final: 0.7150 (t70) REVERT: A 100 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: A 112 LEU cc_start: 0.6226 (tp) cc_final: 0.6005 (tp) REVERT: A 119 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7389 (pp) REVERT: A 130 LEU cc_start: 0.8515 (tp) cc_final: 0.7500 (mt) REVERT: A 134 ASP cc_start: 0.5921 (OUTLIER) cc_final: 0.5562 (t70) REVERT: A 141 GLU cc_start: 0.5961 (tp30) cc_final: 0.5753 (tm-30) REVERT: A 157 MET cc_start: 0.8039 (ttp) cc_final: 0.7648 (ttp) REVERT: A 184 LEU cc_start: 0.7192 (mt) cc_final: 0.6654 (tp) REVERT: A 185 HIS cc_start: 0.7059 (t70) cc_final: 0.6253 (t-170) REVERT: A 208 THR cc_start: 0.8048 (OUTLIER) cc_final: 0.7185 (t) REVERT: A 210 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7523 (tt) REVERT: B 13 LYS cc_start: 0.8423 (tptt) cc_final: 0.8160 (tptt) REVERT: B 24 LYS cc_start: 0.7784 (tttt) cc_final: 0.7431 (ttpt) REVERT: B 26 LEU cc_start: 0.7854 (mt) cc_final: 0.7320 (tp) REVERT: B 28 TYR cc_start: 0.8106 (m-10) cc_final: 0.7567 (m-10) REVERT: B 46 MET cc_start: 0.6393 (tpt) cc_final: 0.5978 (tpp) REVERT: B 80 LEU cc_start: 0.8457 (mp) cc_final: 0.7682 (tt) REVERT: B 82 ILE cc_start: 0.7983 (mm) cc_final: 0.7759 (mm) REVERT: B 87 ASN cc_start: 0.7063 (m-40) cc_final: 0.6760 (m-40) REVERT: B 98 LEU cc_start: 0.6810 (tp) cc_final: 0.6443 (tp) REVERT: B 100 GLU cc_start: 0.6889 (OUTLIER) cc_final: 0.6575 (tm-30) REVERT: B 101 MET cc_start: 0.6377 (ppp) cc_final: 0.5773 (ppp) REVERT: B 129 LYS cc_start: 0.8568 (mmtt) cc_final: 0.8324 (ttpp) REVERT: B 134 ASP cc_start: 0.5991 (OUTLIER) cc_final: 0.5422 (t0) REVERT: B 151 VAL cc_start: 0.8368 (m) cc_final: 0.7679 (p) REVERT: B 157 MET cc_start: 0.7176 (ttp) cc_final: 0.6565 (ttp) REVERT: B 161 LYS cc_start: 0.7954 (mtmm) cc_final: 0.7380 (mtmm) REVERT: B 168 ILE cc_start: 0.7802 (mm) cc_final: 0.6600 (pt) REVERT: B 181 ASN cc_start: 0.7530 (t0) cc_final: 0.7115 (t0) REVERT: B 184 LEU cc_start: 0.8182 (mt) cc_final: 0.7743 (mm) REVERT: B 185 HIS cc_start: 0.7401 (t70) cc_final: 0.7000 (t70) REVERT: B 189 SER cc_start: 0.8472 (OUTLIER) cc_final: 0.8179 (p) REVERT: B 211 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7534 (pp20) REVERT: B 215 LYS cc_start: 0.8601 (pttp) cc_final: 0.8201 (pttp) REVERT: B 232 LYS cc_start: 0.6771 (OUTLIER) cc_final: 0.6230 (tptp) REVERT: B 248 LEU cc_start: 0.7465 (OUTLIER) cc_final: 0.6947 (tt) REVERT: B 258 ASP cc_start: 0.7061 (OUTLIER) cc_final: 0.6385 (m-30) REVERT: B 259 ASN cc_start: 0.5784 (p0) cc_final: 0.5549 (p0) REVERT: B 279 ASP cc_start: 0.6015 (OUTLIER) cc_final: 0.5418 (t0) REVERT: B 308 TRP cc_start: 0.5909 (m100) cc_final: 0.5698 (m100) REVERT: B 312 LEU cc_start: 0.6107 (OUTLIER) cc_final: 0.5600 (pt) REVERT: C 8 ARG cc_start: 0.7756 (mtm180) cc_final: 0.7341 (mtp85) REVERT: C 16 PHE cc_start: 0.7526 (t80) cc_final: 0.7040 (t80) REVERT: C 40 SER cc_start: 0.8320 (OUTLIER) cc_final: 0.7907 (p) REVERT: C 60 LYS cc_start: 0.7802 (mmmt) cc_final: 0.7317 (mmmt) REVERT: C 61 LYS cc_start: 0.8428 (tppt) cc_final: 0.8044 (tppt) REVERT: C 62 TYR cc_start: 0.7958 (t80) cc_final: 0.7695 (t80) REVERT: C 64 ASN cc_start: 0.8054 (OUTLIER) cc_final: 0.7842 (t0) REVERT: C 98 LEU cc_start: 0.7938 (tp) cc_final: 0.7675 (tp) REVERT: C 114 ARG cc_start: 0.7281 (ptp-170) cc_final: 0.6785 (mtm110) REVERT: C 122 LEU cc_start: 0.8243 (mt) cc_final: 0.8012 (mt) REVERT: C 128 VAL cc_start: 0.8817 (t) cc_final: 0.8508 (p) REVERT: C 131 ILE cc_start: 0.8601 (OUTLIER) cc_final: 0.8350 (mt) REVERT: C 143 ARG cc_start: 0.6422 (OUTLIER) cc_final: 0.5936 (ptt90) REVERT: C 153 ASN cc_start: 0.8252 (m-40) cc_final: 0.7388 (m-40) REVERT: C 161 LYS cc_start: 0.7982 (mtmm) cc_final: 0.7575 (ttmm) REVERT: C 166 ILE cc_start: 0.8362 (tp) cc_final: 0.8141 (tp) REVERT: C 178 LEU cc_start: 0.8343 (OUTLIER) cc_final: 0.8039 (mt) REVERT: C 181 ASN cc_start: 0.7902 (t0) cc_final: 0.6041 (t0) REVERT: C 185 HIS cc_start: 0.7419 (t70) cc_final: 0.7064 (t70) REVERT: C 207 LYS cc_start: 0.7600 (mmtt) cc_final: 0.7247 (mmtt) REVERT: C 210 LEU cc_start: 0.7558 (OUTLIER) cc_final: 0.7341 (mp) REVERT: C 211 GLU cc_start: 0.7222 (OUTLIER) cc_final: 0.6796 (pp20) REVERT: C 233 LYS cc_start: 0.7529 (OUTLIER) cc_final: 0.7181 (mtpp) REVERT: C 234 LEU cc_start: 0.6976 (OUTLIER) cc_final: 0.6583 (mt) REVERT: C 249 ILE cc_start: 0.8111 (OUTLIER) cc_final: 0.7720 (tp) REVERT: C 271 PHE cc_start: 0.7401 (t80) cc_final: 0.7174 (t80) REVERT: C 279 ASP cc_start: 0.6637 (OUTLIER) cc_final: 0.4992 (t0) REVERT: D 8 ARG cc_start: 0.7989 (mtm180) cc_final: 0.7734 (ptp-110) REVERT: D 13 LYS cc_start: 0.8045 (tptt) cc_final: 0.7631 (tptt) REVERT: D 16 PHE cc_start: 0.7328 (t80) cc_final: 0.6949 (t80) REVERT: D 19 THR cc_start: 0.8206 (t) cc_final: 0.7749 (t) REVERT: D 23 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7642 (mtm110) REVERT: D 39 GLU cc_start: 0.6550 (OUTLIER) cc_final: 0.5900 (mp0) REVERT: D 41 GLU cc_start: 0.7199 (OUTLIER) cc_final: 0.6790 (tp30) REVERT: D 45 MET cc_start: 0.6933 (ttm) cc_final: 0.5291 (ttm) REVERT: D 60 LYS cc_start: 0.8101 (mmmt) cc_final: 0.7773 (mtpp) REVERT: D 61 LYS cc_start: 0.8453 (tppt) cc_final: 0.7769 (tppt) REVERT: D 64 ASN cc_start: 0.8449 (OUTLIER) cc_final: 0.8169 (m-40) REVERT: D 86 ASP cc_start: 0.7255 (t70) cc_final: 0.6531 (t0) REVERT: D 87 ASN cc_start: 0.8267 (m-40) cc_final: 0.7939 (m110) REVERT: D 96 GLU cc_start: 0.7750 (pp20) cc_final: 0.7018 (tt0) REVERT: D 111 ASP cc_start: 0.5850 (m-30) cc_final: 0.5493 (m-30) REVERT: D 114 ARG cc_start: 0.7180 (ptp-170) cc_final: 0.6979 (ptp-170) REVERT: D 119 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8317 (tt) REVERT: D 134 ASP cc_start: 0.6471 (OUTLIER) cc_final: 0.6067 (t0) REVERT: D 137 GLN cc_start: 0.8530 (pm20) cc_final: 0.8326 (pm20) REVERT: D 146 ARG cc_start: 0.7308 (ptm160) cc_final: 0.6940 (ptm160) REVERT: D 166 ILE cc_start: 0.8545 (tp) cc_final: 0.8247 (tt) REVERT: D 168 ILE cc_start: 0.8450 (mm) cc_final: 0.7941 (mm) REVERT: D 173 TYR cc_start: 0.7994 (p90) cc_final: 0.7762 (p90) REVERT: D 175 LYS cc_start: 0.8381 (ptmt) cc_final: 0.7962 (tttt) REVERT: D 183 GLN cc_start: 0.8177 (mt0) cc_final: 0.7921 (mt0) REVERT: D 191 GLN cc_start: 0.7155 (mp10) cc_final: 0.6644 (mp10) REVERT: D 209 PHE cc_start: 0.7477 (t80) cc_final: 0.7167 (t80) REVERT: D 211 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7384 (pp20) REVERT: D 212 TYR cc_start: 0.7447 (m-10) cc_final: 0.7133 (m-10) REVERT: D 213 LEU cc_start: 0.7555 (tt) cc_final: 0.7301 (tp) REVERT: D 232 LYS cc_start: 0.6481 (OUTLIER) cc_final: 0.6023 (tttp) REVERT: D 237 PHE cc_start: 0.7309 (t80) cc_final: 0.7100 (t80) REVERT: D 250 TYR cc_start: 0.7678 (t80) cc_final: 0.7346 (t80) REVERT: D 258 ASP cc_start: 0.6726 (OUTLIER) cc_final: 0.6399 (m-30) REVERT: D 266 GLU cc_start: 0.6675 (OUTLIER) cc_final: 0.6353 (tp30) REVERT: D 271 PHE cc_start: 0.7695 (t80) cc_final: 0.7187 (t80) REVERT: D 275 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7483 (mp) REVERT: D 308 TRP cc_start: 0.7352 (m100) cc_final: 0.6477 (m100) REVERT: E 11 ARG cc_start: 0.7557 (OUTLIER) cc_final: 0.7242 (ttt-90) REVERT: E 19 THR cc_start: 0.7719 (t) cc_final: 0.7433 (t) REVERT: E 40 SER cc_start: 0.6878 (OUTLIER) cc_final: 0.6501 (p) REVERT: E 41 GLU cc_start: 0.6837 (OUTLIER) cc_final: 0.6610 (tp30) REVERT: E 59 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7612 (pt) REVERT: E 60 LYS cc_start: 0.8009 (mmmt) cc_final: 0.7747 (mmtp) REVERT: E 61 LYS cc_start: 0.8056 (tppt) cc_final: 0.7544 (tppt) REVERT: E 83 GLU cc_start: 0.6820 (pm20) cc_final: 0.6614 (pm20) REVERT: E 86 ASP cc_start: 0.6536 (t70) cc_final: 0.5998 (t70) REVERT: E 87 ASN cc_start: 0.7819 (m-40) cc_final: 0.7558 (m110) REVERT: E 112 LEU cc_start: 0.8704 (tp) cc_final: 0.8326 (tt) REVERT: E 118 ARG cc_start: 0.7491 (ttm170) cc_final: 0.7211 (mtp85) REVERT: E 137 GLN cc_start: 0.7885 (pm20) cc_final: 0.7302 (pm20) REVERT: E 141 GLU cc_start: 0.6940 (tp30) cc_final: 0.6673 (tm-30) REVERT: E 146 ARG cc_start: 0.7330 (ptm160) cc_final: 0.7090 (ttt90) REVERT: E 147 VAL cc_start: 0.8200 (OUTLIER) cc_final: 0.7927 (p) REVERT: E 153 ASN cc_start: 0.8375 (m-40) cc_final: 0.8160 (m-40) REVERT: E 156 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.7477 (ttpp) REVERT: E 157 MET cc_start: 0.7833 (ttp) cc_final: 0.7142 (mmm) REVERT: E 160 ASN cc_start: 0.7883 (m-40) cc_final: 0.7324 (m110) REVERT: E 161 LYS cc_start: 0.8222 (mtmm) cc_final: 0.8020 (mtmm) REVERT: E 173 TYR cc_start: 0.7933 (p90) cc_final: 0.7679 (p90) REVERT: E 175 LYS cc_start: 0.8362 (ptmt) cc_final: 0.7969 (ttpp) REVERT: E 185 HIS cc_start: 0.7906 (t70) cc_final: 0.7416 (t-170) REVERT: E 191 GLN cc_start: 0.7248 (mp10) cc_final: 0.6958 (mt0) REVERT: E 197 PHE cc_start: 0.6668 (m-10) cc_final: 0.6356 (m-80) REVERT: E 210 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.7594 (mt) REVERT: E 215 LYS cc_start: 0.8229 (pttp) cc_final: 0.8028 (pttp) REVERT: E 217 LEU cc_start: 0.8137 (mt) cc_final: 0.7779 (mp) REVERT: E 251 GLN cc_start: 0.8734 (mm-40) cc_final: 0.8513 (mm-40) REVERT: E 255 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7122 (tt0) REVERT: E 266 GLU cc_start: 0.6596 (OUTLIER) cc_final: 0.6295 (tp30) REVERT: E 282 ASN cc_start: 0.7084 (p0) cc_final: 0.6543 (p0) REVERT: E 296 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.6693 (tm-30) REVERT: F 23 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.7398 (ptt-90) REVERT: F 26 LEU cc_start: 0.7377 (mt) cc_final: 0.7071 (pp) REVERT: F 40 SER cc_start: 0.8419 (OUTLIER) cc_final: 0.8124 (p) REVERT: F 81 HIS cc_start: 0.7830 (t70) cc_final: 0.7513 (t-170) REVERT: F 89 LYS cc_start: 0.7444 (mmmt) cc_final: 0.7122 (mmmt) REVERT: F 91 VAL cc_start: 0.8720 (p) cc_final: 0.8460 (p) REVERT: F 95 ARG cc_start: 0.8191 (ptt180) cc_final: 0.7877 (mtp-110) REVERT: F 97 LEU cc_start: 0.8185 (tt) cc_final: 0.7810 (tp) REVERT: F 118 ARG cc_start: 0.7449 (ttm170) cc_final: 0.6985 (mtm180) REVERT: F 134 ASP cc_start: 0.6472 (OUTLIER) cc_final: 0.5979 (t0) REVERT: F 137 GLN cc_start: 0.7882 (pm20) cc_final: 0.7471 (pm20) REVERT: F 138 HIS cc_start: 0.7991 (m-70) cc_final: 0.7689 (m170) REVERT: F 146 ARG cc_start: 0.7242 (ptm160) cc_final: 0.6657 (ptm160) REVERT: F 150 GLN cc_start: 0.7143 (mm-40) cc_final: 0.6692 (mm-40) REVERT: F 155 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8234 (pp) REVERT: F 156 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: F 160 ASN cc_start: 0.8090 (m-40) cc_final: 0.7739 (m-40) REVERT: F 163 LYS cc_start: 0.7365 (OUTLIER) cc_final: 0.7123 (mptt) REVERT: F 165 PRO cc_start: 0.8835 (Cg_endo) cc_final: 0.8614 (Cg_exo) REVERT: F 171 MET cc_start: 0.7204 (OUTLIER) cc_final: 0.6717 (mmm) REVERT: F 175 LYS cc_start: 0.7942 (ptmt) cc_final: 0.7535 (ptpp) REVERT: F 191 GLN cc_start: 0.6250 (mp10) cc_final: 0.5726 (mp10) REVERT: F 194 LEU cc_start: 0.5867 (OUTLIER) cc_final: 0.5154 (mm) REVERT: F 230 LEU cc_start: 0.8003 (mp) cc_final: 0.7603 (tt) REVERT: F 233 LYS cc_start: 0.7745 (OUTLIER) cc_final: 0.7282 (mtmm) REVERT: F 234 LEU cc_start: 0.7562 (OUTLIER) cc_final: 0.7198 (mm) REVERT: F 241 ASN cc_start: 0.7801 (t0) cc_final: 0.6881 (t0) REVERT: F 248 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8163 (tp) REVERT: F 254 ILE cc_start: 0.8462 (tp) cc_final: 0.8174 (tp) REVERT: F 271 PHE cc_start: 0.7444 (t80) cc_final: 0.7052 (t80) REVERT: F 275 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7560 (mt) REVERT: F 298 MET cc_start: 0.8066 (OUTLIER) cc_final: 0.7794 (mmm) REVERT: F 308 TRP cc_start: 0.7615 (m100) cc_final: 0.7267 (m-10) REVERT: F 311 TYR cc_start: 0.7151 (t80) cc_final: 0.6935 (t80) REVERT: G 34 ASP cc_start: 0.4782 (OUTLIER) cc_final: 0.4233 (m-30) REVERT: G 60 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7134 (tptp) REVERT: G 61 LYS cc_start: 0.8184 (tppt) cc_final: 0.7336 (tppt) REVERT: G 62 TYR cc_start: 0.8076 (t80) cc_final: 0.7635 (t80) REVERT: G 92 ASP cc_start: 0.7928 (t0) cc_final: 0.7682 (t70) REVERT: G 98 LEU cc_start: 0.7016 (tp) cc_final: 0.6694 (tp) REVERT: G 99 VAL cc_start: 0.8245 (OUTLIER) cc_final: 0.7963 (m) REVERT: G 111 ASP cc_start: 0.6700 (m-30) cc_final: 0.6491 (m-30) REVERT: G 141 GLU cc_start: 0.6818 (tp30) cc_final: 0.6372 (tp30) REVERT: G 157 MET cc_start: 0.7929 (ttp) cc_final: 0.7601 (ttp) REVERT: G 161 LYS cc_start: 0.7656 (mtmm) cc_final: 0.7432 (mtmm) REVERT: G 171 MET cc_start: 0.7663 (OUTLIER) cc_final: 0.7460 (mmm) REVERT: G 210 LEU cc_start: 0.7750 (OUTLIER) cc_final: 0.7243 (mp) REVERT: G 214 ASP cc_start: 0.7188 (m-30) cc_final: 0.6771 (m-30) REVERT: G 232 LYS cc_start: 0.7023 (OUTLIER) cc_final: 0.6737 (tttp) REVERT: G 263 THR cc_start: 0.6905 (OUTLIER) cc_final: 0.6620 (m) REVERT: G 265 THR cc_start: 0.6695 (OUTLIER) cc_final: 0.6436 (p) REVERT: G 274 LYS cc_start: 0.7946 (mttt) cc_final: 0.7407 (mtmt) REVERT: G 275 LEU cc_start: 0.7830 (OUTLIER) cc_final: 0.7056 (mt) REVERT: G 284 TRP cc_start: 0.7618 (t60) cc_final: 0.7376 (t60) REVERT: G 285 LYS cc_start: 0.8897 (tptt) cc_final: 0.8524 (mmtt) REVERT: G 288 PHE cc_start: 0.7146 (m-80) cc_final: 0.6444 (m-10) REVERT: G 299 LEU cc_start: 0.8524 (mt) cc_final: 0.8025 (mt) REVERT: H 23 ARG cc_start: 0.7354 (OUTLIER) cc_final: 0.6732 (mtt90) REVERT: H 32 CYS cc_start: 0.7962 (OUTLIER) cc_final: 0.7670 (m) REVERT: H 39 GLU cc_start: 0.6471 (OUTLIER) cc_final: 0.6258 (mp0) REVERT: H 40 SER cc_start: 0.8241 (OUTLIER) cc_final: 0.8024 (p) REVERT: H 60 LYS cc_start: 0.8603 (mmmt) cc_final: 0.8190 (mtmm) REVERT: H 101 MET cc_start: 0.5669 (ppp) cc_final: 0.4754 (ppp) REVERT: H 153 ASN cc_start: 0.8152 (m-40) cc_final: 0.7820 (m-40) REVERT: H 183 GLN cc_start: 0.7014 (mt0) cc_final: 0.6747 (mp-120) REVERT: H 234 LEU cc_start: 0.5718 (OUTLIER) cc_final: 0.5486 (mt) REVERT: H 248 LEU cc_start: 0.7172 (OUTLIER) cc_final: 0.6623 (mp) REVERT: H 249 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6661 (mm) REVERT: I 23 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.7375 (mtt90) REVERT: I 40 SER cc_start: 0.7245 (OUTLIER) cc_final: 0.5157 (p) REVERT: I 41 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7162 (tp30) REVERT: I 61 LYS cc_start: 0.8217 (tppt) cc_final: 0.7580 (tppt) REVERT: I 100 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7506 (tm-30) REVERT: I 101 MET cc_start: 0.6581 (ppp) cc_final: 0.6343 (ppp) REVERT: I 105 LEU cc_start: 0.6404 (OUTLIER) cc_final: 0.6094 (tp) REVERT: I 112 LEU cc_start: 0.7754 (tp) cc_final: 0.7466 (tt) REVERT: I 119 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7930 (tt) REVERT: I 134 ASP cc_start: 0.6217 (OUTLIER) cc_final: 0.5902 (t0) REVERT: I 153 ASN cc_start: 0.8288 (m-40) cc_final: 0.7995 (m-40) REVERT: I 157 MET cc_start: 0.7156 (ttp) cc_final: 0.6816 (ttp) REVERT: I 161 LYS cc_start: 0.8139 (mtmm) cc_final: 0.7661 (ttmm) REVERT: I 167 VAL cc_start: 0.8441 (t) cc_final: 0.8136 (t) REVERT: I 168 ILE cc_start: 0.7229 (mm) cc_final: 0.6861 (mm) REVERT: I 169 PHE cc_start: 0.7111 (m-80) cc_final: 0.6732 (m-80) REVERT: I 171 MET cc_start: 0.7530 (OUTLIER) cc_final: 0.7211 (mmt) REVERT: I 175 LYS cc_start: 0.7559 (ptmt) cc_final: 0.6927 (ttpp) REVERT: I 179 GLN cc_start: 0.8595 (mt0) cc_final: 0.8061 (mt0) REVERT: I 194 LEU cc_start: 0.7950 (OUTLIER) cc_final: 0.7612 (tp) REVERT: I 208 THR cc_start: 0.6178 (OUTLIER) cc_final: 0.5521 (p) REVERT: I 233 LYS cc_start: 0.7637 (OUTLIER) cc_final: 0.7419 (tppt) REVERT: I 248 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7672 (tt) REVERT: I 279 ASP cc_start: 0.4228 (OUTLIER) cc_final: 0.3614 (p0) REVERT: J 31 ARG cc_start: 0.7274 (ttt90) cc_final: 0.6924 (tpt-90) REVERT: J 60 LYS cc_start: 0.8228 (mmmt) cc_final: 0.7442 (tptp) REVERT: J 84 LEU cc_start: 0.8261 (mt) cc_final: 0.7766 (mt) REVERT: J 89 LYS cc_start: 0.8327 (mmmt) cc_final: 0.7783 (ttmm) REVERT: J 97 LEU cc_start: 0.8512 (tt) cc_final: 0.8258 (tt) REVERT: J 98 LEU cc_start: 0.7624 (tp) cc_final: 0.7276 (tp) REVERT: J 105 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.7758 (tp) REVERT: J 112 LEU cc_start: 0.7760 (tp) cc_final: 0.7336 (pp) REVERT: J 115 LEU cc_start: 0.8054 (pp) cc_final: 0.7773 (pp) REVERT: J 119 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8184 (tt) REVERT: J 121 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7724 (pp20) REVERT: J 143 ARG cc_start: 0.6738 (OUTLIER) cc_final: 0.6193 (ptt180) REVERT: J 146 ARG cc_start: 0.7016 (ptm160) cc_final: 0.6781 (ptm160) REVERT: J 151 VAL cc_start: 0.8843 (m) cc_final: 0.8436 (t) REVERT: J 156 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7707 (mtmm) REVERT: J 157 MET cc_start: 0.7321 (ttp) cc_final: 0.6713 (ttp) REVERT: J 158 ILE cc_start: 0.8406 (tp) cc_final: 0.7965 (tt) REVERT: J 160 ASN cc_start: 0.8128 (m-40) cc_final: 0.7609 (m110) REVERT: J 161 LYS cc_start: 0.8368 (mtmm) cc_final: 0.7604 (mtmm) REVERT: J 175 LYS cc_start: 0.7889 (ptmt) cc_final: 0.7686 (ptpt) REVERT: J 181 ASN cc_start: 0.8347 (t0) cc_final: 0.8006 (t0) REVERT: J 184 LEU cc_start: 0.8280 (mt) cc_final: 0.7525 (mt) REVERT: J 220 GLU cc_start: 0.4938 (OUTLIER) cc_final: 0.4720 (pm20) REVERT: J 227 ASN cc_start: 0.7902 (m-40) cc_final: 0.6406 (m110) REVERT: J 257 ILE cc_start: 0.6875 (OUTLIER) cc_final: 0.6481 (mt) REVERT: J 258 ASP cc_start: 0.6611 (OUTLIER) cc_final: 0.6232 (m-30) REVERT: J 269 PHE cc_start: 0.6374 (t80) cc_final: 0.5964 (t80) REVERT: J 306 ILE cc_start: 0.7157 (OUTLIER) cc_final: 0.6926 (tp) REVERT: J 311 TYR cc_start: 0.6772 (t80) cc_final: 0.6234 (t80) REVERT: K 16 PHE cc_start: 0.7423 (t80) cc_final: 0.7034 (t80) REVERT: K 23 ARG cc_start: 0.7668 (OUTLIER) cc_final: 0.7310 (mtm110) REVERT: K 24 LYS cc_start: 0.8488 (tttt) cc_final: 0.8142 (ttmm) REVERT: K 26 LEU cc_start: 0.8766 (mt) cc_final: 0.8387 (mt) REVERT: K 29 MET cc_start: 0.7142 (OUTLIER) cc_final: 0.6537 (ptp) REVERT: K 30 ASP cc_start: 0.7312 (m-30) cc_final: 0.7105 (p0) REVERT: K 33 ARG cc_start: 0.7408 (ttp-170) cc_final: 0.7057 (ttp-170) REVERT: K 37 ASP cc_start: 0.7389 (p0) cc_final: 0.6848 (p0) REVERT: K 47 VAL cc_start: 0.7876 (t) cc_final: 0.7073 (t) REVERT: K 48 TYR cc_start: 0.7976 (m-80) cc_final: 0.7607 (m-10) REVERT: K 60 LYS cc_start: 0.8252 (mmmt) cc_final: 0.7737 (mmmt) REVERT: K 62 TYR cc_start: 0.7790 (t80) cc_final: 0.6627 (t80) REVERT: K 76 ILE cc_start: 0.7095 (mm) cc_final: 0.6874 (mm) REVERT: K 81 HIS cc_start: 0.6858 (t70) cc_final: 0.6657 (t70) REVERT: K 84 LEU cc_start: 0.8251 (mt) cc_final: 0.7953 (mt) REVERT: K 89 LYS cc_start: 0.8501 (mmmt) cc_final: 0.8081 (mmtm) REVERT: K 98 LEU cc_start: 0.8154 (tp) cc_final: 0.7778 (tt) REVERT: K 118 ARG cc_start: 0.7388 (ttm170) cc_final: 0.7050 (ttm170) REVERT: K 119 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7967 (pp) REVERT: K 122 LEU cc_start: 0.8981 (mt) cc_final: 0.8706 (tt) REVERT: K 133 ILE cc_start: 0.8359 (mt) cc_final: 0.7993 (mm) REVERT: K 153 ASN cc_start: 0.7393 (m-40) cc_final: 0.6657 (p0) REVERT: K 154 TRP cc_start: 0.8025 (t60) cc_final: 0.7692 (t60) REVERT: K 155 LEU cc_start: 0.7738 (OUTLIER) cc_final: 0.7472 (tt) REVERT: K 157 MET cc_start: 0.7826 (ttp) cc_final: 0.7601 (ttp) REVERT: K 168 ILE cc_start: 0.8039 (mm) cc_final: 0.7505 (mm) REVERT: K 175 LYS cc_start: 0.8029 (ptmt) cc_final: 0.7203 (pttp) REVERT: K 178 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8269 (mt) REVERT: K 241 ASN cc_start: 0.7387 (t0) cc_final: 0.7135 (t0) REVERT: K 254 ILE cc_start: 0.7832 (tp) cc_final: 0.7591 (tp) REVERT: K 257 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7408 (tp) REVERT: K 266 GLU cc_start: 0.5574 (OUTLIER) cc_final: 0.4871 (tp30) REVERT: K 279 ASP cc_start: 0.7457 (OUTLIER) cc_final: 0.6972 (p0) REVERT: K 285 LYS cc_start: 0.8133 (tptt) cc_final: 0.7875 (tptm) REVERT: L 11 ARG cc_start: 0.7586 (OUTLIER) cc_final: 0.7306 (ttp80) REVERT: L 23 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.7150 (mtm-85) REVERT: L 29 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.6614 (ptp) REVERT: L 30 ASP cc_start: 0.7574 (m-30) cc_final: 0.7296 (m-30) REVERT: L 60 LYS cc_start: 0.8496 (mmmt) cc_final: 0.8108 (mmmt) REVERT: L 62 TYR cc_start: 0.8119 (t80) cc_final: 0.6891 (t80) REVERT: L 65 GLN cc_start: 0.8233 (pt0) cc_final: 0.7872 (pp30) REVERT: L 100 GLU cc_start: 0.7246 (OUTLIER) cc_final: 0.6294 (tt0) REVERT: L 101 MET cc_start: 0.6423 (ppp) cc_final: 0.6211 (ppp) REVERT: L 112 LEU cc_start: 0.7578 (tp) cc_final: 0.7358 (tt) REVERT: L 118 ARG cc_start: 0.7337 (ttm170) cc_final: 0.6854 (mtm180) REVERT: L 133 ILE cc_start: 0.8128 (mt) cc_final: 0.7105 (tp) REVERT: L 151 VAL cc_start: 0.8140 (m) cc_final: 0.7902 (p) REVERT: L 153 ASN cc_start: 0.8537 (m-40) cc_final: 0.8220 (m-40) REVERT: L 157 MET cc_start: 0.7408 (ttp) cc_final: 0.7116 (ttp) REVERT: L 161 LYS cc_start: 0.7565 (mtmm) cc_final: 0.7027 (ptpp) REVERT: L 163 LYS cc_start: 0.7634 (OUTLIER) cc_final: 0.7138 (mttt) REVERT: L 168 ILE cc_start: 0.8311 (mm) cc_final: 0.7995 (mt) REVERT: L 175 LYS cc_start: 0.7876 (ptmt) cc_final: 0.7567 (ptpp) REVERT: L 193 GLU cc_start: 0.5925 (OUTLIER) cc_final: 0.5603 (tp30) REVERT: L 194 LEU cc_start: 0.7424 (OUTLIER) cc_final: 0.6586 (mt) REVERT: L 208 THR cc_start: 0.6729 (OUTLIER) cc_final: 0.5162 (p) REVERT: L 232 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7982 (tptt) REVERT: L 235 TYR cc_start: 0.7084 (t80) cc_final: 0.6624 (t80) REVERT: L 275 LEU cc_start: 0.7200 (OUTLIER) cc_final: 0.6633 (mp) REVERT: L 279 ASP cc_start: 0.7064 (OUTLIER) cc_final: 0.6270 (p0) REVERT: M 23 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7961 (ptt-90) REVERT: M 26 LEU cc_start: 0.8252 (mt) cc_final: 0.7784 (mm) REVERT: M 29 MET cc_start: 0.7160 (OUTLIER) cc_final: 0.6040 (ptt) REVERT: M 35 LEU cc_start: 0.8431 (tp) cc_final: 0.8036 (tp) REVERT: M 48 TYR cc_start: 0.5337 (m-80) cc_final: 0.4929 (m-80) REVERT: M 55 LYS cc_start: 0.8061 (mtmt) cc_final: 0.7783 (mttp) REVERT: M 60 LYS cc_start: 0.8570 (mmmt) cc_final: 0.8145 (mmmt) REVERT: M 61 LYS cc_start: 0.8203 (tppt) cc_final: 0.7663 (tppt) REVERT: M 62 TYR cc_start: 0.8231 (t80) cc_final: 0.7860 (t80) REVERT: M 95 ARG cc_start: 0.8061 (ptt180) cc_final: 0.7433 (mtm110) REVERT: M 100 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7867 (tt0) REVERT: M 101 MET cc_start: 0.6307 (ppp) cc_final: 0.5514 (ppp) REVERT: M 134 ASP cc_start: 0.5766 (OUTLIER) cc_final: 0.5415 (t0) REVERT: M 136 PHE cc_start: 0.7558 (t80) cc_final: 0.7045 (t80) REVERT: M 149 THR cc_start: 0.7436 (OUTLIER) cc_final: 0.7114 (t) REVERT: M 153 ASN cc_start: 0.7418 (m-40) cc_final: 0.5958 (m-40) REVERT: M 154 TRP cc_start: 0.7611 (t60) cc_final: 0.7089 (t60) REVERT: M 175 LYS cc_start: 0.8119 (ptmt) cc_final: 0.7675 (mtmm) REVERT: M 178 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8337 (mp) REVERT: M 189 SER cc_start: 0.7660 (OUTLIER) cc_final: 0.7400 (p) REVERT: M 194 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7844 (tp) REVERT: M 208 THR cc_start: 0.7659 (OUTLIER) cc_final: 0.5965 (t) REVERT: M 212 TYR cc_start: 0.7015 (m-10) cc_final: 0.6226 (m-80) REVERT: M 225 LEU cc_start: 0.8390 (tp) cc_final: 0.8020 (tp) REVERT: M 232 LYS cc_start: 0.8227 (OUTLIER) cc_final: 0.7803 (tttp) REVERT: M 241 ASN cc_start: 0.7402 (t0) cc_final: 0.6960 (t0) REVERT: M 242 MET cc_start: 0.7507 (tpp) cc_final: 0.7149 (tpp) REVERT: M 245 LEU cc_start: 0.8296 (tt) cc_final: 0.7752 (pp) REVERT: M 248 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.7439 (tp) REVERT: M 255 GLU cc_start: 0.6991 (mt-10) cc_final: 0.6589 (tt0) REVERT: M 271 PHE cc_start: 0.7141 (t80) cc_final: 0.6265 (t80) REVERT: M 275 LEU cc_start: 0.8482 (OUTLIER) cc_final: 0.8152 (mp) REVERT: M 279 ASP cc_start: 0.6316 (OUTLIER) cc_final: 0.5383 (t0) REVERT: M 285 LYS cc_start: 0.8669 (tptt) cc_final: 0.8380 (mptt) REVERT: M 295 THR cc_start: 0.8404 (p) cc_final: 0.7723 (p) REVERT: M 296 GLU cc_start: 0.6935 (OUTLIER) cc_final: 0.6697 (tm-30) REVERT: N 23 ARG cc_start: 0.8177 (OUTLIER) cc_final: 0.7787 (mtt90) REVERT: N 41 GLU cc_start: 0.6270 (OUTLIER) cc_final: 0.5981 (tp30) REVERT: N 55 LYS cc_start: 0.7715 (mtmt) cc_final: 0.7291 (mtmt) REVERT: N 58 VAL cc_start: 0.6689 (t) cc_final: 0.6419 (t) REVERT: N 138 HIS cc_start: 0.7344 (m-70) cc_final: 0.6926 (m170) REVERT: N 148 LEU cc_start: 0.6238 (pp) cc_final: 0.5320 (pp) REVERT: N 178 LEU cc_start: 0.7744 (OUTLIER) cc_final: 0.7489 (mp) REVERT: N 212 TYR cc_start: 0.8091 (m-10) cc_final: 0.7845 (m-80) REVERT: N 213 LEU cc_start: 0.8793 (tt) cc_final: 0.8367 (tt) REVERT: N 230 LEU cc_start: 0.7115 (mp) cc_final: 0.6875 (tt) REVERT: N 234 LEU cc_start: 0.7373 (OUTLIER) cc_final: 0.7095 (mt) REVERT: N 237 PHE cc_start: 0.6669 (t80) cc_final: 0.5841 (t80) REVERT: N 271 PHE cc_start: 0.7196 (t80) cc_final: 0.6839 (t80) REVERT: N 279 ASP cc_start: 0.7104 (OUTLIER) cc_final: 0.5537 (p0) REVERT: N 295 THR cc_start: 0.6849 (p) cc_final: 0.6475 (p) outliers start: 916 outliers final: 369 residues processed: 2142 average time/residue: 0.5506 time to fit residues: 1814.8363 Evaluate side-chains 1869 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 1366 time to evaluate : 3.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ARG Chi-restraints excluded: chain A residue 23 ARG Chi-restraints excluded: chain A residue 29 MET Chi-restraints excluded: chain A residue 34 ASP Chi-restraints excluded: chain A residue 59 ILE Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 117 LYS Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 134 ASP Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 203 ARG Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain A residue 211 GLU Chi-restraints excluded: chain A residue 220 GLU Chi-restraints excluded: chain A residue 228 GLU Chi-restraints excluded: chain A residue 233 LYS Chi-restraints excluded: chain A residue 260 GLN Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 263 THR Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 266 GLU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 289 GLU Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 23 ARG Chi-restraints excluded: chain B residue 29 MET Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 64 ASN Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 117 LYS Chi-restraints excluded: chain B residue 134 ASP Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 171 MET Chi-restraints excluded: chain B residue 189 SER Chi-restraints excluded: chain B residue 203 ARG Chi-restraints excluded: chain B residue 210 LEU Chi-restraints excluded: chain B residue 211 GLU Chi-restraints excluded: chain B residue 220 GLU Chi-restraints excluded: chain B residue 232 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 260 GLN Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 266 GLU Chi-restraints excluded: chain B residue 277 SER Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain B residue 296 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain B residue 306 ILE Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain B residue 312 LEU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 29 MET Chi-restraints excluded: chain C residue 34 ASP Chi-restraints excluded: chain C residue 39 GLU Chi-restraints excluded: chain C residue 40 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 63 LEU Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 117 LYS Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 143 ARG Chi-restraints excluded: chain C residue 149 THR Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 156 LYS Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 203 ARG Chi-restraints excluded: chain C residue 210 LEU Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 220 GLU Chi-restraints excluded: chain C residue 233 LYS Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 249 ILE Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 260 GLN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 266 GLU Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 279 ASP Chi-restraints excluded: chain C residue 289 GLU Chi-restraints excluded: chain C residue 293 GLU Chi-restraints excluded: chain C residue 309 GLU Chi-restraints excluded: chain C residue 312 LEU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 23 ARG Chi-restraints excluded: chain D residue 34 ASP Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 63 LEU Chi-restraints excluded: chain D residue 64 ASN Chi-restraints excluded: chain D residue 100 GLU Chi-restraints excluded: chain D residue 117 LYS Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 134 ASP Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 171 MET Chi-restraints excluded: chain D residue 203 ARG Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain D residue 211 GLU Chi-restraints excluded: chain D residue 228 GLU Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 260 GLN Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain D residue 266 GLU Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 289 GLU Chi-restraints excluded: chain D residue 293 GLU Chi-restraints excluded: chain D residue 309 GLU Chi-restraints excluded: chain D residue 312 LEU Chi-restraints excluded: chain E residue 11 ARG Chi-restraints excluded: chain E residue 32 CYS Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 40 SER Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 59 ILE Chi-restraints excluded: chain E residue 63 LEU Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 203 ARG Chi-restraints excluded: chain E residue 205 VAL Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 210 LEU Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 220 GLU Chi-restraints excluded: chain E residue 228 GLU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 260 GLN Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 266 GLU Chi-restraints excluded: chain E residue 277 SER Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain E residue 293 GLU Chi-restraints excluded: chain E residue 296 GLU Chi-restraints excluded: chain E residue 309 GLU Chi-restraints excluded: chain E residue 312 LEU Chi-restraints excluded: chain F residue 11 ARG Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 29 MET Chi-restraints excluded: chain F residue 32 CYS Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 40 SER Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 117 LYS Chi-restraints excluded: chain F residue 121 GLU Chi-restraints excluded: chain F residue 131 ILE Chi-restraints excluded: chain F residue 134 ASP Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 156 LYS Chi-restraints excluded: chain F residue 163 LYS Chi-restraints excluded: chain F residue 171 MET Chi-restraints excluded: chain F residue 193 GLU Chi-restraints excluded: chain F residue 194 LEU Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 203 ARG Chi-restraints excluded: chain F residue 211 GLU Chi-restraints excluded: chain F residue 220 GLU Chi-restraints excluded: chain F residue 228 GLU Chi-restraints excluded: chain F residue 232 LYS Chi-restraints excluded: chain F residue 233 LYS Chi-restraints excluded: chain F residue 234 LEU Chi-restraints excluded: chain F residue 248 LEU Chi-restraints excluded: chain F residue 257 ILE Chi-restraints excluded: chain F residue 260 GLN Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 266 GLU Chi-restraints excluded: chain F residue 275 LEU Chi-restraints excluded: chain F residue 289 GLU Chi-restraints excluded: chain F residue 298 MET Chi-restraints excluded: chain F residue 309 GLU Chi-restraints excluded: chain F residue 312 LEU Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 29 MET Chi-restraints excluded: chain G residue 32 CYS Chi-restraints excluded: chain G residue 34 ASP Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 40 SER Chi-restraints excluded: chain G residue 51 SER Chi-restraints excluded: chain G residue 59 ILE Chi-restraints excluded: chain G residue 63 LEU Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 119 LEU Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 143 ARG Chi-restraints excluded: chain G residue 155 LEU Chi-restraints excluded: chain G residue 163 LYS Chi-restraints excluded: chain G residue 171 MET Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 203 ARG Chi-restraints excluded: chain G residue 205 VAL Chi-restraints excluded: chain G residue 210 LEU Chi-restraints excluded: chain G residue 211 GLU Chi-restraints excluded: chain G residue 220 GLU Chi-restraints excluded: chain G residue 232 LYS Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 260 GLN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 263 THR Chi-restraints excluded: chain G residue 265 THR Chi-restraints excluded: chain G residue 266 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 277 SER Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 297 ASP Chi-restraints excluded: chain G residue 309 GLU Chi-restraints excluded: chain G residue 312 LEU Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 32 CYS Chi-restraints excluded: chain H residue 34 ASP Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 40 SER Chi-restraints excluded: chain H residue 51 SER Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 117 LYS Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 121 GLU Chi-restraints excluded: chain H residue 123 ILE Chi-restraints excluded: chain H residue 143 ARG Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 155 LEU Chi-restraints excluded: chain H residue 203 ARG Chi-restraints excluded: chain H residue 208 THR Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 232 LYS Chi-restraints excluded: chain H residue 233 LYS Chi-restraints excluded: chain H residue 234 LEU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 260 GLN Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 266 GLU Chi-restraints excluded: chain H residue 289 GLU Chi-restraints excluded: chain H residue 297 ASP Chi-restraints excluded: chain H residue 298 MET Chi-restraints excluded: chain H residue 309 GLU Chi-restraints excluded: chain H residue 312 LEU Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 23 ARG Chi-restraints excluded: chain I residue 29 MET Chi-restraints excluded: chain I residue 34 ASP Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 40 SER Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 105 LEU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 117 LYS Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 143 ARG Chi-restraints excluded: chain I residue 149 THR Chi-restraints excluded: chain I residue 155 LEU Chi-restraints excluded: chain I residue 171 MET Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 203 ARG Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 211 GLU Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 233 LYS Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 260 GLN Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain I residue 266 GLU Chi-restraints excluded: chain I residue 277 SER Chi-restraints excluded: chain I residue 279 ASP Chi-restraints excluded: chain I residue 289 GLU Chi-restraints excluded: chain I residue 306 ILE Chi-restraints excluded: chain I residue 309 GLU Chi-restraints excluded: chain J residue 23 ARG Chi-restraints excluded: chain J residue 29 MET Chi-restraints excluded: chain J residue 32 CYS Chi-restraints excluded: chain J residue 34 ASP Chi-restraints excluded: chain J residue 40 SER Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 117 LYS Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain J residue 121 GLU Chi-restraints excluded: chain J residue 143 ARG Chi-restraints excluded: chain J residue 156 LYS Chi-restraints excluded: chain J residue 171 MET Chi-restraints excluded: chain J residue 193 GLU Chi-restraints excluded: chain J residue 194 LEU Chi-restraints excluded: chain J residue 203 ARG Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 211 GLU Chi-restraints excluded: chain J residue 220 GLU Chi-restraints excluded: chain J residue 228 GLU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 249 ILE Chi-restraints excluded: chain J residue 257 ILE Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 260 GLN Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 266 GLU Chi-restraints excluded: chain J residue 277 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain J residue 306 ILE Chi-restraints excluded: chain J residue 309 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 23 ARG Chi-restraints excluded: chain K residue 29 MET Chi-restraints excluded: chain K residue 32 CYS Chi-restraints excluded: chain K residue 34 ASP Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 40 SER Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 117 LYS Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 143 ARG Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 194 LEU Chi-restraints excluded: chain K residue 203 ARG Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 220 GLU Chi-restraints excluded: chain K residue 228 GLU Chi-restraints excluded: chain K residue 233 LYS Chi-restraints excluded: chain K residue 248 LEU Chi-restraints excluded: chain K residue 257 ILE Chi-restraints excluded: chain K residue 260 GLN Chi-restraints excluded: chain K residue 262 GLU Chi-restraints excluded: chain K residue 266 GLU Chi-restraints excluded: chain K residue 277 SER Chi-restraints excluded: chain K residue 279 ASP Chi-restraints excluded: chain K residue 289 GLU Chi-restraints excluded: chain K residue 293 GLU Chi-restraints excluded: chain K residue 309 GLU Chi-restraints excluded: chain L residue 11 ARG Chi-restraints excluded: chain L residue 23 ARG Chi-restraints excluded: chain L residue 29 MET Chi-restraints excluded: chain L residue 34 ASP Chi-restraints excluded: chain L residue 39 GLU Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 63 LEU Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 117 LYS Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 155 LEU Chi-restraints excluded: chain L residue 156 LYS Chi-restraints excluded: chain L residue 163 LYS Chi-restraints excluded: chain L residue 171 MET Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 194 LEU Chi-restraints excluded: chain L residue 203 ARG Chi-restraints excluded: chain L residue 208 THR Chi-restraints excluded: chain L residue 211 GLU Chi-restraints excluded: chain L residue 220 GLU Chi-restraints excluded: chain L residue 228 GLU Chi-restraints excluded: chain L residue 232 LYS Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 257 ILE Chi-restraints excluded: chain L residue 260 GLN Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 263 THR Chi-restraints excluded: chain L residue 275 LEU Chi-restraints excluded: chain L residue 277 SER Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 286 ASN Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain L residue 297 ASP Chi-restraints excluded: chain L residue 309 GLU Chi-restraints excluded: chain L residue 312 LEU Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 29 MET Chi-restraints excluded: chain M residue 32 CYS Chi-restraints excluded: chain M residue 34 ASP Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 100 GLU Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 117 LYS Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 134 ASP Chi-restraints excluded: chain M residue 143 ARG Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 189 SER Chi-restraints excluded: chain M residue 193 GLU Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 203 ARG Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 210 LEU Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 220 GLU Chi-restraints excluded: chain M residue 232 LYS Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 257 ILE Chi-restraints excluded: chain M residue 260 GLN Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 277 SER Chi-restraints excluded: chain M residue 279 ASP Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain M residue 293 GLU Chi-restraints excluded: chain M residue 296 GLU Chi-restraints excluded: chain M residue 297 ASP Chi-restraints excluded: chain M residue 309 GLU Chi-restraints excluded: chain M residue 312 LEU Chi-restraints excluded: chain N residue 11 ARG Chi-restraints excluded: chain N residue 23 ARG Chi-restraints excluded: chain N residue 29 MET Chi-restraints excluded: chain N residue 32 CYS Chi-restraints excluded: chain N residue 39 GLU Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 63 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 117 LYS Chi-restraints excluded: chain N residue 119 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 155 LEU Chi-restraints excluded: chain N residue 156 LYS Chi-restraints excluded: chain N residue 178 LEU Chi-restraints excluded: chain N residue 203 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 220 GLU Chi-restraints excluded: chain N residue 228 GLU Chi-restraints excluded: chain N residue 233 LYS Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 249 ILE Chi-restraints excluded: chain N residue 260 GLN Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 279 ASP Chi-restraints excluded: chain N residue 289 GLU Chi-restraints excluded: chain N residue 296 GLU Chi-restraints excluded: chain N residue 309 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 371 optimal weight: 5.9990 chunk 333 optimal weight: 0.7980 chunk 185 optimal weight: 5.9990 chunk 113 optimal weight: 0.7980 chunk 224 optimal weight: 0.6980 chunk 178 optimal weight: 3.9990 chunk 344 optimal weight: 0.5980 chunk 133 optimal weight: 2.9990 chunk 209 optimal weight: 6.9990 chunk 256 optimal weight: 2.9990 chunk 399 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 64 ASN B 183 GLN B 241 ASN C 222 GLN C 231 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 65 GLN ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 179 GLN ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS K 191 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 181 ASN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 231 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6635 moved from start: 0.2776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 37268 Z= 0.246 Angle : 0.817 11.059 50798 Z= 0.419 Chirality : 0.047 0.275 5678 Planarity : 0.006 0.080 6232 Dihedral : 20.297 105.951 7271 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 15.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.33 % Favored : 92.67 % Rotamer: Outliers : 10.85 % Allowed : 26.92 % Favored : 62.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.27 (0.12), residues: 4326 helix: -1.94 (0.09), residues: 2352 sheet: -1.70 (0.28), residues: 476 loop : -2.40 (0.14), residues: 1498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 154 HIS 0.009 0.001 HIS N 185 PHE 0.027 0.002 PHE L 271 TYR 0.027 0.002 TYR H 62 ARG 0.011 0.001 ARG J 11 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1808 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1401 time to evaluate : 3.735 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: A 24 LYS cc_start: 0.9005 (tttt) cc_final: 0.8773 (tttp) REVERT: A 31 ARG cc_start: 0.8065 (ttt90) cc_final: 0.7748 (ttt90) REVERT: A 60 LYS cc_start: 0.8304 (mmmt) cc_final: 0.7924 (mttt) REVERT: A 79 VAL cc_start: 0.7548 (t) cc_final: 0.7305 (p) REVERT: A 89 LYS cc_start: 0.8206 (mmmt) cc_final: 0.7685 (mmmt) REVERT: A 100 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7209 (tt0) REVERT: A 117 LYS cc_start: 0.8463 (OUTLIER) cc_final: 0.8116 (tmtt) REVERT: A 141 GLU cc_start: 0.5959 (tp30) cc_final: 0.5561 (tp30) REVERT: A 157 MET cc_start: 0.8002 (ttp) cc_final: 0.7699 (ttp) REVERT: A 211 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7458 (pp20) REVERT: A 212 TYR cc_start: 0.7582 (m-10) cc_final: 0.7229 (m-10) REVERT: B 6 GLU cc_start: 0.8384 (pm20) cc_final: 0.7838 (pm20) REVERT: B 8 ARG cc_start: 0.7941 (mtm180) cc_final: 0.7557 (ptm160) REVERT: B 11 ARG cc_start: 0.7339 (OUTLIER) cc_final: 0.6605 (tmm-80) REVERT: B 24 LYS cc_start: 0.8174 (tttt) cc_final: 0.7864 (ttpt) REVERT: B 28 TYR cc_start: 0.7999 (m-10) cc_final: 0.7593 (m-10) REVERT: B 31 ARG cc_start: 0.7679 (ttt90) cc_final: 0.7431 (ttt90) REVERT: B 39 GLU cc_start: 0.6339 (OUTLIER) cc_final: 0.5840 (mp0) REVERT: B 41 GLU cc_start: 0.7317 (tp30) cc_final: 0.7099 (tp30) REVERT: B 117 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.8084 (tmtt) REVERT: B 121 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7236 (mm-30) REVERT: B 150 GLN cc_start: 0.7955 (mm110) cc_final: 0.7737 (mm110) REVERT: B 151 VAL cc_start: 0.8397 (m) cc_final: 0.8077 (p) REVERT: B 157 MET cc_start: 0.7180 (ttp) cc_final: 0.6755 (ttp) REVERT: B 161 LYS cc_start: 0.7824 (mtmm) cc_final: 0.6955 (mtmm) REVERT: B 168 ILE cc_start: 0.7784 (mm) cc_final: 0.7108 (mt) REVERT: B 171 MET cc_start: 0.6552 (mmm) cc_final: 0.6346 (mmm) REVERT: B 181 ASN cc_start: 0.7890 (t0) cc_final: 0.7508 (t0) REVERT: B 185 HIS cc_start: 0.7336 (t70) cc_final: 0.6801 (t70) REVERT: B 191 GLN cc_start: 0.8120 (OUTLIER) cc_final: 0.7907 (mp10) REVERT: B 210 LEU cc_start: 0.7733 (mt) cc_final: 0.7270 (mt) REVERT: B 248 LEU cc_start: 0.7200 (OUTLIER) cc_final: 0.6522 (pp) REVERT: B 251 GLN cc_start: 0.7866 (mm-40) cc_final: 0.7502 (mm110) REVERT: B 258 ASP cc_start: 0.7121 (OUTLIER) cc_final: 0.6410 (m-30) REVERT: B 308 TRP cc_start: 0.6056 (m100) cc_final: 0.5851 (m100) REVERT: C 8 ARG cc_start: 0.7803 (mtm180) cc_final: 0.7545 (ptm160) REVERT: C 14 ARG cc_start: 0.6675 (mtm110) cc_final: 0.6358 (mtm110) REVERT: C 16 PHE cc_start: 0.7595 (t80) cc_final: 0.7077 (t80) REVERT: C 24 LYS cc_start: 0.8148 (ttpp) cc_final: 0.7781 (ttpp) REVERT: C 31 ARG cc_start: 0.7859 (OUTLIER) cc_final: 0.7479 (ttm-80) REVERT: C 33 ARG cc_start: 0.7801 (mtp-110) cc_final: 0.7399 (ptm160) REVERT: C 39 GLU cc_start: 0.5887 (OUTLIER) cc_final: 0.5675 (mp0) REVERT: C 41 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6776 (tp30) REVERT: C 44 CYS cc_start: 0.7676 (m) cc_final: 0.7287 (m) REVERT: C 61 LYS cc_start: 0.8334 (tppt) cc_final: 0.8007 (tppt) REVERT: C 64 ASN cc_start: 0.8152 (OUTLIER) cc_final: 0.7951 (t0) REVERT: C 98 LEU cc_start: 0.8364 (tp) cc_final: 0.8064 (tp) REVERT: C 101 MET cc_start: 0.7147 (ppp) cc_final: 0.6927 (ppp) REVERT: C 112 LEU cc_start: 0.8141 (tp) cc_final: 0.7857 (tt) REVERT: C 122 LEU cc_start: 0.8429 (OUTLIER) cc_final: 0.8108 (mt) REVERT: C 131 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8409 (mt) REVERT: C 134 ASP cc_start: 0.6847 (m-30) cc_final: 0.6437 (m-30) REVERT: C 142 GLU cc_start: 0.5128 (mt-10) cc_final: 0.4921 (mt-10) REVERT: C 153 ASN cc_start: 0.8470 (m-40) cc_final: 0.7684 (m-40) REVERT: C 156 LYS cc_start: 0.8128 (ttpp) cc_final: 0.7597 (ttmm) REVERT: C 178 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8381 (mt) REVERT: C 189 SER cc_start: 0.7578 (OUTLIER) cc_final: 0.7307 (t) REVERT: C 210 LEU cc_start: 0.7744 (mt) cc_final: 0.7517 (mp) REVERT: C 211 GLU cc_start: 0.7157 (OUTLIER) cc_final: 0.6775 (pp20) REVERT: C 214 ASP cc_start: 0.8088 (t0) cc_final: 0.7861 (t0) REVERT: C 271 PHE cc_start: 0.7461 (t80) cc_final: 0.7187 (t80) REVERT: C 279 ASP cc_start: 0.6699 (p0) cc_final: 0.6340 (p0) REVERT: D 13 LYS cc_start: 0.8125 (tptt) cc_final: 0.7766 (tptt) REVERT: D 23 ARG cc_start: 0.7948 (mtm110) cc_final: 0.7694 (mtm110) REVERT: D 24 LYS cc_start: 0.8147 (tttt) cc_final: 0.7582 (ttpp) REVERT: D 36 SER cc_start: 0.8407 (m) cc_final: 0.7701 (p) REVERT: D 48 TYR cc_start: 0.7437 (m-80) cc_final: 0.7108 (m-80) REVERT: D 60 LYS cc_start: 0.8133 (mmmt) cc_final: 0.7732 (mtpp) REVERT: D 61 LYS cc_start: 0.8424 (tppt) cc_final: 0.7778 (tppt) REVERT: D 64 ASN cc_start: 0.8451 (OUTLIER) cc_final: 0.8132 (t0) REVERT: D 95 ARG cc_start: 0.8321 (ptp90) cc_final: 0.8013 (ptp-170) REVERT: D 96 GLU cc_start: 0.7903 (pp20) cc_final: 0.6964 (tm-30) REVERT: D 111 ASP cc_start: 0.5704 (m-30) cc_final: 0.5124 (m-30) REVERT: D 114 ARG cc_start: 0.7449 (ptp-170) cc_final: 0.7064 (ptp-170) REVERT: D 117 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.7002 (tmtt) REVERT: D 157 MET cc_start: 0.7502 (ttp) cc_final: 0.7268 (tmm) REVERT: D 159 LEU cc_start: 0.8340 (tp) cc_final: 0.8093 (tt) REVERT: D 168 ILE cc_start: 0.8404 (mm) cc_final: 0.8169 (mm) REVERT: D 173 TYR cc_start: 0.8000 (p90) cc_final: 0.7569 (p90) REVERT: D 176 VAL cc_start: 0.8600 (m) cc_final: 0.8386 (p) REVERT: D 183 GLN cc_start: 0.8311 (mt0) cc_final: 0.8004 (mt0) REVERT: D 191 GLN cc_start: 0.7421 (mp10) cc_final: 0.6737 (mp10) REVERT: D 209 PHE cc_start: 0.7777 (t80) cc_final: 0.7571 (t80) REVERT: D 213 LEU cc_start: 0.7463 (tt) cc_final: 0.7211 (tt) REVERT: D 234 LEU cc_start: 0.6772 (tt) cc_final: 0.6297 (mp) REVERT: D 237 PHE cc_start: 0.7189 (t80) cc_final: 0.6802 (t80) REVERT: D 250 TYR cc_start: 0.7710 (t80) cc_final: 0.7383 (t80) REVERT: D 258 ASP cc_start: 0.6769 (OUTLIER) cc_final: 0.6364 (m-30) REVERT: D 261 HIS cc_start: 0.6498 (m90) cc_final: 0.5765 (m-70) REVERT: D 271 PHE cc_start: 0.7785 (t80) cc_final: 0.7170 (t80) REVERT: D 275 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.6991 (mp) REVERT: D 308 TRP cc_start: 0.7523 (m100) cc_final: 0.6586 (m100) REVERT: E 23 ARG cc_start: 0.7343 (ptt-90) cc_final: 0.7079 (ptt-90) REVERT: E 24 LYS cc_start: 0.8053 (tmtt) cc_final: 0.7694 (tmtt) REVERT: E 31 ARG cc_start: 0.8506 (ttt90) cc_final: 0.8126 (mtp85) REVERT: E 37 ASP cc_start: 0.5921 (p0) cc_final: 0.5444 (p0) REVERT: E 39 GLU cc_start: 0.5727 (OUTLIER) cc_final: 0.5442 (mp0) REVERT: E 41 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.7009 (tp30) REVERT: E 60 LYS cc_start: 0.8027 (mmmt) cc_final: 0.7794 (mmtp) REVERT: E 61 LYS cc_start: 0.8107 (tppt) cc_final: 0.7708 (tppt) REVERT: E 83 GLU cc_start: 0.6733 (pm20) cc_final: 0.6505 (pm20) REVERT: E 118 ARG cc_start: 0.7584 (ttm170) cc_final: 0.7049 (mtp85) REVERT: E 146 ARG cc_start: 0.7314 (ptm160) cc_final: 0.6820 (ttt90) REVERT: E 156 LYS cc_start: 0.8170 (ttpp) cc_final: 0.7484 (ttpp) REVERT: E 160 ASN cc_start: 0.7364 (m-40) cc_final: 0.6948 (m-40) REVERT: E 163 LYS cc_start: 0.6368 (OUTLIER) cc_final: 0.5884 (ptpp) REVERT: E 175 LYS cc_start: 0.8381 (ptmt) cc_final: 0.7941 (ttpp) REVERT: E 176 VAL cc_start: 0.8028 (m) cc_final: 0.7528 (p) REVERT: E 187 ARG cc_start: 0.7001 (mtt-85) cc_final: 0.6751 (mtt180) REVERT: E 195 ARG cc_start: 0.6698 (mtp180) cc_final: 0.6189 (mtp180) REVERT: E 200 GLN cc_start: 0.6607 (OUTLIER) cc_final: 0.6133 (pp30) REVERT: E 210 LEU cc_start: 0.8338 (mt) cc_final: 0.7719 (mt) REVERT: E 211 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7108 (pp20) REVERT: E 217 LEU cc_start: 0.8116 (OUTLIER) cc_final: 0.7729 (mp) REVERT: E 233 LYS cc_start: 0.7555 (OUTLIER) cc_final: 0.7075 (pttm) REVERT: E 241 ASN cc_start: 0.7857 (t0) cc_final: 0.7070 (m110) REVERT: E 257 ILE cc_start: 0.7375 (OUTLIER) cc_final: 0.7158 (tp) REVERT: E 277 SER cc_start: 0.8016 (p) cc_final: 0.7576 (p) REVERT: E 282 ASN cc_start: 0.7363 (p0) cc_final: 0.6890 (p0) REVERT: F 8 ARG cc_start: 0.8276 (ttm-80) cc_final: 0.7991 (mmm-85) REVERT: F 11 ARG cc_start: 0.7093 (OUTLIER) cc_final: 0.6746 (tmt-80) REVERT: F 13 LYS cc_start: 0.8689 (tptt) cc_final: 0.8235 (tttm) REVERT: F 23 ARG cc_start: 0.8109 (mtm110) cc_final: 0.7555 (mtm180) REVERT: F 26 LEU cc_start: 0.7566 (mt) cc_final: 0.7223 (pp) REVERT: F 40 SER cc_start: 0.8009 (m) cc_final: 0.7529 (p) REVERT: F 45 MET cc_start: 0.7331 (ttm) cc_final: 0.7098 (ptp) REVERT: F 89 LYS cc_start: 0.7369 (mmmt) cc_final: 0.7110 (mmmt) REVERT: F 95 ARG cc_start: 0.8391 (ptt180) cc_final: 0.7816 (mtp-110) REVERT: F 96 GLU cc_start: 0.7642 (pp20) cc_final: 0.7098 (pp20) REVERT: F 117 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.7628 (mmtt) REVERT: F 146 ARG cc_start: 0.7050 (ptm160) cc_final: 0.6612 (ptm160) REVERT: F 150 GLN cc_start: 0.7142 (mm-40) cc_final: 0.6437 (mm-40) REVERT: F 153 ASN cc_start: 0.8022 (m-40) cc_final: 0.7657 (m110) REVERT: F 155 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8285 (mt) REVERT: F 156 LYS cc_start: 0.8402 (ttpp) cc_final: 0.7751 (ttmm) REVERT: F 157 MET cc_start: 0.8180 (ttp) cc_final: 0.7908 (ttp) REVERT: F 165 PRO cc_start: 0.8844 (Cg_endo) cc_final: 0.8571 (Cg_exo) REVERT: F 171 MET cc_start: 0.7259 (mmm) cc_final: 0.6707 (mmm) REVERT: F 175 LYS cc_start: 0.8045 (ptmt) cc_final: 0.7436 (ptpt) REVERT: F 179 GLN cc_start: 0.8205 (mt0) cc_final: 0.7694 (mt0) REVERT: F 191 GLN cc_start: 0.6095 (mp10) cc_final: 0.5837 (mp-120) REVERT: F 227 ASN cc_start: 0.7241 (t0) cc_final: 0.6749 (t0) REVERT: F 230 LEU cc_start: 0.8039 (mp) cc_final: 0.7401 (mt) REVERT: F 233 LYS cc_start: 0.7938 (pttm) cc_final: 0.7595 (mtpp) REVERT: F 237 PHE cc_start: 0.7609 (t80) cc_final: 0.7141 (t80) REVERT: F 241 ASN cc_start: 0.7830 (t0) cc_final: 0.7067 (t0) REVERT: F 255 GLU cc_start: 0.8062 (tt0) cc_final: 0.7787 (tt0) REVERT: F 271 PHE cc_start: 0.7588 (t80) cc_final: 0.7370 (t80) REVERT: F 308 TRP cc_start: 0.7480 (m100) cc_final: 0.7202 (m-10) REVERT: G 14 ARG cc_start: 0.7965 (ptp-170) cc_final: 0.7610 (mpp-170) REVERT: G 17 VAL cc_start: 0.8337 (t) cc_final: 0.8021 (m) REVERT: G 29 MET cc_start: 0.6774 (OUTLIER) cc_final: 0.6169 (ptp) REVERT: G 60 LYS cc_start: 0.8109 (mmmt) cc_final: 0.7349 (tptp) REVERT: G 61 LYS cc_start: 0.8274 (tppt) cc_final: 0.7322 (tppt) REVERT: G 111 ASP cc_start: 0.6579 (m-30) cc_final: 0.5281 (m-30) REVERT: G 134 ASP cc_start: 0.6182 (m-30) cc_final: 0.5703 (m-30) REVERT: G 141 GLU cc_start: 0.6992 (tp30) cc_final: 0.6473 (tp30) REVERT: G 157 MET cc_start: 0.7957 (ttp) cc_final: 0.7558 (ttp) REVERT: G 184 LEU cc_start: 0.6202 (OUTLIER) cc_final: 0.5382 (tt) REVERT: G 210 LEU cc_start: 0.7495 (mt) cc_final: 0.6988 (mp) REVERT: G 214 ASP cc_start: 0.7377 (m-30) cc_final: 0.6935 (m-30) REVERT: G 233 LYS cc_start: 0.7496 (OUTLIER) cc_final: 0.7117 (pttm) REVERT: G 265 THR cc_start: 0.6614 (OUTLIER) cc_final: 0.6392 (p) REVERT: G 274 LYS cc_start: 0.7892 (mttt) cc_final: 0.7355 (mtmt) REVERT: G 275 LEU cc_start: 0.7808 (OUTLIER) cc_final: 0.7379 (mt) REVERT: G 285 LYS cc_start: 0.8892 (tptt) cc_final: 0.8526 (mmtt) REVERT: G 288 PHE cc_start: 0.6697 (m-80) cc_final: 0.6046 (m-10) REVERT: H 11 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.7424 (tmt-80) REVERT: H 39 GLU cc_start: 0.6237 (OUTLIER) cc_final: 0.5893 (mp0) REVERT: H 47 VAL cc_start: 0.6411 (OUTLIER) cc_final: 0.4885 (t) REVERT: H 60 LYS cc_start: 0.8678 (mmmt) cc_final: 0.8263 (mtmm) REVERT: H 101 MET cc_start: 0.4783 (ppp) cc_final: 0.4268 (ppp) REVERT: H 118 ARG cc_start: 0.8231 (ttm170) cc_final: 0.7598 (ttm170) REVERT: H 128 VAL cc_start: 0.7340 (t) cc_final: 0.6441 (m) REVERT: H 153 ASN cc_start: 0.8158 (m-40) cc_final: 0.7928 (m-40) REVERT: H 154 TRP cc_start: 0.8239 (t-100) cc_final: 0.7618 (t-100) REVERT: H 168 ILE cc_start: 0.6827 (mm) cc_final: 0.5286 (mm) REVERT: H 248 LEU cc_start: 0.7247 (OUTLIER) cc_final: 0.6684 (mp) REVERT: H 289 GLU cc_start: 0.5051 (OUTLIER) cc_final: 0.4580 (mm-30) REVERT: I 61 LYS cc_start: 0.8190 (tppt) cc_final: 0.7641 (tppt) REVERT: I 82 ILE cc_start: 0.6212 (mm) cc_final: 0.5985 (mm) REVERT: I 95 ARG cc_start: 0.8060 (ttp80) cc_final: 0.7667 (ttp-110) REVERT: I 96 GLU cc_start: 0.7636 (OUTLIER) cc_final: 0.7254 (pt0) REVERT: I 100 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7172 (tm-30) REVERT: I 101 MET cc_start: 0.6792 (ppp) cc_final: 0.5930 (ppp) REVERT: I 122 LEU cc_start: 0.7043 (OUTLIER) cc_final: 0.6740 (tt) REVERT: I 138 HIS cc_start: 0.6077 (m170) cc_final: 0.5726 (m170) REVERT: I 156 LYS cc_start: 0.8504 (ttpp) cc_final: 0.8176 (ttpp) REVERT: I 161 LYS cc_start: 0.8148 (mtmm) cc_final: 0.7622 (ttmm) REVERT: I 169 PHE cc_start: 0.6843 (m-80) cc_final: 0.6468 (m-80) REVERT: I 171 MET cc_start: 0.7483 (mmm) cc_final: 0.7107 (mmm) REVERT: I 179 GLN cc_start: 0.8603 (mt0) cc_final: 0.8340 (mt0) REVERT: I 211 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7676 (pp20) REVERT: I 237 PHE cc_start: 0.7732 (t80) cc_final: 0.7524 (t80) REVERT: I 241 ASN cc_start: 0.7703 (t0) cc_final: 0.7197 (t0) REVERT: I 247 ASN cc_start: 0.7604 (t0) cc_final: 0.7336 (t0) REVERT: I 255 GLU cc_start: 0.7661 (OUTLIER) cc_final: 0.7457 (tt0) REVERT: I 271 PHE cc_start: 0.7506 (t80) cc_final: 0.6803 (t80) REVERT: I 284 TRP cc_start: 0.6730 (t60) cc_final: 0.6340 (t60) REVERT: J 29 MET cc_start: 0.7736 (mtp) cc_final: 0.7440 (mtp) REVERT: J 45 MET cc_start: 0.5820 (ttt) cc_final: 0.5555 (ttm) REVERT: J 60 LYS cc_start: 0.8392 (mmmt) cc_final: 0.7593 (tptp) REVERT: J 84 LEU cc_start: 0.8303 (mt) cc_final: 0.6667 (mt) REVERT: J 89 LYS cc_start: 0.8352 (mmmt) cc_final: 0.7788 (ttmm) REVERT: J 100 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7150 (tp30) REVERT: J 105 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.7569 (tp) REVERT: J 118 ARG cc_start: 0.7768 (ttm170) cc_final: 0.7013 (ttm170) REVERT: J 119 LEU cc_start: 0.8945 (tp) cc_final: 0.8665 (tt) REVERT: J 122 LEU cc_start: 0.8755 (mp) cc_final: 0.7683 (mp) REVERT: J 132 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8287 (mm) REVERT: J 151 VAL cc_start: 0.8837 (m) cc_final: 0.8556 (t) REVERT: J 156 LYS cc_start: 0.8276 (ttpp) cc_final: 0.7559 (ttmm) REVERT: J 157 MET cc_start: 0.7335 (ttp) cc_final: 0.7100 (ttp) REVERT: J 158 ILE cc_start: 0.8413 (tp) cc_final: 0.7946 (tt) REVERT: J 160 ASN cc_start: 0.8019 (m-40) cc_final: 0.7771 (m110) REVERT: J 161 LYS cc_start: 0.8530 (mtmm) cc_final: 0.7718 (mtmm) REVERT: J 162 THR cc_start: 0.8555 (p) cc_final: 0.8310 (p) REVERT: J 175 LYS cc_start: 0.7971 (ptmt) cc_final: 0.7611 (ptmm) REVERT: J 184 LEU cc_start: 0.8330 (mt) cc_final: 0.7736 (mm) REVERT: J 193 GLU cc_start: 0.6800 (tp30) cc_final: 0.6524 (tp30) REVERT: J 207 LYS cc_start: 0.8717 (mmtm) cc_final: 0.8317 (mmtm) REVERT: J 211 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7020 (pp20) REVERT: J 217 LEU cc_start: 0.7926 (OUTLIER) cc_final: 0.7627 (mt) REVERT: J 251 GLN cc_start: 0.6634 (mm-40) cc_final: 0.6344 (mm-40) REVERT: J 255 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6849 (mt-10) REVERT: J 258 ASP cc_start: 0.6703 (OUTLIER) cc_final: 0.6445 (m-30) REVERT: J 271 PHE cc_start: 0.7209 (t80) cc_final: 0.6897 (t80) REVERT: J 274 LYS cc_start: 0.8492 (mttt) cc_final: 0.8008 (mttp) REVERT: J 312 LEU cc_start: 0.8345 (mt) cc_final: 0.8133 (mp) REVERT: K 24 LYS cc_start: 0.8433 (tttt) cc_final: 0.8228 (ttmm) REVERT: K 26 LEU cc_start: 0.8730 (mt) cc_final: 0.8312 (mt) REVERT: K 30 ASP cc_start: 0.7391 (m-30) cc_final: 0.7173 (m-30) REVERT: K 37 ASP cc_start: 0.7372 (p0) cc_final: 0.6358 (p0) REVERT: K 39 GLU cc_start: 0.5983 (OUTLIER) cc_final: 0.5612 (mm-30) REVERT: K 47 VAL cc_start: 0.8056 (t) cc_final: 0.7577 (t) REVERT: K 60 LYS cc_start: 0.8322 (mmmt) cc_final: 0.7826 (mmmt) REVERT: K 62 TYR cc_start: 0.8071 (t80) cc_final: 0.7681 (t80) REVERT: K 76 ILE cc_start: 0.7191 (mm) cc_final: 0.6943 (mm) REVERT: K 89 LYS cc_start: 0.8437 (mmmt) cc_final: 0.8123 (mmtm) REVERT: K 98 LEU cc_start: 0.8173 (tp) cc_final: 0.7883 (tt) REVERT: K 117 LYS cc_start: 0.8150 (tmtt) cc_final: 0.7028 (tmtt) REVERT: K 118 ARG cc_start: 0.7621 (ttm170) cc_final: 0.7006 (ttm170) REVERT: K 121 GLU cc_start: 0.7845 (mm-30) cc_final: 0.6464 (mp0) REVERT: K 122 LEU cc_start: 0.9058 (mt) cc_final: 0.8687 (tt) REVERT: K 133 ILE cc_start: 0.8329 (mt) cc_final: 0.8035 (mm) REVERT: K 134 ASP cc_start: 0.6761 (OUTLIER) cc_final: 0.6443 (m-30) REVERT: K 135 GLU cc_start: 0.6846 (mm-30) cc_final: 0.5999 (tp30) REVERT: K 141 GLU cc_start: 0.7254 (tm-30) cc_final: 0.6687 (tt0) REVERT: K 142 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.7007 (mt-10) REVERT: K 148 LEU cc_start: 0.7449 (pp) cc_final: 0.7218 (pp) REVERT: K 153 ASN cc_start: 0.7264 (m-40) cc_final: 0.6558 (p0) REVERT: K 156 LYS cc_start: 0.8623 (ttmm) cc_final: 0.8362 (ttmm) REVERT: K 157 MET cc_start: 0.7781 (ttp) cc_final: 0.7511 (ttp) REVERT: K 171 MET cc_start: 0.7464 (mmm) cc_final: 0.7168 (mmm) REVERT: K 175 LYS cc_start: 0.8238 (ptmt) cc_final: 0.7742 (ptmm) REVERT: K 178 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8308 (mt) REVERT: K 184 LEU cc_start: 0.8086 (mt) cc_final: 0.7880 (mm) REVERT: K 285 LYS cc_start: 0.8128 (tptt) cc_final: 0.7850 (tptm) REVERT: K 293 GLU cc_start: 0.6764 (pm20) cc_final: 0.6429 (pp20) REVERT: L 23 ARG cc_start: 0.7688 (mtm110) cc_final: 0.7278 (mtm110) REVERT: L 28 TYR cc_start: 0.8434 (m-10) cc_final: 0.8180 (m-10) REVERT: L 29 MET cc_start: 0.7812 (OUTLIER) cc_final: 0.7120 (mtp) REVERT: L 55 LYS cc_start: 0.8326 (mtmm) cc_final: 0.8117 (mtmt) REVERT: L 60 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8172 (mmmt) REVERT: L 62 TYR cc_start: 0.8025 (t80) cc_final: 0.7413 (t80) REVERT: L 64 ASN cc_start: 0.8109 (t0) cc_final: 0.7871 (t0) REVERT: L 65 GLN cc_start: 0.8186 (pt0) cc_final: 0.7936 (pp30) REVERT: L 98 LEU cc_start: 0.8656 (tp) cc_final: 0.8146 (tp) REVERT: L 100 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6271 (tt0) REVERT: L 101 MET cc_start: 0.6504 (ppp) cc_final: 0.6261 (ppp) REVERT: L 118 ARG cc_start: 0.7460 (ttm170) cc_final: 0.6857 (mtm180) REVERT: L 131 ILE cc_start: 0.7173 (OUTLIER) cc_final: 0.6590 (pt) REVERT: L 151 VAL cc_start: 0.8201 (m) cc_final: 0.7940 (p) REVERT: L 153 ASN cc_start: 0.8698 (m-40) cc_final: 0.8436 (m110) REVERT: L 156 LYS cc_start: 0.7879 (ttpp) cc_final: 0.7316 (ttmm) REVERT: L 168 ILE cc_start: 0.8341 (mm) cc_final: 0.8016 (mt) REVERT: L 175 LYS cc_start: 0.8057 (ptmt) cc_final: 0.7772 (ptmt) REVERT: L 208 THR cc_start: 0.6600 (OUTLIER) cc_final: 0.5323 (p) REVERT: L 212 TYR cc_start: 0.7370 (m-10) cc_final: 0.7123 (m-10) REVERT: L 235 TYR cc_start: 0.7011 (t80) cc_final: 0.6526 (t80) REVERT: L 309 GLU cc_start: 0.6842 (pm20) cc_final: 0.6427 (pm20) REVERT: M 28 TYR cc_start: 0.7773 (m-10) cc_final: 0.6715 (m-10) REVERT: M 29 MET cc_start: 0.6935 (mtp) cc_final: 0.6148 (ptp) REVERT: M 31 ARG cc_start: 0.7599 (ttt-90) cc_final: 0.7389 (ttt-90) REVERT: M 48 TYR cc_start: 0.5655 (m-80) cc_final: 0.5053 (m-80) REVERT: M 55 LYS cc_start: 0.8032 (mtmt) cc_final: 0.7766 (mttp) REVERT: M 60 LYS cc_start: 0.8606 (mmmt) cc_final: 0.7819 (mttp) REVERT: M 61 LYS cc_start: 0.8307 (tppt) cc_final: 0.7823 (tppt) REVERT: M 81 HIS cc_start: 0.5860 (t70) cc_final: 0.5643 (t70) REVERT: M 84 LEU cc_start: 0.7744 (mt) cc_final: 0.7336 (mt) REVERT: M 95 ARG cc_start: 0.8101 (ptt180) cc_final: 0.7508 (mtm110) REVERT: M 101 MET cc_start: 0.6418 (ppp) cc_final: 0.6145 (ppp) REVERT: M 118 ARG cc_start: 0.8394 (ttp-170) cc_final: 0.7769 (ttm-80) REVERT: M 136 PHE cc_start: 0.7577 (t80) cc_final: 0.7069 (t80) REVERT: M 154 TRP cc_start: 0.7720 (t60) cc_final: 0.7284 (t60) REVERT: M 175 LYS cc_start: 0.8519 (ptmt) cc_final: 0.8285 (ptmt) REVERT: M 176 VAL cc_start: 0.8539 (m) cc_final: 0.8253 (t) REVERT: M 178 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8176 (mp) REVERT: M 194 LEU cc_start: 0.8313 (OUTLIER) cc_final: 0.7717 (mp) REVERT: M 208 THR cc_start: 0.7678 (OUTLIER) cc_final: 0.6096 (t) REVERT: M 211 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.6666 (pp20) REVERT: M 212 TYR cc_start: 0.6984 (m-10) cc_final: 0.6394 (m-80) REVERT: M 215 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8192 (pttt) REVERT: M 232 LYS cc_start: 0.8166 (tttp) cc_final: 0.7904 (tmtt) REVERT: M 241 ASN cc_start: 0.7463 (t0) cc_final: 0.6887 (t0) REVERT: M 248 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.7611 (tp) REVERT: M 255 GLU cc_start: 0.6956 (mt-10) cc_final: 0.6486 (tt0) REVERT: M 271 PHE cc_start: 0.7202 (t80) cc_final: 0.6633 (t80) REVERT: M 275 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8214 (mt) REVERT: M 280 LYS cc_start: 0.8011 (mmmm) cc_final: 0.7686 (mmtm) REVERT: M 285 LYS cc_start: 0.8804 (tptt) cc_final: 0.8241 (mmtt) REVERT: N 14 ARG cc_start: 0.8004 (mtm110) cc_final: 0.7783 (ptp-110) REVERT: N 41 GLU cc_start: 0.6346 (OUTLIER) cc_final: 0.5953 (tp30) REVERT: N 60 LYS cc_start: 0.7558 (mmmt) cc_final: 0.7257 (mmmt) REVERT: N 203 ARG cc_start: 0.5467 (OUTLIER) cc_final: 0.5250 (mmp80) REVERT: N 212 TYR cc_start: 0.8125 (m-10) cc_final: 0.7815 (m-80) REVERT: N 213 LEU cc_start: 0.8773 (tt) cc_final: 0.8450 (tt) REVERT: N 237 PHE cc_start: 0.6398 (t80) cc_final: 0.5832 (t80) REVERT: N 243 ARG cc_start: 0.7726 (mtp85) cc_final: 0.7303 (mmm-85) REVERT: N 271 PHE cc_start: 0.7340 (t80) cc_final: 0.6978 (t80) REVERT: N 275 LEU cc_start: 0.8031 (mp) cc_final: 0.7374 (mp) REVERT: N 280 LYS cc_start: 0.8611 (mmmm) cc_final: 0.8299 (mmmt) outliers start: 407 outliers final: 195 residues processed: 1635 average time/residue: 0.5393 time to fit residues: 1341.2193 Evaluate side-chains 1585 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1318 time to evaluate : 3.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 MET Chi-restraints excluded: chain A residue 59 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 117 LYS Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 211 GLU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain A residue 269 PHE Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 29 MET Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 117 LYS Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 149 THR Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 191 GLN Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 29 MET Chi-restraints excluded: chain C residue 31 ARG Chi-restraints excluded: chain C residue 39 GLU Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 64 ASN Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 117 LYS Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 149 THR Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 189 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain C residue 289 GLU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 64 ASN Chi-restraints excluded: chain D residue 100 GLU Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 117 LYS Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 228 GLU Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 289 GLU Chi-restraints excluded: chain E residue 32 CYS Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 100 GLU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 163 LYS Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 211 GLU Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 257 ILE Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain F residue 10 SER Chi-restraints excluded: chain F residue 11 ARG Chi-restraints excluded: chain F residue 29 MET Chi-restraints excluded: chain F residue 32 CYS Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 64 ASN Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 117 LYS Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 211 GLU Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 29 MET Chi-restraints excluded: chain G residue 32 CYS Chi-restraints excluded: chain G residue 46 MET Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 155 LEU Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 233 LYS Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 265 THR Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 300 ARG Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 51 SER Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 121 GLU Chi-restraints excluded: chain H residue 123 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 157 MET Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 289 GLU Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 29 MET Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 96 GLU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 149 THR Chi-restraints excluded: chain I residue 178 LEU Chi-restraints excluded: chain I residue 211 GLU Chi-restraints excluded: chain I residue 255 GLU Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 32 CYS Chi-restraints excluded: chain J residue 64 ASN Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 117 LYS Chi-restraints excluded: chain J residue 132 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 209 PHE Chi-restraints excluded: chain J residue 211 GLU Chi-restraints excluded: chain J residue 213 LEU Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 248 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 29 MET Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 134 ASP Chi-restraints excluded: chain K residue 142 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 289 GLU Chi-restraints excluded: chain L residue 29 MET Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 51 SER Chi-restraints excluded: chain L residue 59 ILE Chi-restraints excluded: chain L residue 100 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 155 LEU Chi-restraints excluded: chain L residue 208 THR Chi-restraints excluded: chain L residue 211 GLU Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 228 GLU Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 289 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 59 ILE Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 96 GLU Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 194 LEU Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 220 GLU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 289 GLU Chi-restraints excluded: chain N residue 29 MET Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 148 LEU Chi-restraints excluded: chain N residue 161 LYS Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 194 LEU Chi-restraints excluded: chain N residue 203 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 220 GLU Chi-restraints excluded: chain N residue 248 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 222 optimal weight: 2.9990 chunk 124 optimal weight: 7.9990 chunk 332 optimal weight: 3.9990 chunk 272 optimal weight: 0.8980 chunk 110 optimal weight: 3.9990 chunk 400 optimal weight: 0.0040 chunk 432 optimal weight: 4.9990 chunk 356 optimal weight: 0.9990 chunk 396 optimal weight: 7.9990 chunk 136 optimal weight: 4.9990 chunk 321 optimal weight: 6.9990 overall best weight: 1.7798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 HIS B 160 ASN B 183 GLN ** B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 138 HIS C 222 GLN D 81 HIS ** D 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 200 GLN E 261 HIS F 65 GLN ** F 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 181 ASN ** F 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 150 GLN ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 231 GLN J 87 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 191 GLN L 81 HIS ** L 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6750 moved from start: 0.3959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 37268 Z= 0.287 Angle : 0.792 12.490 50798 Z= 0.405 Chirality : 0.047 0.272 5678 Planarity : 0.005 0.065 6232 Dihedral : 17.616 98.559 6436 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 18.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 9.04 % Allowed : 29.24 % Favored : 61.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.12), residues: 4326 helix: -1.17 (0.10), residues: 2310 sheet: -1.84 (0.27), residues: 476 loop : -2.07 (0.15), residues: 1540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP N 308 HIS 0.009 0.001 HIS J 138 PHE 0.039 0.002 PHE E 269 TYR 0.025 0.002 TYR H 212 ARG 0.010 0.001 ARG J 31 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1716 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1377 time to evaluate : 4.050 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: A 5 ARG cc_start: 0.7647 (mmm160) cc_final: 0.7221 (mmm160) REVERT: A 9 ILE cc_start: 0.6577 (mm) cc_final: 0.6292 (mp) REVERT: A 29 MET cc_start: 0.8044 (mtp) cc_final: 0.7734 (mtp) REVERT: A 31 ARG cc_start: 0.8107 (ttt90) cc_final: 0.7867 (ttt90) REVERT: A 79 VAL cc_start: 0.7736 (t) cc_final: 0.7517 (p) REVERT: A 89 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7675 (mmmt) REVERT: A 95 ARG cc_start: 0.8090 (ptt180) cc_final: 0.7606 (ttp-170) REVERT: A 117 LYS cc_start: 0.8524 (tmtt) cc_final: 0.8292 (tmtt) REVERT: A 136 PHE cc_start: 0.7146 (t80) cc_final: 0.6790 (m-80) REVERT: A 141 GLU cc_start: 0.6177 (tp30) cc_final: 0.5798 (tp30) REVERT: A 157 MET cc_start: 0.8055 (ttp) cc_final: 0.7772 (ttp) REVERT: A 183 GLN cc_start: 0.7507 (mt0) cc_final: 0.7107 (tm-30) REVERT: A 212 TYR cc_start: 0.7634 (m-10) cc_final: 0.7429 (m-10) REVERT: A 241 ASN cc_start: 0.7703 (t0) cc_final: 0.7359 (t0) REVERT: B 11 ARG cc_start: 0.7459 (OUTLIER) cc_final: 0.6657 (tmm-80) REVERT: B 13 LYS cc_start: 0.8711 (tptt) cc_final: 0.8435 (tptt) REVERT: B 18 SER cc_start: 0.7229 (OUTLIER) cc_final: 0.6886 (p) REVERT: B 23 ARG cc_start: 0.7915 (mtm-85) cc_final: 0.7572 (mtm-85) REVERT: B 24 LYS cc_start: 0.8285 (tttt) cc_final: 0.7978 (ttpt) REVERT: B 28 TYR cc_start: 0.8104 (m-10) cc_final: 0.7481 (m-10) REVERT: B 31 ARG cc_start: 0.7773 (ttt90) cc_final: 0.7321 (ttt90) REVERT: B 80 LEU cc_start: 0.8516 (mp) cc_final: 0.7632 (tt) REVERT: B 89 LYS cc_start: 0.8407 (mmmt) cc_final: 0.8187 (mmmt) REVERT: B 95 ARG cc_start: 0.7557 (ptp90) cc_final: 0.7281 (ptp90) REVERT: B 117 LYS cc_start: 0.8779 (tmtt) cc_final: 0.8376 (tmtt) REVERT: B 123 ILE cc_start: 0.9063 (OUTLIER) cc_final: 0.8818 (tp) REVERT: B 129 LYS cc_start: 0.8282 (ttpp) cc_final: 0.7971 (ttpp) REVERT: B 131 ILE cc_start: 0.8574 (OUTLIER) cc_final: 0.8226 (tp) REVERT: B 132 ILE cc_start: 0.8963 (mt) cc_final: 0.8735 (mp) REVERT: B 135 GLU cc_start: 0.6812 (mm-30) cc_final: 0.6412 (mm-30) REVERT: B 151 VAL cc_start: 0.8575 (m) cc_final: 0.8264 (p) REVERT: B 157 MET cc_start: 0.7198 (ttp) cc_final: 0.6669 (ttp) REVERT: B 158 ILE cc_start: 0.8338 (pt) cc_final: 0.8124 (pt) REVERT: B 160 ASN cc_start: 0.8624 (m110) cc_final: 0.8407 (m-40) REVERT: B 161 LYS cc_start: 0.7778 (mtmm) cc_final: 0.6938 (mtmm) REVERT: B 168 ILE cc_start: 0.7890 (mm) cc_final: 0.7543 (mt) REVERT: B 171 MET cc_start: 0.6667 (mmm) cc_final: 0.6363 (mmm) REVERT: B 179 GLN cc_start: 0.8190 (mp10) cc_final: 0.7926 (mp10) REVERT: B 181 ASN cc_start: 0.8176 (t0) cc_final: 0.7797 (t0) REVERT: B 185 HIS cc_start: 0.7324 (t70) cc_final: 0.6888 (t70) REVERT: B 210 LEU cc_start: 0.7762 (mt) cc_final: 0.7185 (mt) REVERT: B 241 ASN cc_start: 0.7024 (t0) cc_final: 0.6789 (t0) REVERT: B 248 LEU cc_start: 0.7316 (OUTLIER) cc_final: 0.6846 (tp) REVERT: B 258 ASP cc_start: 0.6942 (OUTLIER) cc_final: 0.6519 (m-30) REVERT: C 13 LYS cc_start: 0.8646 (tptt) cc_final: 0.8350 (tptt) REVERT: C 14 ARG cc_start: 0.6829 (mtm110) cc_final: 0.6484 (mtm110) REVERT: C 24 LYS cc_start: 0.8243 (ttpp) cc_final: 0.8010 (ttpp) REVERT: C 33 ARG cc_start: 0.7926 (mtp-110) cc_final: 0.7544 (ptm160) REVERT: C 34 ASP cc_start: 0.6973 (m-30) cc_final: 0.6353 (m-30) REVERT: C 41 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.7077 (tp30) REVERT: C 44 CYS cc_start: 0.7550 (m) cc_final: 0.7058 (m) REVERT: C 61 LYS cc_start: 0.8432 (tppt) cc_final: 0.7959 (tppt) REVERT: C 98 LEU cc_start: 0.8392 (tp) cc_final: 0.8073 (tp) REVERT: C 101 MET cc_start: 0.7268 (ppp) cc_final: 0.6881 (ppp) REVERT: C 117 LYS cc_start: 0.8655 (tmtt) cc_final: 0.8345 (tmtt) REVERT: C 122 LEU cc_start: 0.8632 (mt) cc_final: 0.8311 (mt) REVERT: C 123 ILE cc_start: 0.8686 (mm) cc_final: 0.8382 (mm) REVERT: C 128 VAL cc_start: 0.8609 (t) cc_final: 0.8220 (p) REVERT: C 131 ILE cc_start: 0.8620 (tp) cc_final: 0.8404 (mt) REVERT: C 134 ASP cc_start: 0.6863 (m-30) cc_final: 0.6541 (m-30) REVERT: C 135 GLU cc_start: 0.6919 (mm-30) cc_final: 0.6224 (mm-30) REVERT: C 153 ASN cc_start: 0.8447 (m-40) cc_final: 0.7488 (m110) REVERT: C 156 LYS cc_start: 0.8160 (ttpp) cc_final: 0.7814 (ttmm) REVERT: C 178 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8377 (mt) REVERT: C 187 ARG cc_start: 0.7743 (ttm110) cc_final: 0.6990 (mtt-85) REVERT: C 189 SER cc_start: 0.7588 (p) cc_final: 0.7245 (t) REVERT: C 194 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.7864 (tt) REVERT: C 199 TYR cc_start: 0.4911 (p90) cc_final: 0.4710 (p90) REVERT: C 210 LEU cc_start: 0.7824 (mt) cc_final: 0.7594 (mp) REVERT: C 211 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6836 (pp20) REVERT: C 241 ASN cc_start: 0.7730 (t0) cc_final: 0.7520 (t0) REVERT: C 251 GLN cc_start: 0.8333 (mm-40) cc_final: 0.7950 (mm110) REVERT: C 275 LEU cc_start: 0.7797 (OUTLIER) cc_final: 0.7196 (mt) REVERT: C 279 ASP cc_start: 0.6815 (p0) cc_final: 0.6440 (p0) REVERT: D 8 ARG cc_start: 0.8065 (ptp-110) cc_final: 0.7500 (ptp-110) REVERT: D 11 ARG cc_start: 0.7758 (OUTLIER) cc_final: 0.7435 (ttm-80) REVERT: D 13 LYS cc_start: 0.8094 (tptt) cc_final: 0.7714 (tptt) REVERT: D 18 SER cc_start: 0.8462 (p) cc_final: 0.8224 (t) REVERT: D 29 MET cc_start: 0.7253 (OUTLIER) cc_final: 0.6888 (mmp) REVERT: D 36 SER cc_start: 0.8518 (m) cc_final: 0.7758 (p) REVERT: D 37 ASP cc_start: 0.7265 (p0) cc_final: 0.6987 (p0) REVERT: D 60 LYS cc_start: 0.8079 (mmmt) cc_final: 0.7693 (mmmm) REVERT: D 61 LYS cc_start: 0.8525 (tppt) cc_final: 0.7635 (tppt) REVERT: D 64 ASN cc_start: 0.8619 (t0) cc_final: 0.8242 (t0) REVERT: D 87 ASN cc_start: 0.8586 (m110) cc_final: 0.8086 (m110) REVERT: D 89 LYS cc_start: 0.8298 (mmmt) cc_final: 0.8054 (mmmm) REVERT: D 96 GLU cc_start: 0.7982 (pp20) cc_final: 0.7761 (tm-30) REVERT: D 100 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7099 (tm-30) REVERT: D 114 ARG cc_start: 0.7696 (ptp-170) cc_final: 0.7347 (ptp-170) REVERT: D 132 ILE cc_start: 0.8699 (mt) cc_final: 0.8481 (tt) REVERT: D 135 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6510 (mm-30) REVERT: D 159 LEU cc_start: 0.8421 (tp) cc_final: 0.8168 (tt) REVERT: D 168 ILE cc_start: 0.7951 (mm) cc_final: 0.7639 (mm) REVERT: D 173 TYR cc_start: 0.8195 (p90) cc_final: 0.7717 (p90) REVERT: D 188 PHE cc_start: 0.7326 (m-80) cc_final: 0.7108 (m-10) REVERT: D 191 GLN cc_start: 0.7352 (mp10) cc_final: 0.6795 (mp10) REVERT: D 225 LEU cc_start: 0.7300 (OUTLIER) cc_final: 0.7023 (tp) REVERT: D 237 PHE cc_start: 0.7271 (t80) cc_final: 0.7057 (t80) REVERT: D 258 ASP cc_start: 0.7072 (OUTLIER) cc_final: 0.6619 (m-30) REVERT: D 261 HIS cc_start: 0.6580 (m90) cc_final: 0.6122 (m-70) REVERT: D 265 THR cc_start: 0.6404 (OUTLIER) cc_final: 0.6038 (p) REVERT: D 271 PHE cc_start: 0.7823 (t80) cc_final: 0.7187 (t80) REVERT: D 275 LEU cc_start: 0.7932 (OUTLIER) cc_final: 0.7190 (mp) REVERT: D 279 ASP cc_start: 0.5832 (t0) cc_final: 0.5522 (t0) REVERT: D 296 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6820 (tm-30) REVERT: D 308 TRP cc_start: 0.7867 (m100) cc_final: 0.7536 (m100) REVERT: E 23 ARG cc_start: 0.7574 (ptt-90) cc_final: 0.7040 (ptt-90) REVERT: E 24 LYS cc_start: 0.8240 (tmtt) cc_final: 0.7800 (tmtt) REVERT: E 31 ARG cc_start: 0.8529 (ttt90) cc_final: 0.8157 (mtp85) REVERT: E 60 LYS cc_start: 0.8205 (mmmt) cc_final: 0.7873 (mmtm) REVERT: E 61 LYS cc_start: 0.8282 (tppt) cc_final: 0.7737 (tppt) REVERT: E 114 ARG cc_start: 0.6823 (ptp90) cc_final: 0.6583 (ptp90) REVERT: E 118 ARG cc_start: 0.7934 (ttm170) cc_final: 0.7496 (ttm-80) REVERT: E 119 LEU cc_start: 0.8593 (tp) cc_final: 0.8351 (tt) REVERT: E 129 LYS cc_start: 0.8388 (mmtt) cc_final: 0.8072 (mmtt) REVERT: E 146 ARG cc_start: 0.7735 (ptm160) cc_final: 0.7194 (ttt90) REVERT: E 149 THR cc_start: 0.7434 (p) cc_final: 0.7068 (p) REVERT: E 156 LYS cc_start: 0.8142 (ttpp) cc_final: 0.7777 (ttpp) REVERT: E 157 MET cc_start: 0.8025 (ttp) cc_final: 0.7691 (ttp) REVERT: E 171 MET cc_start: 0.8012 (OUTLIER) cc_final: 0.7774 (mtt) REVERT: E 175 LYS cc_start: 0.8463 (ptmt) cc_final: 0.8018 (ttpp) REVERT: E 176 VAL cc_start: 0.8481 (m) cc_final: 0.8135 (p) REVERT: E 183 GLN cc_start: 0.8140 (OUTLIER) cc_final: 0.7860 (pt0) REVERT: E 210 LEU cc_start: 0.8320 (mt) cc_final: 0.7776 (mt) REVERT: E 211 GLU cc_start: 0.7751 (pp20) cc_final: 0.7036 (pp20) REVERT: E 212 TYR cc_start: 0.7676 (m-10) cc_final: 0.6953 (m-80) REVERT: E 214 ASP cc_start: 0.7612 (m-30) cc_final: 0.7388 (m-30) REVERT: E 215 LYS cc_start: 0.8549 (pttp) cc_final: 0.8262 (pttp) REVERT: E 217 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7729 (mp) REVERT: E 233 LYS cc_start: 0.7502 (OUTLIER) cc_final: 0.7174 (pttm) REVERT: E 255 GLU cc_start: 0.7291 (mt-10) cc_final: 0.6710 (tt0) REVERT: E 263 THR cc_start: 0.7420 (OUTLIER) cc_final: 0.6965 (m) REVERT: E 277 SER cc_start: 0.8116 (p) cc_final: 0.7809 (p) REVERT: E 282 ASN cc_start: 0.7289 (p0) cc_final: 0.6928 (p0) REVERT: E 285 LYS cc_start: 0.7109 (tptt) cc_final: 0.6828 (tptt) REVERT: F 13 LYS cc_start: 0.8825 (tptt) cc_final: 0.8463 (tttt) REVERT: F 23 ARG cc_start: 0.8097 (mtm110) cc_final: 0.7700 (mtt180) REVERT: F 26 LEU cc_start: 0.7803 (mt) cc_final: 0.7538 (pp) REVERT: F 29 MET cc_start: 0.7167 (mtp) cc_final: 0.6768 (mtp) REVERT: F 39 GLU cc_start: 0.6982 (mp0) cc_final: 0.6563 (mp0) REVERT: F 40 SER cc_start: 0.8040 (m) cc_final: 0.7692 (p) REVERT: F 89 LYS cc_start: 0.7615 (mmmt) cc_final: 0.7303 (mmmt) REVERT: F 95 ARG cc_start: 0.8335 (ptt180) cc_final: 0.7723 (mtm-85) REVERT: F 96 GLU cc_start: 0.7452 (pp20) cc_final: 0.7083 (pp20) REVERT: F 109 GLU cc_start: 0.7944 (pm20) cc_final: 0.7683 (pm20) REVERT: F 117 LYS cc_start: 0.8532 (tmtt) cc_final: 0.7978 (mmtt) REVERT: F 121 GLU cc_start: 0.7076 (mm-30) cc_final: 0.6788 (mm-30) REVERT: F 137 GLN cc_start: 0.8440 (pm20) cc_final: 0.7516 (pm20) REVERT: F 146 ARG cc_start: 0.7202 (ptm160) cc_final: 0.6786 (ptm160) REVERT: F 150 GLN cc_start: 0.7381 (mm-40) cc_final: 0.6807 (mm110) REVERT: F 153 ASN cc_start: 0.8227 (m-40) cc_final: 0.7760 (m110) REVERT: F 155 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8345 (mt) REVERT: F 156 LYS cc_start: 0.8291 (ttpp) cc_final: 0.7833 (ttmm) REVERT: F 157 MET cc_start: 0.8253 (ttp) cc_final: 0.8010 (ttp) REVERT: F 171 MET cc_start: 0.7311 (mmm) cc_final: 0.6184 (mmm) REVERT: F 175 LYS cc_start: 0.8139 (ptmt) cc_final: 0.7343 (ptpp) REVERT: F 179 GLN cc_start: 0.8379 (mt0) cc_final: 0.7888 (mt0) REVERT: F 191 GLN cc_start: 0.6137 (mp10) cc_final: 0.5905 (mp10) REVERT: F 230 LEU cc_start: 0.8275 (mp) cc_final: 0.7963 (tt) REVERT: F 237 PHE cc_start: 0.7837 (t80) cc_final: 0.7434 (t80) REVERT: F 255 GLU cc_start: 0.8303 (tt0) cc_final: 0.7741 (tt0) REVERT: F 258 ASP cc_start: 0.7651 (OUTLIER) cc_final: 0.7436 (m-30) REVERT: F 269 PHE cc_start: 0.6827 (t80) cc_final: 0.6241 (t80) REVERT: F 271 PHE cc_start: 0.7674 (t80) cc_final: 0.7101 (t80) REVERT: F 274 LYS cc_start: 0.8174 (mtmm) cc_final: 0.7948 (ptpp) REVERT: F 286 ASN cc_start: 0.7028 (t0) cc_final: 0.6232 (t0) REVERT: G 60 LYS cc_start: 0.8156 (mmmt) cc_final: 0.7606 (tptp) REVERT: G 61 LYS cc_start: 0.8347 (tppt) cc_final: 0.7469 (tppt) REVERT: G 95 ARG cc_start: 0.7992 (ptt180) cc_final: 0.7748 (mtm110) REVERT: G 107 LEU cc_start: 0.8082 (OUTLIER) cc_final: 0.7879 (pt) REVERT: G 121 GLU cc_start: 0.5801 (OUTLIER) cc_final: 0.5317 (pp20) REVERT: G 134 ASP cc_start: 0.6112 (m-30) cc_final: 0.5641 (m-30) REVERT: G 141 GLU cc_start: 0.6816 (tp30) cc_final: 0.6441 (tp30) REVERT: G 171 MET cc_start: 0.7325 (mmm) cc_final: 0.6904 (tmm) REVERT: G 206 PHE cc_start: 0.6748 (p90) cc_final: 0.6501 (p90) REVERT: G 210 LEU cc_start: 0.7917 (mt) cc_final: 0.6644 (tt) REVERT: G 214 ASP cc_start: 0.7470 (m-30) cc_final: 0.7020 (m-30) REVERT: G 274 LYS cc_start: 0.8033 (mttt) cc_final: 0.7433 (mtmt) REVERT: G 275 LEU cc_start: 0.7868 (OUTLIER) cc_final: 0.7472 (mp) REVERT: H 47 VAL cc_start: 0.6810 (OUTLIER) cc_final: 0.6558 (m) REVERT: H 60 LYS cc_start: 0.8706 (mmmt) cc_final: 0.7936 (mmmm) REVERT: H 101 MET cc_start: 0.5114 (ppp) cc_final: 0.4481 (ppp) REVERT: H 105 LEU cc_start: 0.6728 (OUTLIER) cc_final: 0.6294 (pp) REVERT: H 107 LEU cc_start: 0.6201 (OUTLIER) cc_final: 0.5659 (tt) REVERT: H 118 ARG cc_start: 0.8397 (ttm170) cc_final: 0.7410 (ttm170) REVERT: H 121 GLU cc_start: 0.7206 (OUTLIER) cc_final: 0.6959 (pp20) REVERT: H 128 VAL cc_start: 0.7741 (t) cc_final: 0.6802 (m) REVERT: H 137 GLN cc_start: 0.6128 (pm20) cc_final: 0.5526 (pm20) REVERT: H 141 GLU cc_start: 0.5166 (tp30) cc_final: 0.4924 (tp30) REVERT: H 154 TRP cc_start: 0.8120 (t-100) cc_final: 0.7858 (t-100) REVERT: H 190 ILE cc_start: 0.7723 (mt) cc_final: 0.7236 (pt) REVERT: H 248 LEU cc_start: 0.7216 (OUTLIER) cc_final: 0.6610 (mp) REVERT: H 289 GLU cc_start: 0.4953 (OUTLIER) cc_final: 0.4684 (mm-30) REVERT: I 31 ARG cc_start: 0.8135 (mtp-110) cc_final: 0.7696 (mtm110) REVERT: I 60 LYS cc_start: 0.8498 (mmmt) cc_final: 0.8212 (mmmt) REVERT: I 61 LYS cc_start: 0.8214 (tppt) cc_final: 0.7719 (tppt) REVERT: I 95 ARG cc_start: 0.7998 (ttp80) cc_final: 0.6943 (ptm160) REVERT: I 101 MET cc_start: 0.7118 (ppp) cc_final: 0.6349 (ppp) REVERT: I 122 LEU cc_start: 0.7127 (OUTLIER) cc_final: 0.6881 (tt) REVERT: I 132 ILE cc_start: 0.7633 (mm) cc_final: 0.7126 (tp) REVERT: I 156 LYS cc_start: 0.8471 (ttpp) cc_final: 0.8187 (ttpp) REVERT: I 161 LYS cc_start: 0.8420 (mtmm) cc_final: 0.7982 (ttmm) REVERT: I 169 PHE cc_start: 0.6749 (m-80) cc_final: 0.6425 (m-80) REVERT: I 171 MET cc_start: 0.7489 (mmm) cc_final: 0.7130 (mmm) REVERT: I 179 GLN cc_start: 0.8642 (mt0) cc_final: 0.8423 (mt0) REVERT: I 195 ARG cc_start: 0.6692 (ptm160) cc_final: 0.6483 (mtm-85) REVERT: I 211 GLU cc_start: 0.8088 (pt0) cc_final: 0.7868 (pt0) REVERT: I 247 ASN cc_start: 0.7599 (t0) cc_final: 0.7310 (t0) REVERT: I 258 ASP cc_start: 0.6737 (OUTLIER) cc_final: 0.6438 (m-30) REVERT: I 271 PHE cc_start: 0.7659 (t80) cc_final: 0.6893 (t80) REVERT: I 300 ARG cc_start: 0.7144 (ttp80) cc_final: 0.6798 (ttp80) REVERT: J 60 LYS cc_start: 0.8507 (mmmt) cc_final: 0.7837 (tptp) REVERT: J 89 LYS cc_start: 0.8356 (mmmt) cc_final: 0.7776 (ttmm) REVERT: J 96 GLU cc_start: 0.7913 (tt0) cc_final: 0.7711 (tm-30) REVERT: J 105 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.6983 (tp) REVERT: J 117 LYS cc_start: 0.8505 (tmtt) cc_final: 0.8264 (tmtt) REVERT: J 119 LEU cc_start: 0.9013 (tp) cc_final: 0.8797 (tt) REVERT: J 122 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8168 (mt) REVERT: J 135 GLU cc_start: 0.6411 (mm-30) cc_final: 0.5660 (mm-30) REVERT: J 151 VAL cc_start: 0.8789 (m) cc_final: 0.8466 (t) REVERT: J 156 LYS cc_start: 0.8392 (ttpp) cc_final: 0.7678 (ttmm) REVERT: J 158 ILE cc_start: 0.8410 (tp) cc_final: 0.7969 (tt) REVERT: J 161 LYS cc_start: 0.8581 (mtmm) cc_final: 0.8068 (mtmm) REVERT: J 171 MET cc_start: 0.7275 (mmm) cc_final: 0.6834 (mmm) REVERT: J 175 LYS cc_start: 0.8248 (ptmt) cc_final: 0.7884 (ptmt) REVERT: J 184 LEU cc_start: 0.8292 (mt) cc_final: 0.7902 (mm) REVERT: J 207 LYS cc_start: 0.8795 (mmtm) cc_final: 0.8565 (mmtm) REVERT: J 217 LEU cc_start: 0.7956 (OUTLIER) cc_final: 0.7677 (mt) REVERT: J 232 LYS cc_start: 0.8452 (mmtm) cc_final: 0.8234 (mmtm) REVERT: J 251 GLN cc_start: 0.6416 (mm-40) cc_final: 0.6166 (mm-40) REVERT: J 255 GLU cc_start: 0.7555 (mt-10) cc_final: 0.6943 (mt-10) REVERT: J 258 ASP cc_start: 0.6867 (OUTLIER) cc_final: 0.6384 (m-30) REVERT: J 285 LYS cc_start: 0.7641 (ttpp) cc_final: 0.7123 (ttpp) REVERT: K 11 ARG cc_start: 0.7123 (OUTLIER) cc_final: 0.6586 (tmm-80) REVERT: K 16 PHE cc_start: 0.7398 (t80) cc_final: 0.7145 (t80) REVERT: K 26 LEU cc_start: 0.8758 (mt) cc_final: 0.8294 (mt) REVERT: K 29 MET cc_start: 0.7180 (mtp) cc_final: 0.6706 (mtp) REVERT: K 30 ASP cc_start: 0.7566 (m-30) cc_final: 0.7155 (m-30) REVERT: K 37 ASP cc_start: 0.7514 (OUTLIER) cc_final: 0.6702 (p0) REVERT: K 60 LYS cc_start: 0.8384 (mmmt) cc_final: 0.7940 (mmmt) REVERT: K 62 TYR cc_start: 0.8398 (t80) cc_final: 0.8008 (t80) REVERT: K 81 HIS cc_start: 0.6266 (t70) cc_final: 0.5183 (t70) REVERT: K 83 GLU cc_start: 0.6802 (mp0) cc_final: 0.6275 (mp0) REVERT: K 89 LYS cc_start: 0.8615 (mmmt) cc_final: 0.8197 (mmtm) REVERT: K 98 LEU cc_start: 0.8307 (tp) cc_final: 0.7967 (tt) REVERT: K 117 LYS cc_start: 0.8278 (tmtt) cc_final: 0.7109 (tmtt) REVERT: K 118 ARG cc_start: 0.7910 (OUTLIER) cc_final: 0.7308 (ttm170) REVERT: K 121 GLU cc_start: 0.7927 (mm-30) cc_final: 0.6701 (mp0) REVERT: K 122 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8714 (tt) REVERT: K 134 ASP cc_start: 0.6844 (OUTLIER) cc_final: 0.6492 (m-30) REVERT: K 135 GLU cc_start: 0.6641 (mm-30) cc_final: 0.5735 (tp30) REVERT: K 141 GLU cc_start: 0.7278 (tm-30) cc_final: 0.6583 (tt0) REVERT: K 142 GLU cc_start: 0.7416 (OUTLIER) cc_final: 0.7179 (mt-10) REVERT: K 153 ASN cc_start: 0.7408 (m-40) cc_final: 0.6604 (p0) REVERT: K 156 LYS cc_start: 0.8582 (ttmm) cc_final: 0.8250 (ttmm) REVERT: K 161 LYS cc_start: 0.9115 (tppp) cc_final: 0.8598 (ttmm) REVERT: K 171 MET cc_start: 0.7511 (mmm) cc_final: 0.7231 (mmm) REVERT: K 175 LYS cc_start: 0.8119 (ptmt) cc_final: 0.7740 (ptmm) REVERT: K 179 GLN cc_start: 0.8183 (mp10) cc_final: 0.7875 (mp10) REVERT: K 208 THR cc_start: 0.7494 (OUTLIER) cc_final: 0.6719 (p) REVERT: K 282 ASN cc_start: 0.7856 (p0) cc_final: 0.7571 (p0) REVERT: K 285 LYS cc_start: 0.8129 (tptt) cc_final: 0.7842 (tptm) REVERT: L 18 SER cc_start: 0.7758 (p) cc_final: 0.7422 (p) REVERT: L 25 ILE cc_start: 0.8226 (mm) cc_final: 0.7936 (mm) REVERT: L 29 MET cc_start: 0.8041 (mtp) cc_final: 0.6890 (mtp) REVERT: L 33 ARG cc_start: 0.6826 (ttp-110) cc_final: 0.6441 (ttp-110) REVERT: L 37 ASP cc_start: 0.7373 (p0) cc_final: 0.6265 (p0) REVERT: L 41 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7552 (tt0) REVERT: L 55 LYS cc_start: 0.8239 (mtmm) cc_final: 0.7877 (mtmt) REVERT: L 60 LYS cc_start: 0.8847 (mmmt) cc_final: 0.8043 (mmmt) REVERT: L 62 TYR cc_start: 0.7906 (t80) cc_final: 0.7510 (t80) REVERT: L 64 ASN cc_start: 0.8169 (t0) cc_final: 0.7896 (t0) REVERT: L 65 GLN cc_start: 0.8243 (pt0) cc_final: 0.8010 (pp30) REVERT: L 83 GLU cc_start: 0.6760 (pm20) cc_final: 0.6512 (pm20) REVERT: L 89 LYS cc_start: 0.7439 (mmmt) cc_final: 0.7175 (mmmt) REVERT: L 98 LEU cc_start: 0.8674 (tp) cc_final: 0.8122 (tp) REVERT: L 117 LYS cc_start: 0.8312 (tmtt) cc_final: 0.7776 (tptp) REVERT: L 118 ARG cc_start: 0.7914 (OUTLIER) cc_final: 0.7689 (ttm110) REVERT: L 131 ILE cc_start: 0.7334 (OUTLIER) cc_final: 0.6784 (pt) REVERT: L 135 GLU cc_start: 0.6116 (mm-30) cc_final: 0.5723 (mm-30) REVERT: L 156 LYS cc_start: 0.7935 (ttpp) cc_final: 0.7608 (ttmm) REVERT: L 168 ILE cc_start: 0.8258 (mm) cc_final: 0.7993 (mt) REVERT: L 175 LYS cc_start: 0.8438 (ptmt) cc_final: 0.7745 (mtmm) REVERT: L 235 TYR cc_start: 0.7151 (t80) cc_final: 0.6394 (t80) REVERT: L 250 TYR cc_start: 0.7712 (t80) cc_final: 0.7173 (t80) REVERT: L 274 LYS cc_start: 0.8157 (mttt) cc_final: 0.7946 (mmmt) REVERT: L 279 ASP cc_start: 0.7605 (p0) cc_final: 0.6319 (t0) REVERT: L 309 GLU cc_start: 0.6895 (pm20) cc_final: 0.6519 (pm20) REVERT: M 26 LEU cc_start: 0.8305 (tp) cc_final: 0.8093 (tp) REVERT: M 28 TYR cc_start: 0.7680 (m-10) cc_final: 0.6718 (m-10) REVERT: M 29 MET cc_start: 0.6899 (mtp) cc_final: 0.6075 (mtp) REVERT: M 31 ARG cc_start: 0.7744 (ttt-90) cc_final: 0.7343 (ttt90) REVERT: M 61 LYS cc_start: 0.8402 (tppt) cc_final: 0.7900 (tppt) REVERT: M 62 TYR cc_start: 0.8036 (t80) cc_final: 0.7127 (t80) REVERT: M 89 LYS cc_start: 0.8457 (mmmt) cc_final: 0.8186 (tptt) REVERT: M 101 MET cc_start: 0.6751 (ppp) cc_final: 0.6155 (ppp) REVERT: M 114 ARG cc_start: 0.8164 (tpt170) cc_final: 0.7870 (tpt170) REVERT: M 118 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.7571 (ttp-170) REVERT: M 136 PHE cc_start: 0.7634 (t80) cc_final: 0.6925 (t80) REVERT: M 153 ASN cc_start: 0.7111 (m-40) cc_final: 0.6684 (m110) REVERT: M 154 TRP cc_start: 0.7769 (t60) cc_final: 0.7228 (t60) REVERT: M 159 LEU cc_start: 0.8146 (tp) cc_final: 0.7826 (pp) REVERT: M 171 MET cc_start: 0.7464 (mmm) cc_final: 0.7013 (tmm) REVERT: M 175 LYS cc_start: 0.8742 (ptmt) cc_final: 0.8321 (ptmt) REVERT: M 178 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8205 (mp) REVERT: M 179 GLN cc_start: 0.8272 (OUTLIER) cc_final: 0.8072 (mt0) REVERT: M 208 THR cc_start: 0.7779 (OUTLIER) cc_final: 0.6773 (t) REVERT: M 210 LEU cc_start: 0.8759 (tp) cc_final: 0.8545 (tp) REVERT: M 212 TYR cc_start: 0.7236 (m-10) cc_final: 0.6511 (m-80) REVERT: M 215 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8245 (pttt) REVERT: M 232 LYS cc_start: 0.8209 (tttp) cc_final: 0.7859 (tttp) REVERT: M 235 TYR cc_start: 0.7274 (t80) cc_final: 0.6886 (t80) REVERT: M 241 ASN cc_start: 0.7535 (t0) cc_final: 0.7086 (t0) REVERT: M 245 LEU cc_start: 0.8371 (tp) cc_final: 0.7824 (pp) REVERT: M 248 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8057 (tp) REVERT: M 250 TYR cc_start: 0.8126 (t80) cc_final: 0.7909 (t80) REVERT: M 255 GLU cc_start: 0.7015 (mt-10) cc_final: 0.6728 (tt0) REVERT: M 271 PHE cc_start: 0.7439 (t80) cc_final: 0.6764 (t80) REVERT: M 275 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8404 (mt) REVERT: M 285 LYS cc_start: 0.8818 (tptt) cc_final: 0.8486 (mmtt) REVERT: N 41 GLU cc_start: 0.6395 (OUTLIER) cc_final: 0.5986 (tp30) REVERT: N 134 ASP cc_start: 0.5607 (OUTLIER) cc_final: 0.5224 (m-30) REVERT: N 135 GLU cc_start: 0.4847 (mm-30) cc_final: 0.4597 (mm-30) REVERT: N 212 TYR cc_start: 0.8224 (m-10) cc_final: 0.7915 (m-80) REVERT: N 213 LEU cc_start: 0.8834 (tt) cc_final: 0.8525 (tt) REVERT: N 225 LEU cc_start: 0.7690 (tp) cc_final: 0.7489 (tp) REVERT: N 237 PHE cc_start: 0.6972 (t80) cc_final: 0.6302 (t80) REVERT: N 242 MET cc_start: 0.6672 (tmm) cc_final: 0.6253 (tmm) REVERT: N 243 ARG cc_start: 0.8076 (mtp85) cc_final: 0.7626 (mmm-85) REVERT: N 271 PHE cc_start: 0.7406 (t80) cc_final: 0.7185 (t80) outliers start: 339 outliers final: 186 residues processed: 1576 average time/residue: 0.5693 time to fit residues: 1383.2035 Evaluate side-chains 1541 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 1296 time to evaluate : 3.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 208 THR Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 29 MET Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 140 VAL Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 149 THR Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 39 GLU Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 149 THR Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 211 GLU Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 11 ARG Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 171 MET Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 247 ASN Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 261 HIS Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 265 THR Chi-restraints excluded: chain E residue 289 GLU Chi-restraints excluded: chain E residue 311 TYR Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 97 LEU Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 64 ASN Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 122 LEU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 277 SER Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 300 ARG Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 105 LEU Chi-restraints excluded: chain H residue 107 LEU Chi-restraints excluded: chain H residue 121 GLU Chi-restraints excluded: chain H residue 123 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain H residue 289 GLU Chi-restraints excluded: chain I residue 11 ARG Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 41 GLU Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 122 LEU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 153 ASN Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 64 ASN Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 11 ARG Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 37 ASP Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 134 ASP Chi-restraints excluded: chain K residue 142 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 208 THR Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain K residue 312 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 105 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 118 ARG Chi-restraints excluded: chain L residue 120 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 149 THR Chi-restraints excluded: chain L residue 213 LEU Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 262 GLU Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 105 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 131 ILE Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 167 VAL Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 179 GLN Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 134 ASP Chi-restraints excluded: chain N residue 147 VAL Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 279 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 395 optimal weight: 4.9990 chunk 300 optimal weight: 6.9990 chunk 207 optimal weight: 3.9990 chunk 44 optimal weight: 5.9990 chunk 191 optimal weight: 4.9990 chunk 268 optimal weight: 9.9990 chunk 401 optimal weight: 0.9990 chunk 425 optimal weight: 3.9990 chunk 209 optimal weight: 3.9990 chunk 380 optimal weight: 0.9990 chunk 114 optimal weight: 5.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 87 ASN C 231 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS G 137 GLN ** G 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS H 150 GLN ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 65 GLN J 145 ASN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6843 moved from start: 0.4846 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 37268 Z= 0.376 Angle : 0.824 12.983 50798 Z= 0.426 Chirality : 0.049 0.252 5678 Planarity : 0.006 0.068 6232 Dihedral : 16.808 90.121 6266 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 22.36 Ramachandran Plot: Outliers : 0.02 % Allowed : 8.81 % Favored : 91.17 % Rotamer: Outliers : 8.98 % Allowed : 30.49 % Favored : 60.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.47 (0.12), residues: 4326 helix: -1.11 (0.10), residues: 2310 sheet: -2.05 (0.26), residues: 476 loop : -2.09 (0.16), residues: 1540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP N 308 HIS 0.033 0.002 HIS E 261 PHE 0.032 0.002 PHE M 169 TYR 0.043 0.002 TYR H 212 ARG 0.025 0.001 ARG H 31 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1702 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1365 time to evaluate : 4.148 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: A 5 ARG cc_start: 0.7886 (mmm160) cc_final: 0.7404 (mmm160) REVERT: A 9 ILE cc_start: 0.6742 (mm) cc_final: 0.6381 (mp) REVERT: A 24 LYS cc_start: 0.8980 (OUTLIER) cc_final: 0.8550 (pttp) REVERT: A 29 MET cc_start: 0.7964 (mtp) cc_final: 0.7741 (mtp) REVERT: A 30 ASP cc_start: 0.7798 (m-30) cc_final: 0.7565 (p0) REVERT: A 31 ARG cc_start: 0.8117 (ttt90) cc_final: 0.7850 (ttt90) REVERT: A 60 LYS cc_start: 0.8280 (mmmt) cc_final: 0.7976 (mmmt) REVERT: A 84 LEU cc_start: 0.8306 (tt) cc_final: 0.7949 (pp) REVERT: A 95 ARG cc_start: 0.8245 (ptt180) cc_final: 0.7407 (ttp-110) REVERT: A 100 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7830 (tm-30) REVERT: A 117 LYS cc_start: 0.8587 (tmtt) cc_final: 0.8284 (tmtt) REVERT: A 123 ILE cc_start: 0.7890 (mt) cc_final: 0.7629 (mm) REVERT: A 136 PHE cc_start: 0.7581 (t80) cc_final: 0.6818 (m-80) REVERT: A 154 TRP cc_start: 0.8469 (t60) cc_final: 0.8163 (t60) REVERT: A 157 MET cc_start: 0.8094 (ttp) cc_final: 0.7811 (ttp) REVERT: A 234 LEU cc_start: 0.7203 (OUTLIER) cc_final: 0.6961 (mt) REVERT: A 241 ASN cc_start: 0.8020 (t0) cc_final: 0.7727 (t0) REVERT: B 11 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6930 (tmm-80) REVERT: B 13 LYS cc_start: 0.8627 (tptt) cc_final: 0.8298 (tptt) REVERT: B 18 SER cc_start: 0.7550 (OUTLIER) cc_final: 0.7105 (p) REVERT: B 23 ARG cc_start: 0.8268 (mtm-85) cc_final: 0.7820 (mtm-85) REVERT: B 24 LYS cc_start: 0.8394 (tttt) cc_final: 0.8053 (ttpt) REVERT: B 28 TYR cc_start: 0.8085 (m-10) cc_final: 0.7588 (m-10) REVERT: B 31 ARG cc_start: 0.7775 (ttt90) cc_final: 0.7280 (ttt90) REVERT: B 80 LEU cc_start: 0.8430 (mp) cc_final: 0.7721 (tt) REVERT: B 82 ILE cc_start: 0.8116 (mp) cc_final: 0.7396 (mp) REVERT: B 89 LYS cc_start: 0.8636 (mmmt) cc_final: 0.8278 (mmmt) REVERT: B 95 ARG cc_start: 0.7740 (ptp90) cc_final: 0.7526 (ptp90) REVERT: B 117 LYS cc_start: 0.8738 (tmtt) cc_final: 0.8359 (tmtt) REVERT: B 123 ILE cc_start: 0.9127 (tt) cc_final: 0.8884 (tp) REVERT: B 129 LYS cc_start: 0.8235 (ttpp) cc_final: 0.7752 (ttpp) REVERT: B 131 ILE cc_start: 0.8722 (tp) cc_final: 0.8411 (tp) REVERT: B 132 ILE cc_start: 0.8933 (mt) cc_final: 0.8723 (mp) REVERT: B 135 GLU cc_start: 0.6776 (mm-30) cc_final: 0.6361 (mm-30) REVERT: B 138 HIS cc_start: 0.8061 (m-70) cc_final: 0.7553 (m170) REVERT: B 157 MET cc_start: 0.7180 (ttp) cc_final: 0.6674 (ttp) REVERT: B 158 ILE cc_start: 0.8378 (pt) cc_final: 0.8162 (pt) REVERT: B 161 LYS cc_start: 0.7745 (mtmm) cc_final: 0.6937 (mtmm) REVERT: B 179 GLN cc_start: 0.8126 (mp10) cc_final: 0.7845 (mp10) REVERT: B 181 ASN cc_start: 0.8371 (t0) cc_final: 0.8129 (t0) REVERT: B 185 HIS cc_start: 0.7440 (t70) cc_final: 0.6866 (t70) REVERT: B 210 LEU cc_start: 0.7875 (mt) cc_final: 0.7072 (mt) REVERT: B 214 ASP cc_start: 0.8127 (m-30) cc_final: 0.7697 (m-30) REVERT: B 215 LYS cc_start: 0.8671 (pttp) cc_final: 0.8342 (pttp) REVERT: B 241 ASN cc_start: 0.7189 (t0) cc_final: 0.6983 (t0) REVERT: B 248 LEU cc_start: 0.7129 (OUTLIER) cc_final: 0.6694 (tp) REVERT: B 251 GLN cc_start: 0.8198 (mm-40) cc_final: 0.7569 (mm110) REVERT: B 258 ASP cc_start: 0.7042 (OUTLIER) cc_final: 0.6637 (m-30) REVERT: B 271 PHE cc_start: 0.7987 (t80) cc_final: 0.7583 (t80) REVERT: B 308 TRP cc_start: 0.6690 (m100) cc_final: 0.6349 (m100) REVERT: C 11 ARG cc_start: 0.7421 (OUTLIER) cc_final: 0.6754 (tmm-80) REVERT: C 13 LYS cc_start: 0.8675 (tptt) cc_final: 0.8445 (tptt) REVERT: C 14 ARG cc_start: 0.7023 (mtm110) cc_final: 0.6674 (mtm110) REVERT: C 23 ARG cc_start: 0.7728 (ptt180) cc_final: 0.7183 (mtm-85) REVERT: C 24 LYS cc_start: 0.8293 (ttpp) cc_final: 0.8020 (ttpp) REVERT: C 29 MET cc_start: 0.7371 (mtp) cc_final: 0.6988 (mtp) REVERT: C 33 ARG cc_start: 0.8000 (mtp-110) cc_final: 0.7682 (mtp-110) REVERT: C 41 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6733 (mp0) REVERT: C 44 CYS cc_start: 0.7649 (m) cc_final: 0.7228 (m) REVERT: C 61 LYS cc_start: 0.8465 (tppt) cc_final: 0.8006 (tppt) REVERT: C 98 LEU cc_start: 0.8513 (tp) cc_final: 0.8219 (tp) REVERT: C 101 MET cc_start: 0.7499 (ppp) cc_final: 0.6942 (ppp) REVERT: C 117 LYS cc_start: 0.8788 (tmtt) cc_final: 0.8412 (tmtt) REVERT: C 121 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7625 (pp20) REVERT: C 122 LEU cc_start: 0.8512 (mt) cc_final: 0.7870 (mt) REVERT: C 134 ASP cc_start: 0.6784 (m-30) cc_final: 0.6482 (m-30) REVERT: C 135 GLU cc_start: 0.6815 (mm-30) cc_final: 0.6241 (mm-30) REVERT: C 153 ASN cc_start: 0.8449 (m-40) cc_final: 0.7167 (m-40) REVERT: C 156 LYS cc_start: 0.8268 (ttpp) cc_final: 0.7986 (ttmt) REVERT: C 178 LEU cc_start: 0.8541 (mp) cc_final: 0.8282 (mp) REVERT: C 183 GLN cc_start: 0.7873 (mp10) cc_final: 0.7120 (mp10) REVERT: C 189 SER cc_start: 0.7738 (p) cc_final: 0.7491 (p) REVERT: C 191 GLN cc_start: 0.7683 (mp10) cc_final: 0.7400 (mp10) REVERT: C 231 GLN cc_start: 0.7510 (mt0) cc_final: 0.7267 (mt0) REVERT: C 241 ASN cc_start: 0.7603 (t0) cc_final: 0.7234 (t0) REVERT: C 251 GLN cc_start: 0.8334 (mm-40) cc_final: 0.7705 (mm110) REVERT: C 279 ASP cc_start: 0.6828 (p0) cc_final: 0.6451 (m-30) REVERT: D 8 ARG cc_start: 0.8123 (ptp-110) cc_final: 0.7879 (ptp-110) REVERT: D 13 LYS cc_start: 0.8060 (tptt) cc_final: 0.7695 (tptt) REVERT: D 16 PHE cc_start: 0.7452 (t80) cc_final: 0.7114 (t80) REVERT: D 17 VAL cc_start: 0.8684 (t) cc_final: 0.8452 (t) REVERT: D 18 SER cc_start: 0.8224 (p) cc_final: 0.7990 (t) REVERT: D 24 LYS cc_start: 0.8280 (OUTLIER) cc_final: 0.7834 (ttpp) REVERT: D 29 MET cc_start: 0.7244 (OUTLIER) cc_final: 0.6853 (mmp) REVERT: D 33 ARG cc_start: 0.7777 (ttp-110) cc_final: 0.7370 (ttp-110) REVERT: D 36 SER cc_start: 0.8565 (m) cc_final: 0.8005 (p) REVERT: D 37 ASP cc_start: 0.7038 (p0) cc_final: 0.6820 (p0) REVERT: D 41 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.7021 (mp0) REVERT: D 60 LYS cc_start: 0.8234 (mmmt) cc_final: 0.8015 (mmtp) REVERT: D 61 LYS cc_start: 0.8508 (tppt) cc_final: 0.7707 (tppt) REVERT: D 62 TYR cc_start: 0.9022 (t80) cc_final: 0.8792 (t80) REVERT: D 64 ASN cc_start: 0.8666 (t0) cc_final: 0.8341 (t0) REVERT: D 87 ASN cc_start: 0.8760 (m110) cc_final: 0.8487 (m110) REVERT: D 117 LYS cc_start: 0.8407 (tmtt) cc_final: 0.7826 (tmtt) REVERT: D 145 ASN cc_start: 0.7792 (m110) cc_final: 0.7447 (m110) REVERT: D 148 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7273 (pp) REVERT: D 159 LEU cc_start: 0.8499 (tp) cc_final: 0.8234 (tt) REVERT: D 173 TYR cc_start: 0.8214 (p90) cc_final: 0.7755 (p90) REVERT: D 188 PHE cc_start: 0.7399 (m-80) cc_final: 0.7090 (m-10) REVERT: D 191 GLN cc_start: 0.7264 (mp10) cc_final: 0.6714 (mp10) REVERT: D 193 GLU cc_start: 0.7908 (tp30) cc_final: 0.7429 (tp30) REVERT: D 225 LEU cc_start: 0.7407 (OUTLIER) cc_final: 0.7092 (tp) REVERT: D 237 PHE cc_start: 0.7430 (t80) cc_final: 0.7206 (t80) REVERT: D 258 ASP cc_start: 0.7200 (OUTLIER) cc_final: 0.6766 (m-30) REVERT: D 265 THR cc_start: 0.6690 (OUTLIER) cc_final: 0.6375 (p) REVERT: D 271 PHE cc_start: 0.7875 (t80) cc_final: 0.7179 (t80) REVERT: D 275 LEU cc_start: 0.7874 (OUTLIER) cc_final: 0.7227 (mp) REVERT: D 279 ASP cc_start: 0.5895 (t0) cc_final: 0.5678 (t0) REVERT: D 296 GLU cc_start: 0.7228 (OUTLIER) cc_final: 0.6875 (tm-30) REVERT: D 300 ARG cc_start: 0.6970 (ttt90) cc_final: 0.6757 (ttt90) REVERT: E 11 ARG cc_start: 0.7919 (tmm-80) cc_final: 0.7598 (tmm-80) REVERT: E 23 ARG cc_start: 0.7579 (ptt-90) cc_final: 0.7118 (ptt-90) REVERT: E 24 LYS cc_start: 0.8200 (tmtt) cc_final: 0.7812 (tmtt) REVERT: E 31 ARG cc_start: 0.8565 (ttt90) cc_final: 0.8227 (mtp85) REVERT: E 41 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6922 (tp30) REVERT: E 60 LYS cc_start: 0.8310 (mmmt) cc_final: 0.8103 (mmtp) REVERT: E 61 LYS cc_start: 0.8207 (tppt) cc_final: 0.7762 (tppt) REVERT: E 95 ARG cc_start: 0.7926 (mtm110) cc_final: 0.7468 (ptp90) REVERT: E 118 ARG cc_start: 0.8242 (ttm170) cc_final: 0.7633 (mtp85) REVERT: E 146 ARG cc_start: 0.7819 (ptm160) cc_final: 0.7453 (ptm-80) REVERT: E 156 LYS cc_start: 0.8130 (ttpp) cc_final: 0.7631 (ttpp) REVERT: E 157 MET cc_start: 0.7978 (ttp) cc_final: 0.7768 (ttp) REVERT: E 175 LYS cc_start: 0.8468 (ptmt) cc_final: 0.7982 (ttpp) REVERT: E 176 VAL cc_start: 0.8195 (m) cc_final: 0.7908 (p) REVERT: E 183 GLN cc_start: 0.8236 (OUTLIER) cc_final: 0.7911 (pt0) REVERT: E 210 LEU cc_start: 0.8360 (mt) cc_final: 0.7708 (mt) REVERT: E 211 GLU cc_start: 0.7546 (pp20) cc_final: 0.6698 (pp20) REVERT: E 212 TYR cc_start: 0.7724 (m-10) cc_final: 0.7131 (m-80) REVERT: E 214 ASP cc_start: 0.7699 (m-30) cc_final: 0.7415 (m-30) REVERT: E 215 LYS cc_start: 0.8382 (pttp) cc_final: 0.8181 (pttp) REVERT: E 217 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.7835 (mp) REVERT: E 255 GLU cc_start: 0.7118 (mt-10) cc_final: 0.6604 (tt0) REVERT: E 263 THR cc_start: 0.7503 (OUTLIER) cc_final: 0.7005 (m) REVERT: E 266 GLU cc_start: 0.6804 (tp30) cc_final: 0.6513 (tp30) REVERT: E 276 THR cc_start: 0.7972 (p) cc_final: 0.7649 (t) REVERT: E 277 SER cc_start: 0.8241 (p) cc_final: 0.8011 (p) REVERT: E 285 LYS cc_start: 0.7181 (tptt) cc_final: 0.6860 (tptt) REVERT: F 8 ARG cc_start: 0.8317 (ttm-80) cc_final: 0.8015 (mmm-85) REVERT: F 13 LYS cc_start: 0.8821 (tptt) cc_final: 0.8412 (tttm) REVERT: F 26 LEU cc_start: 0.7956 (mt) cc_final: 0.7585 (pp) REVERT: F 29 MET cc_start: 0.7266 (mtp) cc_final: 0.6773 (mtp) REVERT: F 39 GLU cc_start: 0.7204 (mp0) cc_final: 0.6766 (mp0) REVERT: F 96 GLU cc_start: 0.7386 (pp20) cc_final: 0.7127 (pp20) REVERT: F 109 GLU cc_start: 0.7942 (pm20) cc_final: 0.7657 (pm20) REVERT: F 117 LYS cc_start: 0.8660 (tmtt) cc_final: 0.7890 (mmtt) REVERT: F 121 GLU cc_start: 0.7177 (mm-30) cc_final: 0.6855 (mm-30) REVERT: F 137 GLN cc_start: 0.8329 (pm20) cc_final: 0.7732 (pm20) REVERT: F 146 ARG cc_start: 0.7319 (ptm160) cc_final: 0.6628 (ptm160) REVERT: F 150 GLN cc_start: 0.7547 (mm-40) cc_final: 0.6974 (mm110) REVERT: F 153 ASN cc_start: 0.8345 (m-40) cc_final: 0.7674 (m110) REVERT: F 155 LEU cc_start: 0.8692 (OUTLIER) cc_final: 0.8289 (mt) REVERT: F 156 LYS cc_start: 0.8435 (ttpp) cc_final: 0.8035 (ttmm) REVERT: F 157 MET cc_start: 0.8243 (ttp) cc_final: 0.7963 (ttp) REVERT: F 171 MET cc_start: 0.7293 (mmm) cc_final: 0.6363 (mmm) REVERT: F 175 LYS cc_start: 0.8232 (ptmt) cc_final: 0.7733 (ptmt) REVERT: F 179 GLN cc_start: 0.8433 (mt0) cc_final: 0.8061 (tm-30) REVERT: F 191 GLN cc_start: 0.6228 (mp10) cc_final: 0.5742 (mp10) REVERT: F 213 LEU cc_start: 0.8283 (tt) cc_final: 0.8061 (tt) REVERT: F 255 GLU cc_start: 0.8403 (tt0) cc_final: 0.8067 (tt0) REVERT: F 258 ASP cc_start: 0.7599 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: F 269 PHE cc_start: 0.7002 (t80) cc_final: 0.6618 (t80) REVERT: F 279 ASP cc_start: 0.6457 (t70) cc_final: 0.6255 (t70) REVERT: F 285 LYS cc_start: 0.8372 (tptt) cc_final: 0.7982 (mmmt) REVERT: F 286 ASN cc_start: 0.7444 (t0) cc_final: 0.6672 (t0) REVERT: F 290 GLU cc_start: 0.6358 (pm20) cc_final: 0.6148 (pm20) REVERT: G 29 MET cc_start: 0.7248 (mtp) cc_final: 0.6873 (mtp) REVERT: G 59 ILE cc_start: 0.8402 (tt) cc_final: 0.8044 (mm) REVERT: G 60 LYS cc_start: 0.8232 (mmmt) cc_final: 0.7745 (tptp) REVERT: G 61 LYS cc_start: 0.8405 (tppt) cc_final: 0.7505 (tppt) REVERT: G 95 ARG cc_start: 0.8085 (ptt180) cc_final: 0.7729 (mtm110) REVERT: G 98 LEU cc_start: 0.7064 (tp) cc_final: 0.6679 (mt) REVERT: G 107 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7886 (pt) REVERT: G 117 LYS cc_start: 0.8274 (OUTLIER) cc_final: 0.7878 (mmtt) REVERT: G 121 GLU cc_start: 0.5813 (OUTLIER) cc_final: 0.5319 (pp20) REVERT: G 141 GLU cc_start: 0.7004 (tp30) cc_final: 0.6515 (tp30) REVERT: G 150 GLN cc_start: 0.7783 (mm-40) cc_final: 0.7433 (mm-40) REVERT: G 171 MET cc_start: 0.7201 (mmm) cc_final: 0.6994 (mmm) REVERT: G 184 LEU cc_start: 0.6892 (OUTLIER) cc_final: 0.6112 (tt) REVERT: G 210 LEU cc_start: 0.8258 (mt) cc_final: 0.6978 (tt) REVERT: G 211 GLU cc_start: 0.8102 (pt0) cc_final: 0.7514 (tm-30) REVERT: G 214 ASP cc_start: 0.7477 (m-30) cc_final: 0.6953 (m-30) REVERT: H 11 ARG cc_start: 0.7754 (OUTLIER) cc_final: 0.7021 (tmm-80) REVERT: H 29 MET cc_start: 0.7347 (ptp) cc_final: 0.7096 (ptp) REVERT: H 31 ARG cc_start: 0.8424 (mtm110) cc_final: 0.8054 (mtm180) REVERT: H 60 LYS cc_start: 0.8742 (mmmt) cc_final: 0.8008 (mmmm) REVERT: H 62 TYR cc_start: 0.8154 (t80) cc_final: 0.7651 (t80) REVERT: H 101 MET cc_start: 0.5251 (ppp) cc_final: 0.4682 (ppp) REVERT: H 118 ARG cc_start: 0.8274 (ttm170) cc_final: 0.7209 (ttm170) REVERT: H 128 VAL cc_start: 0.7732 (t) cc_final: 0.6858 (m) REVERT: H 141 GLU cc_start: 0.5880 (tp30) cc_final: 0.5506 (tp30) REVERT: H 190 ILE cc_start: 0.7830 (mt) cc_final: 0.7477 (pt) REVERT: H 248 LEU cc_start: 0.7169 (OUTLIER) cc_final: 0.6968 (pp) REVERT: I 55 LYS cc_start: 0.8122 (mtmm) cc_final: 0.7722 (mtmm) REVERT: I 60 LYS cc_start: 0.8546 (mmmt) cc_final: 0.8202 (mmmt) REVERT: I 61 LYS cc_start: 0.8204 (tppt) cc_final: 0.7695 (tppt) REVERT: I 63 LEU cc_start: 0.8732 (pp) cc_final: 0.8416 (pp) REVERT: I 95 ARG cc_start: 0.8083 (ttp80) cc_final: 0.7751 (ptm160) REVERT: I 101 MET cc_start: 0.7316 (ppp) cc_final: 0.6790 (ppp) REVERT: I 129 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7817 (mmmm) REVERT: I 156 LYS cc_start: 0.8426 (ttpp) cc_final: 0.8171 (ttpp) REVERT: I 159 LEU cc_start: 0.9112 (tp) cc_final: 0.8908 (tt) REVERT: I 161 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8083 (ttmm) REVERT: I 169 PHE cc_start: 0.6728 (m-80) cc_final: 0.6457 (m-80) REVERT: I 171 MET cc_start: 0.7467 (mmm) cc_final: 0.7179 (mmm) REVERT: I 193 GLU cc_start: 0.7590 (tp30) cc_final: 0.6778 (tm-30) REVERT: I 208 THR cc_start: 0.6438 (m) cc_final: 0.5690 (p) REVERT: I 247 ASN cc_start: 0.7599 (t0) cc_final: 0.7343 (t0) REVERT: I 271 PHE cc_start: 0.7749 (t80) cc_final: 0.6929 (t80) REVERT: J 35 LEU cc_start: 0.8184 (tp) cc_final: 0.7824 (tt) REVERT: J 60 LYS cc_start: 0.8627 (mmmt) cc_final: 0.8186 (mmmm) REVERT: J 83 GLU cc_start: 0.6430 (tm-30) cc_final: 0.5896 (tm-30) REVERT: J 84 LEU cc_start: 0.7530 (mt) cc_final: 0.7051 (mt) REVERT: J 89 LYS cc_start: 0.8362 (mmmt) cc_final: 0.7756 (ttmm) REVERT: J 96 GLU cc_start: 0.8140 (tt0) cc_final: 0.7753 (tm-30) REVERT: J 105 LEU cc_start: 0.7900 (OUTLIER) cc_final: 0.6722 (tp) REVERT: J 117 LYS cc_start: 0.8629 (tmtt) cc_final: 0.8303 (tmtt) REVERT: J 119 LEU cc_start: 0.9077 (tp) cc_final: 0.8829 (tt) REVERT: J 121 GLU cc_start: 0.7967 (pp20) cc_final: 0.7372 (pp20) REVERT: J 122 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.7966 (mt) REVERT: J 141 GLU cc_start: 0.6746 (tt0) cc_final: 0.6391 (tm-30) REVERT: J 151 VAL cc_start: 0.8672 (m) cc_final: 0.8452 (t) REVERT: J 156 LYS cc_start: 0.8320 (ttpp) cc_final: 0.7825 (ttmm) REVERT: J 158 ILE cc_start: 0.8370 (tp) cc_final: 0.8016 (tt) REVERT: J 161 LYS cc_start: 0.8531 (mtmm) cc_final: 0.8064 (mtmm) REVERT: J 171 MET cc_start: 0.7176 (mmm) cc_final: 0.6798 (mmm) REVERT: J 175 LYS cc_start: 0.8275 (ptmt) cc_final: 0.7975 (ptmt) REVERT: J 189 SER cc_start: 0.7651 (OUTLIER) cc_final: 0.7001 (t) REVERT: J 190 ILE cc_start: 0.7658 (mt) cc_final: 0.7419 (mm) REVERT: J 193 GLU cc_start: 0.7378 (tp30) cc_final: 0.6921 (tp30) REVERT: J 211 GLU cc_start: 0.7779 (pp20) cc_final: 0.7366 (pp20) REVERT: J 217 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7679 (mt) REVERT: J 232 LYS cc_start: 0.8520 (mmtm) cc_final: 0.8134 (mmtt) REVERT: J 271 PHE cc_start: 0.7565 (t80) cc_final: 0.7049 (t80) REVERT: J 274 LYS cc_start: 0.8611 (mttt) cc_final: 0.8016 (mtmm) REVERT: J 285 LYS cc_start: 0.7937 (ttpp) cc_final: 0.7460 (ttpp) REVERT: J 288 PHE cc_start: 0.6877 (m-80) cc_final: 0.6285 (t80) REVERT: K 26 LEU cc_start: 0.8811 (mt) cc_final: 0.8328 (mt) REVERT: K 29 MET cc_start: 0.7457 (mtp) cc_final: 0.6993 (mtp) REVERT: K 30 ASP cc_start: 0.7725 (m-30) cc_final: 0.7364 (m-30) REVERT: K 37 ASP cc_start: 0.7729 (p0) cc_final: 0.7000 (p0) REVERT: K 44 CYS cc_start: 0.8080 (m) cc_final: 0.7754 (m) REVERT: K 60 LYS cc_start: 0.8435 (mmmt) cc_final: 0.7959 (mmmt) REVERT: K 62 TYR cc_start: 0.8390 (t80) cc_final: 0.7979 (t80) REVERT: K 81 HIS cc_start: 0.6312 (t70) cc_final: 0.5159 (t70) REVERT: K 83 GLU cc_start: 0.6981 (mp0) cc_final: 0.6480 (mp0) REVERT: K 86 ASP cc_start: 0.7335 (t70) cc_final: 0.7006 (t70) REVERT: K 87 ASN cc_start: 0.7580 (m110) cc_final: 0.7319 (m-40) REVERT: K 89 LYS cc_start: 0.8546 (mmmt) cc_final: 0.8334 (mmmt) REVERT: K 98 LEU cc_start: 0.8238 (tp) cc_final: 0.7937 (tt) REVERT: K 118 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.7044 (ttm170) REVERT: K 122 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8659 (tt) REVERT: K 135 GLU cc_start: 0.6755 (mm-30) cc_final: 0.5780 (tp30) REVERT: K 161 LYS cc_start: 0.9118 (tppp) cc_final: 0.8481 (ttmm) REVERT: K 171 MET cc_start: 0.7547 (mmm) cc_final: 0.7219 (mmm) REVERT: K 175 LYS cc_start: 0.8386 (ptmt) cc_final: 0.7824 (ptmm) REVERT: K 179 GLN cc_start: 0.8262 (OUTLIER) cc_final: 0.8024 (mp10) REVERT: K 208 THR cc_start: 0.7650 (p) cc_final: 0.7151 (t) REVERT: K 243 ARG cc_start: 0.7752 (ttm170) cc_final: 0.7515 (ttm-80) REVERT: K 266 GLU cc_start: 0.6713 (tp30) cc_final: 0.6261 (tp30) REVERT: K 279 ASP cc_start: 0.7985 (OUTLIER) cc_final: 0.7770 (p0) REVERT: K 282 ASN cc_start: 0.7976 (p0) cc_final: 0.7760 (p0) REVERT: K 285 LYS cc_start: 0.8276 (tptt) cc_final: 0.7987 (tptm) REVERT: K 297 ASP cc_start: 0.8642 (t0) cc_final: 0.8363 (t0) REVERT: K 300 ARG cc_start: 0.7148 (tpp80) cc_final: 0.6701 (tpp80) REVERT: L 23 ARG cc_start: 0.8001 (mtm110) cc_final: 0.7664 (mtm110) REVERT: L 25 ILE cc_start: 0.8488 (mm) cc_final: 0.8205 (mm) REVERT: L 29 MET cc_start: 0.7968 (mtp) cc_final: 0.6686 (mtp) REVERT: L 33 ARG cc_start: 0.6726 (ttp-110) cc_final: 0.6245 (ttp-110) REVERT: L 39 GLU cc_start: 0.5959 (mp0) cc_final: 0.5666 (mp0) REVERT: L 41 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.7398 (tt0) REVERT: L 55 LYS cc_start: 0.8060 (mtmm) cc_final: 0.7812 (mtmt) REVERT: L 60 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8105 (mmmt) REVERT: L 62 TYR cc_start: 0.7825 (t80) cc_final: 0.7147 (t80) REVERT: L 64 ASN cc_start: 0.8230 (t0) cc_final: 0.7961 (t0) REVERT: L 89 LYS cc_start: 0.7930 (mmmt) cc_final: 0.7603 (mmmt) REVERT: L 117 LYS cc_start: 0.8208 (tmtt) cc_final: 0.7763 (tmtt) REVERT: L 131 ILE cc_start: 0.7344 (OUTLIER) cc_final: 0.6957 (pt) REVERT: L 135 GLU cc_start: 0.6176 (mm-30) cc_final: 0.5785 (mm-30) REVERT: L 136 PHE cc_start: 0.8535 (t80) cc_final: 0.8321 (t80) REVERT: L 156 LYS cc_start: 0.8006 (ttpp) cc_final: 0.7618 (ttmm) REVERT: L 168 ILE cc_start: 0.8064 (mm) cc_final: 0.7770 (mm) REVERT: L 175 LYS cc_start: 0.8465 (ptmt) cc_final: 0.7824 (mtpp) REVERT: L 235 TYR cc_start: 0.7076 (t80) cc_final: 0.6293 (t80) REVERT: L 250 TYR cc_start: 0.7836 (t80) cc_final: 0.7586 (t80) REVERT: M 23 ARG cc_start: 0.8458 (mtm110) cc_final: 0.7884 (mpp80) REVERT: M 28 TYR cc_start: 0.8015 (m-10) cc_final: 0.7090 (m-10) REVERT: M 29 MET cc_start: 0.6852 (mtp) cc_final: 0.6354 (mtp) REVERT: M 30 ASP cc_start: 0.7016 (m-30) cc_final: 0.6778 (m-30) REVERT: M 31 ARG cc_start: 0.7723 (ttt-90) cc_final: 0.7359 (ttt90) REVERT: M 55 LYS cc_start: 0.7749 (mttp) cc_final: 0.7368 (mtmm) REVERT: M 60 LYS cc_start: 0.8552 (mmmt) cc_final: 0.8191 (mmmt) REVERT: M 61 LYS cc_start: 0.8447 (tppt) cc_final: 0.7945 (tppt) REVERT: M 62 TYR cc_start: 0.8467 (t80) cc_final: 0.8115 (t80) REVERT: M 87 ASN cc_start: 0.7979 (m-40) cc_final: 0.7762 (m-40) REVERT: M 92 ASP cc_start: 0.8265 (t0) cc_final: 0.7971 (t0) REVERT: M 96 GLU cc_start: 0.8007 (pp20) cc_final: 0.7445 (pp20) REVERT: M 101 MET cc_start: 0.6991 (ppp) cc_final: 0.6374 (ppp) REVERT: M 114 ARG cc_start: 0.8213 (tpt170) cc_final: 0.7863 (tpt170) REVERT: M 136 PHE cc_start: 0.7666 (t80) cc_final: 0.6892 (t80) REVERT: M 153 ASN cc_start: 0.7208 (m-40) cc_final: 0.6860 (m-40) REVERT: M 169 PHE cc_start: 0.6756 (m-10) cc_final: 0.6537 (m-10) REVERT: M 171 MET cc_start: 0.7594 (mmm) cc_final: 0.7268 (tmm) REVERT: M 175 LYS cc_start: 0.8825 (ptmt) cc_final: 0.8252 (ptmt) REVERT: M 178 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8301 (mp) REVERT: M 192 VAL cc_start: 0.7555 (OUTLIER) cc_final: 0.7080 (m) REVERT: M 211 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7032 (pp20) REVERT: M 212 TYR cc_start: 0.7424 (m-10) cc_final: 0.6880 (m-80) REVERT: M 215 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8351 (pttp) REVERT: M 232 LYS cc_start: 0.8257 (tttp) cc_final: 0.7998 (tttp) REVERT: M 235 TYR cc_start: 0.7596 (t80) cc_final: 0.7378 (t80) REVERT: M 241 ASN cc_start: 0.7805 (t0) cc_final: 0.7314 (t0) REVERT: M 245 LEU cc_start: 0.8438 (tp) cc_final: 0.7903 (pp) REVERT: M 255 GLU cc_start: 0.6966 (mt-10) cc_final: 0.6683 (mt-10) REVERT: M 271 PHE cc_start: 0.7446 (t80) cc_final: 0.6885 (t80) REVERT: M 275 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8432 (mt) REVERT: M 280 LYS cc_start: 0.8235 (mmtm) cc_final: 0.7883 (mmmm) REVERT: M 285 LYS cc_start: 0.8863 (tptt) cc_final: 0.8562 (mmtt) REVERT: M 300 ARG cc_start: 0.7798 (ttt90) cc_final: 0.7456 (ttt90) REVERT: N 41 GLU cc_start: 0.6317 (OUTLIER) cc_final: 0.5856 (tp30) REVERT: N 60 LYS cc_start: 0.7635 (mmmt) cc_final: 0.7426 (mmmt) REVERT: N 61 LYS cc_start: 0.8244 (mmtt) cc_final: 0.8036 (mmtt) REVERT: N 89 LYS cc_start: 0.7785 (mmmt) cc_final: 0.7430 (mmmt) REVERT: N 135 GLU cc_start: 0.4901 (mm-30) cc_final: 0.4570 (mm-30) REVERT: N 171 MET cc_start: 0.6744 (mmm) cc_final: 0.6532 (tmm) REVERT: N 213 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8388 (tt) REVERT: N 237 PHE cc_start: 0.7173 (t80) cc_final: 0.6474 (t80) REVERT: N 242 MET cc_start: 0.6981 (tmm) cc_final: 0.6506 (tmm) REVERT: N 243 ARG cc_start: 0.8270 (mtp85) cc_final: 0.7771 (mmm-85) REVERT: N 250 TYR cc_start: 0.7586 (t80) cc_final: 0.7337 (t80) REVERT: N 257 ILE cc_start: 0.8435 (tp) cc_final: 0.8112 (pt) REVERT: N 280 LYS cc_start: 0.8838 (mmmm) cc_final: 0.8427 (mmmm) outliers start: 337 outliers final: 192 residues processed: 1564 average time/residue: 0.5411 time to fit residues: 1288.4103 Evaluate side-chains 1536 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1296 time to evaluate : 3.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain A residue 64 ASN Chi-restraints excluded: chain A residue 82 ILE Chi-restraints excluded: chain A residue 100 GLU Chi-restraints excluded: chain A residue 133 ILE Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 11 ARG Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain B residue 107 LEU Chi-restraints excluded: chain B residue 147 VAL Chi-restraints excluded: chain B residue 149 THR Chi-restraints excluded: chain B residue 153 ASN Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 11 ARG Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 59 ILE Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 149 THR Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 198 SER Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 275 LEU Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 51 SER Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 46 MET Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 121 GLU Chi-restraints excluded: chain E residue 183 GLN Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 247 ASN Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 34 ASP Chi-restraints excluded: chain F residue 38 LEU Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 155 LEU Chi-restraints excluded: chain F residue 160 ASN Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain G residue 11 ARG Chi-restraints excluded: chain G residue 46 MET Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 100 GLU Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 122 LEU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 148 LEU Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 238 SER Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 275 LEU Chi-restraints excluded: chain G residue 277 SER Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain H residue 11 ARG Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 59 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain I residue 39 GLU Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 121 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 153 ASN Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 64 ASN Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 99 VAL Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 116 THR Chi-restraints excluded: chain J residue 122 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 166 ILE Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 265 THR Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain J residue 289 GLU Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 122 LEU Chi-restraints excluded: chain K residue 123 ILE Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 151 VAL Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 231 GLN Chi-restraints excluded: chain K residue 242 MET Chi-restraints excluded: chain K residue 279 ASP Chi-restraints excluded: chain K residue 314 HIS Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 189 SER Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 116 THR Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 178 LEU Chi-restraints excluded: chain M residue 181 ASN Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 192 VAL Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain M residue 295 THR Chi-restraints excluded: chain N residue 18 SER Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 105 LEU Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 181 ASN Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 279 ASP Chi-restraints excluded: chain N residue 295 THR Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 354 optimal weight: 0.7980 chunk 241 optimal weight: 0.7980 chunk 6 optimal weight: 6.9990 chunk 316 optimal weight: 0.7980 chunk 175 optimal weight: 1.9990 chunk 362 optimal weight: 5.9990 chunk 293 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 217 optimal weight: 10.0000 chunk 381 optimal weight: 0.9980 chunk 107 optimal weight: 1.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 227 ASN B 160 ASN ** B 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 ASN C 145 ASN C 222 GLN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 HIS E 286 ASN ** F 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 179 GLN G 185 HIS ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 65 GLN ** J 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 64 ASN ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS K 314 HIS ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 231 GLN ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6776 moved from start: 0.5076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 37268 Z= 0.217 Angle : 0.764 16.157 50798 Z= 0.377 Chirality : 0.046 0.222 5678 Planarity : 0.005 0.109 6232 Dihedral : 16.293 89.553 6194 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 18.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.81 % Favored : 92.19 % Rotamer: Outliers : 6.88 % Allowed : 32.89 % Favored : 60.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.13), residues: 4326 helix: -0.72 (0.11), residues: 2310 sheet: -1.94 (0.26), residues: 476 loop : -1.87 (0.16), residues: 1540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 154 HIS 0.011 0.001 HIS G 185 PHE 0.033 0.002 PHE N 271 TYR 0.041 0.002 TYR H 212 ARG 0.013 0.001 ARG C 195 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1588 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1330 time to evaluate : 3.498 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: A 5 ARG cc_start: 0.7863 (mmm160) cc_final: 0.7334 (mmm160) REVERT: A 24 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8587 (pttp) REVERT: A 31 ARG cc_start: 0.8021 (ttt90) cc_final: 0.7788 (ttt90) REVERT: A 60 LYS cc_start: 0.8226 (mmmt) cc_final: 0.7884 (mmmt) REVERT: A 95 ARG cc_start: 0.8187 (ptt180) cc_final: 0.7632 (ttp-170) REVERT: A 100 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7831 (tt0) REVERT: A 117 LYS cc_start: 0.8563 (tmtt) cc_final: 0.8276 (tmtt) REVERT: A 136 PHE cc_start: 0.7523 (t80) cc_final: 0.6947 (m-80) REVERT: A 154 TRP cc_start: 0.8310 (t60) cc_final: 0.8022 (t60) REVERT: A 157 MET cc_start: 0.7955 (ttp) cc_final: 0.7650 (ttp) REVERT: A 234 LEU cc_start: 0.7169 (OUTLIER) cc_final: 0.6965 (mt) REVERT: A 241 ASN cc_start: 0.7795 (t0) cc_final: 0.7344 (t0) REVERT: B 13 LYS cc_start: 0.8628 (tptt) cc_final: 0.8247 (tptt) REVERT: B 24 LYS cc_start: 0.8580 (tttt) cc_final: 0.8173 (ttpt) REVERT: B 28 TYR cc_start: 0.7867 (m-10) cc_final: 0.7447 (m-10) REVERT: B 30 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7764 (t0) REVERT: B 31 ARG cc_start: 0.7703 (ttt90) cc_final: 0.7272 (ttt90) REVERT: B 63 LEU cc_start: 0.8329 (mt) cc_final: 0.8043 (mt) REVERT: B 80 LEU cc_start: 0.8371 (mp) cc_final: 0.7626 (tt) REVERT: B 82 ILE cc_start: 0.8048 (mp) cc_final: 0.7233 (mp) REVERT: B 89 LYS cc_start: 0.8601 (mmmt) cc_final: 0.8249 (mmmt) REVERT: B 95 ARG cc_start: 0.7670 (ptp90) cc_final: 0.7329 (ttp-170) REVERT: B 101 MET cc_start: 0.6948 (ptt) cc_final: 0.6651 (pmm) REVERT: B 110 THR cc_start: 0.8790 (p) cc_final: 0.8580 (p) REVERT: B 117 LYS cc_start: 0.8671 (tmtt) cc_final: 0.8098 (tmtt) REVERT: B 121 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7531 (mm-30) REVERT: B 123 ILE cc_start: 0.9182 (OUTLIER) cc_final: 0.8912 (tp) REVERT: B 129 LYS cc_start: 0.8187 (ttpp) cc_final: 0.7701 (ttpp) REVERT: B 131 ILE cc_start: 0.8685 (tp) cc_final: 0.8378 (tp) REVERT: B 135 GLU cc_start: 0.6602 (mm-30) cc_final: 0.6218 (mm-30) REVERT: B 138 HIS cc_start: 0.8061 (m-70) cc_final: 0.7476 (m170) REVERT: B 157 MET cc_start: 0.7119 (ttp) cc_final: 0.6725 (ttp) REVERT: B 161 LYS cc_start: 0.7769 (mtmm) cc_final: 0.6649 (mtmm) REVERT: B 171 MET cc_start: 0.6719 (mmm) cc_final: 0.6497 (tmm) REVERT: B 179 GLN cc_start: 0.8067 (mp10) cc_final: 0.7724 (mp10) REVERT: B 185 HIS cc_start: 0.7464 (t70) cc_final: 0.6684 (t70) REVERT: B 206 PHE cc_start: 0.7362 (t80) cc_final: 0.7123 (t80) REVERT: B 210 LEU cc_start: 0.7848 (mt) cc_final: 0.6955 (mt) REVERT: B 214 ASP cc_start: 0.8180 (m-30) cc_final: 0.7673 (m-30) REVERT: B 241 ASN cc_start: 0.7161 (t0) cc_final: 0.6901 (t0) REVERT: B 251 GLN cc_start: 0.8146 (mm-40) cc_final: 0.7542 (mm110) REVERT: B 258 ASP cc_start: 0.6998 (OUTLIER) cc_final: 0.6591 (m-30) REVERT: B 271 PHE cc_start: 0.7855 (t80) cc_final: 0.7444 (t80) REVERT: B 308 TRP cc_start: 0.6741 (m100) cc_final: 0.6348 (m100) REVERT: C 8 ARG cc_start: 0.7967 (mtp85) cc_final: 0.7643 (mtt-85) REVERT: C 13 LYS cc_start: 0.8663 (tptt) cc_final: 0.8418 (tptt) REVERT: C 14 ARG cc_start: 0.7046 (mtm110) cc_final: 0.6719 (mtm110) REVERT: C 24 LYS cc_start: 0.8295 (ttpp) cc_final: 0.7957 (ttpp) REVERT: C 29 MET cc_start: 0.7410 (mtp) cc_final: 0.7033 (mtp) REVERT: C 33 ARG cc_start: 0.7947 (mtp-110) cc_final: 0.7638 (mtp-110) REVERT: C 41 GLU cc_start: 0.7161 (OUTLIER) cc_final: 0.6767 (mp0) REVERT: C 44 CYS cc_start: 0.7651 (m) cc_final: 0.7200 (m) REVERT: C 55 LYS cc_start: 0.7680 (mtmt) cc_final: 0.6590 (ptpp) REVERT: C 61 LYS cc_start: 0.8492 (tppt) cc_final: 0.7976 (tppt) REVERT: C 77 ILE cc_start: 0.8492 (tp) cc_final: 0.8246 (tp) REVERT: C 98 LEU cc_start: 0.8464 (tp) cc_final: 0.8106 (tp) REVERT: C 101 MET cc_start: 0.7429 (ppp) cc_final: 0.6848 (ppp) REVERT: C 117 LYS cc_start: 0.8744 (tmtt) cc_final: 0.8347 (tmtt) REVERT: C 118 ARG cc_start: 0.7819 (mtp180) cc_final: 0.7299 (mtm-85) REVERT: C 128 VAL cc_start: 0.8609 (t) cc_final: 0.8140 (p) REVERT: C 134 ASP cc_start: 0.6738 (m-30) cc_final: 0.6395 (m-30) REVERT: C 135 GLU cc_start: 0.6787 (mm-30) cc_final: 0.6374 (mm-30) REVERT: C 137 GLN cc_start: 0.8218 (pm20) cc_final: 0.7853 (pm20) REVERT: C 178 LEU cc_start: 0.8575 (mp) cc_final: 0.8275 (mp) REVERT: C 183 GLN cc_start: 0.7736 (mp10) cc_final: 0.7256 (mp10) REVERT: C 187 ARG cc_start: 0.7680 (ttm110) cc_final: 0.6897 (mtt90) REVERT: C 199 TYR cc_start: 0.5222 (p90) cc_final: 0.4979 (p90) REVERT: C 241 ASN cc_start: 0.7429 (t0) cc_final: 0.7147 (t0) REVERT: C 251 GLN cc_start: 0.8310 (mm-40) cc_final: 0.7778 (mm110) REVERT: C 273 SER cc_start: 0.8111 (OUTLIER) cc_final: 0.7840 (t) REVERT: D 8 ARG cc_start: 0.8044 (ptp-110) cc_final: 0.7740 (ptp-110) REVERT: D 13 LYS cc_start: 0.7904 (tptt) cc_final: 0.7621 (tptt) REVERT: D 16 PHE cc_start: 0.7377 (t80) cc_final: 0.7030 (t80) REVERT: D 17 VAL cc_start: 0.8459 (t) cc_final: 0.8187 (t) REVERT: D 29 MET cc_start: 0.7295 (OUTLIER) cc_final: 0.6902 (mmp) REVERT: D 33 ARG cc_start: 0.7609 (ttp-110) cc_final: 0.7341 (ttp-110) REVERT: D 36 SER cc_start: 0.8588 (m) cc_final: 0.7984 (p) REVERT: D 37 ASP cc_start: 0.7062 (p0) cc_final: 0.6630 (p0) REVERT: D 41 GLU cc_start: 0.7171 (OUTLIER) cc_final: 0.6957 (mp0) REVERT: D 60 LYS cc_start: 0.8149 (mmmt) cc_final: 0.7886 (mmtp) REVERT: D 61 LYS cc_start: 0.8521 (tppt) cc_final: 0.7675 (tppt) REVERT: D 62 TYR cc_start: 0.8973 (t80) cc_final: 0.8744 (t80) REVERT: D 64 ASN cc_start: 0.8623 (t0) cc_final: 0.8286 (t0) REVERT: D 86 ASP cc_start: 0.7265 (t70) cc_final: 0.6876 (t0) REVERT: D 87 ASN cc_start: 0.8685 (m110) cc_final: 0.7795 (m110) REVERT: D 117 LYS cc_start: 0.8384 (tmtt) cc_final: 0.7111 (tmtt) REVERT: D 135 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6604 (mm-30) REVERT: D 145 ASN cc_start: 0.7517 (m110) cc_final: 0.7273 (m110) REVERT: D 157 MET cc_start: 0.7368 (OUTLIER) cc_final: 0.7076 (tmm) REVERT: D 173 TYR cc_start: 0.8230 (p90) cc_final: 0.7876 (p90) REVERT: D 188 PHE cc_start: 0.7306 (m-80) cc_final: 0.6955 (m-10) REVERT: D 191 GLN cc_start: 0.7311 (mp10) cc_final: 0.6742 (mp10) REVERT: D 225 LEU cc_start: 0.7388 (OUTLIER) cc_final: 0.7105 (tp) REVERT: D 237 PHE cc_start: 0.7427 (t80) cc_final: 0.7032 (t80) REVERT: D 258 ASP cc_start: 0.6957 (OUTLIER) cc_final: 0.6508 (m-30) REVERT: D 265 THR cc_start: 0.6626 (OUTLIER) cc_final: 0.6388 (p) REVERT: D 271 PHE cc_start: 0.7807 (t80) cc_final: 0.7284 (t80) REVERT: D 275 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.7311 (mt) REVERT: D 279 ASP cc_start: 0.5831 (t0) cc_final: 0.5628 (t0) REVERT: D 296 GLU cc_start: 0.7266 (OUTLIER) cc_final: 0.6889 (tm-30) REVERT: E 11 ARG cc_start: 0.7834 (tmm-80) cc_final: 0.7557 (tmm-80) REVERT: E 23 ARG cc_start: 0.7552 (ptt-90) cc_final: 0.7223 (ptt-90) REVERT: E 24 LYS cc_start: 0.8135 (tmtt) cc_final: 0.7756 (tttm) REVERT: E 31 ARG cc_start: 0.8395 (ttt90) cc_final: 0.8053 (mtp85) REVERT: E 41 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6838 (tp30) REVERT: E 59 ILE cc_start: 0.8322 (mt) cc_final: 0.8000 (mm) REVERT: E 60 LYS cc_start: 0.8288 (mmmt) cc_final: 0.7968 (mmtp) REVERT: E 61 LYS cc_start: 0.8170 (tppt) cc_final: 0.7902 (tppt) REVERT: E 95 ARG cc_start: 0.7975 (mtm110) cc_final: 0.7480 (ptp90) REVERT: E 107 LEU cc_start: 0.8114 (OUTLIER) cc_final: 0.7910 (pt) REVERT: E 109 GLU cc_start: 0.7329 (pp20) cc_final: 0.6431 (pm20) REVERT: E 118 ARG cc_start: 0.7907 (ttm170) cc_final: 0.7362 (mtp85) REVERT: E 129 LYS cc_start: 0.8410 (mmtt) cc_final: 0.7986 (mmtt) REVERT: E 137 GLN cc_start: 0.7926 (pm20) cc_final: 0.7675 (pm20) REVERT: E 146 ARG cc_start: 0.7665 (ptm160) cc_final: 0.7332 (ptm-80) REVERT: E 150 GLN cc_start: 0.7709 (mp10) cc_final: 0.7508 (mp10) REVERT: E 156 LYS cc_start: 0.8074 (ttpp) cc_final: 0.7645 (ttpp) REVERT: E 157 MET cc_start: 0.7953 (ttp) cc_final: 0.7684 (ttp) REVERT: E 175 LYS cc_start: 0.8410 (ptmt) cc_final: 0.7900 (ttpp) REVERT: E 176 VAL cc_start: 0.8520 (m) cc_final: 0.8156 (p) REVERT: E 210 LEU cc_start: 0.8314 (mt) cc_final: 0.7805 (mt) REVERT: E 211 GLU cc_start: 0.7502 (pp20) cc_final: 0.6415 (pp20) REVERT: E 212 TYR cc_start: 0.7640 (m-10) cc_final: 0.6986 (m-80) REVERT: E 215 LYS cc_start: 0.8390 (pttp) cc_final: 0.8155 (pttp) REVERT: E 217 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7796 (mt) REVERT: E 230 LEU cc_start: 0.7500 (OUTLIER) cc_final: 0.7206 (pt) REVERT: E 233 LYS cc_start: 0.7440 (OUTLIER) cc_final: 0.7131 (pttm) REVERT: E 241 ASN cc_start: 0.7387 (m-40) cc_final: 0.7183 (m-40) REVERT: E 255 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6649 (mt-10) REVERT: E 263 THR cc_start: 0.7572 (OUTLIER) cc_final: 0.7135 (m) REVERT: E 276 THR cc_start: 0.7873 (p) cc_final: 0.7568 (t) REVERT: F 8 ARG cc_start: 0.8218 (ttm-80) cc_final: 0.7873 (mmm-85) REVERT: F 13 LYS cc_start: 0.8791 (tptt) cc_final: 0.8400 (tptm) REVERT: F 23 ARG cc_start: 0.7982 (mtm110) cc_final: 0.7684 (mtt180) REVERT: F 26 LEU cc_start: 0.7858 (mt) cc_final: 0.7576 (pp) REVERT: F 29 MET cc_start: 0.7219 (mtp) cc_final: 0.6742 (mtp) REVERT: F 39 GLU cc_start: 0.7238 (mp0) cc_final: 0.6876 (mp0) REVERT: F 96 GLU cc_start: 0.7341 (pp20) cc_final: 0.7028 (pp20) REVERT: F 109 GLU cc_start: 0.8006 (pm20) cc_final: 0.7661 (pm20) REVERT: F 117 LYS cc_start: 0.8651 (tmtt) cc_final: 0.7809 (tmtt) REVERT: F 121 GLU cc_start: 0.7148 (mm-30) cc_final: 0.6864 (mm-30) REVERT: F 137 GLN cc_start: 0.8233 (pm20) cc_final: 0.7497 (pm20) REVERT: F 150 GLN cc_start: 0.7399 (mm-40) cc_final: 0.6943 (mm110) REVERT: F 153 ASN cc_start: 0.8295 (m-40) cc_final: 0.7588 (m110) REVERT: F 155 LEU cc_start: 0.8642 (mt) cc_final: 0.8223 (mt) REVERT: F 156 LYS cc_start: 0.8432 (ttpp) cc_final: 0.8050 (ttmm) REVERT: F 171 MET cc_start: 0.7245 (mmm) cc_final: 0.6264 (mmm) REVERT: F 175 LYS cc_start: 0.8147 (ptmt) cc_final: 0.7423 (ptmt) REVERT: F 179 GLN cc_start: 0.8397 (mt0) cc_final: 0.7856 (mt0) REVERT: F 191 GLN cc_start: 0.6692 (mp10) cc_final: 0.6214 (mp10) REVERT: F 213 LEU cc_start: 0.8293 (tt) cc_final: 0.8064 (tt) REVERT: F 230 LEU cc_start: 0.8008 (tt) cc_final: 0.7788 (tp) REVERT: F 258 ASP cc_start: 0.7531 (OUTLIER) cc_final: 0.7248 (m-30) REVERT: F 269 PHE cc_start: 0.6946 (t80) cc_final: 0.6457 (t80) REVERT: F 285 LYS cc_start: 0.8271 (tptt) cc_final: 0.7951 (mmmt) REVERT: F 286 ASN cc_start: 0.7423 (t0) cc_final: 0.6631 (t0) REVERT: G 11 ARG cc_start: 0.7932 (tmm-80) cc_final: 0.7311 (tmm-80) REVERT: G 14 ARG cc_start: 0.8003 (mpp80) cc_final: 0.7801 (mpp-170) REVERT: G 29 MET cc_start: 0.7276 (mtp) cc_final: 0.6761 (mtp) REVERT: G 46 MET cc_start: 0.7923 (tpp) cc_final: 0.7688 (tmm) REVERT: G 59 ILE cc_start: 0.8353 (tt) cc_final: 0.8057 (mm) REVERT: G 60 LYS cc_start: 0.8195 (mmmt) cc_final: 0.7578 (tptp) REVERT: G 61 LYS cc_start: 0.8329 (tppt) cc_final: 0.7387 (tppt) REVERT: G 95 ARG cc_start: 0.8043 (ptt180) cc_final: 0.7698 (mtm110) REVERT: G 98 LEU cc_start: 0.7082 (tp) cc_final: 0.6743 (mt) REVERT: G 107 LEU cc_start: 0.8042 (OUTLIER) cc_final: 0.7822 (pt) REVERT: G 117 LYS cc_start: 0.8269 (OUTLIER) cc_final: 0.7858 (mmtt) REVERT: G 121 GLU cc_start: 0.5764 (OUTLIER) cc_final: 0.5283 (pp20) REVERT: G 134 ASP cc_start: 0.6300 (OUTLIER) cc_final: 0.5910 (m-30) REVERT: G 141 GLU cc_start: 0.6811 (tp30) cc_final: 0.6387 (tp30) REVERT: G 150 GLN cc_start: 0.7744 (mm-40) cc_final: 0.7402 (mm-40) REVERT: G 171 MET cc_start: 0.7300 (mmm) cc_final: 0.7056 (mmm) REVERT: G 184 LEU cc_start: 0.6687 (OUTLIER) cc_final: 0.6244 (tp) REVERT: G 206 PHE cc_start: 0.6974 (p90) cc_final: 0.6745 (p90) REVERT: G 210 LEU cc_start: 0.8061 (mt) cc_final: 0.6619 (tt) REVERT: G 211 GLU cc_start: 0.8077 (pt0) cc_final: 0.7456 (tm-30) REVERT: G 214 ASP cc_start: 0.7387 (m-30) cc_final: 0.6906 (m-30) REVERT: G 243 ARG cc_start: 0.6657 (ttm170) cc_final: 0.6017 (ttm170) REVERT: G 255 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7164 (mt-10) REVERT: G 263 THR cc_start: 0.6895 (t) cc_final: 0.6602 (m) REVERT: H 11 ARG cc_start: 0.7730 (tmm-80) cc_final: 0.7089 (tmm-80) REVERT: H 29 MET cc_start: 0.7072 (ptp) cc_final: 0.6775 (ptp) REVERT: H 31 ARG cc_start: 0.8523 (mtm110) cc_final: 0.8149 (mtm180) REVERT: H 60 LYS cc_start: 0.8646 (mmmt) cc_final: 0.7907 (mmmm) REVERT: H 101 MET cc_start: 0.5046 (ppp) cc_final: 0.4528 (ppp) REVERT: H 118 ARG cc_start: 0.8048 (ttm170) cc_final: 0.7266 (ttm170) REVERT: H 121 GLU cc_start: 0.6395 (pp20) cc_final: 0.6001 (pp20) REVERT: H 128 VAL cc_start: 0.7584 (t) cc_final: 0.6622 (m) REVERT: H 141 GLU cc_start: 0.5701 (tp30) cc_final: 0.5344 (tp30) REVERT: H 154 TRP cc_start: 0.8029 (t-100) cc_final: 0.7478 (t-100) REVERT: H 161 LYS cc_start: 0.8391 (ptmm) cc_final: 0.8090 (ptmm) REVERT: H 190 ILE cc_start: 0.7584 (mt) cc_final: 0.7323 (pt) REVERT: I 41 GLU cc_start: 0.7495 (mp0) cc_final: 0.7070 (mp0) REVERT: I 60 LYS cc_start: 0.8461 (mmmt) cc_final: 0.8227 (mmmt) REVERT: I 61 LYS cc_start: 0.8138 (tppt) cc_final: 0.7661 (tppt) REVERT: I 95 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7711 (ptm160) REVERT: I 101 MET cc_start: 0.6979 (ppp) cc_final: 0.6676 (ppp) REVERT: I 129 LYS cc_start: 0.8355 (mmtt) cc_final: 0.7647 (mtpp) REVERT: I 156 LYS cc_start: 0.8444 (ttpp) cc_final: 0.8132 (ttpp) REVERT: I 161 LYS cc_start: 0.8511 (mtmm) cc_final: 0.7978 (ttmm) REVERT: I 169 PHE cc_start: 0.6672 (m-80) cc_final: 0.6374 (m-80) REVERT: I 171 MET cc_start: 0.7422 (mmm) cc_final: 0.7138 (mmm) REVERT: I 179 GLN cc_start: 0.8646 (mt0) cc_final: 0.8407 (mt0) REVERT: I 208 THR cc_start: 0.6150 (m) cc_final: 0.5663 (p) REVERT: I 247 ASN cc_start: 0.7613 (t0) cc_final: 0.7329 (t0) REVERT: I 258 ASP cc_start: 0.6755 (OUTLIER) cc_final: 0.6526 (m-30) REVERT: I 271 PHE cc_start: 0.7720 (t80) cc_final: 0.6958 (t80) REVERT: I 300 ARG cc_start: 0.6889 (ttp80) cc_final: 0.6185 (ttp80) REVERT: J 35 LEU cc_start: 0.8275 (tp) cc_final: 0.8037 (tp) REVERT: J 60 LYS cc_start: 0.8593 (mmmt) cc_final: 0.7439 (mmmm) REVERT: J 89 LYS cc_start: 0.8426 (mmmt) cc_final: 0.7874 (ttmm) REVERT: J 105 LEU cc_start: 0.7945 (OUTLIER) cc_final: 0.6608 (tp) REVERT: J 117 LYS cc_start: 0.8565 (tmtt) cc_final: 0.7985 (tmtt) REVERT: J 141 GLU cc_start: 0.6621 (tt0) cc_final: 0.6253 (tm-30) REVERT: J 151 VAL cc_start: 0.8752 (m) cc_final: 0.8478 (t) REVERT: J 156 LYS cc_start: 0.8256 (ttpp) cc_final: 0.7822 (ttmm) REVERT: J 158 ILE cc_start: 0.8345 (tp) cc_final: 0.8059 (tt) REVERT: J 161 LYS cc_start: 0.8542 (mtmm) cc_final: 0.7926 (mtmm) REVERT: J 171 MET cc_start: 0.7157 (mmm) cc_final: 0.6838 (mmm) REVERT: J 172 PRO cc_start: 0.8432 (Cg_exo) cc_final: 0.8227 (Cg_endo) REVERT: J 175 LYS cc_start: 0.8301 (ptmt) cc_final: 0.7904 (ptmt) REVERT: J 184 LEU cc_start: 0.8290 (mt) cc_final: 0.7953 (mt) REVERT: J 189 SER cc_start: 0.7598 (m) cc_final: 0.7044 (t) REVERT: J 193 GLU cc_start: 0.7284 (tp30) cc_final: 0.6850 (tp30) REVERT: J 207 LYS cc_start: 0.8808 (mmtm) cc_final: 0.8351 (mptt) REVERT: J 211 GLU cc_start: 0.7710 (pp20) cc_final: 0.7195 (pp20) REVERT: J 217 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7802 (mt) REVERT: J 232 LYS cc_start: 0.8502 (mmtm) cc_final: 0.8187 (mmtm) REVERT: J 274 LYS cc_start: 0.8578 (mttt) cc_final: 0.7937 (mtmm) REVERT: J 288 PHE cc_start: 0.6709 (m-80) cc_final: 0.6069 (t80) REVERT: K 26 LEU cc_start: 0.8781 (mt) cc_final: 0.8268 (mt) REVERT: K 29 MET cc_start: 0.7173 (mtp) cc_final: 0.6770 (mtp) REVERT: K 30 ASP cc_start: 0.7607 (m-30) cc_final: 0.7390 (m-30) REVERT: K 37 ASP cc_start: 0.7828 (p0) cc_final: 0.7017 (p0) REVERT: K 39 GLU cc_start: 0.6408 (mm-30) cc_final: 0.6037 (mm-30) REVERT: K 44 CYS cc_start: 0.8008 (m) cc_final: 0.7710 (m) REVERT: K 60 LYS cc_start: 0.8232 (mmmt) cc_final: 0.7810 (mmmt) REVERT: K 62 TYR cc_start: 0.8373 (t80) cc_final: 0.7934 (t80) REVERT: K 86 ASP cc_start: 0.7257 (t70) cc_final: 0.6935 (t70) REVERT: K 87 ASN cc_start: 0.7760 (m110) cc_final: 0.7311 (m-40) REVERT: K 89 LYS cc_start: 0.8613 (mmmt) cc_final: 0.8354 (mmmt) REVERT: K 117 LYS cc_start: 0.8409 (tmtt) cc_final: 0.8136 (tmtt) REVERT: K 118 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.6872 (ttm170) REVERT: K 121 GLU cc_start: 0.7492 (pp20) cc_final: 0.6911 (pp20) REVERT: K 135 GLU cc_start: 0.6661 (mm-30) cc_final: 0.5747 (tp30) REVERT: K 141 GLU cc_start: 0.7156 (tm-30) cc_final: 0.6301 (tp30) REVERT: K 161 LYS cc_start: 0.9083 (tppp) cc_final: 0.8462 (ttmm) REVERT: K 171 MET cc_start: 0.7569 (mmm) cc_final: 0.7221 (mmm) REVERT: K 175 LYS cc_start: 0.8323 (ptmt) cc_final: 0.7554 (ptmm) REVERT: K 179 GLN cc_start: 0.8191 (OUTLIER) cc_final: 0.7967 (mp10) REVERT: K 208 THR cc_start: 0.7615 (p) cc_final: 0.7306 (t) REVERT: K 211 GLU cc_start: 0.6987 (pp20) cc_final: 0.6720 (pp20) REVERT: K 282 ASN cc_start: 0.7896 (p0) cc_final: 0.7509 (p0) REVERT: K 285 LYS cc_start: 0.8408 (tptt) cc_final: 0.8042 (tptm) REVERT: L 25 ILE cc_start: 0.8439 (mm) cc_final: 0.8193 (mm) REVERT: L 29 MET cc_start: 0.7826 (mtp) cc_final: 0.6372 (mtp) REVERT: L 33 ARG cc_start: 0.6681 (ttp-110) cc_final: 0.6119 (ttp-110) REVERT: L 39 GLU cc_start: 0.5827 (mp0) cc_final: 0.5550 (mp0) REVERT: L 55 LYS cc_start: 0.8033 (mtmm) cc_final: 0.7709 (mtmt) REVERT: L 60 LYS cc_start: 0.8834 (mmmt) cc_final: 0.8062 (mmmt) REVERT: L 62 TYR cc_start: 0.7698 (t80) cc_final: 0.7353 (t80) REVERT: L 64 ASN cc_start: 0.8177 (t0) cc_final: 0.7893 (t0) REVERT: L 65 GLN cc_start: 0.8497 (pt0) cc_final: 0.8140 (pp30) REVERT: L 89 LYS cc_start: 0.7963 (mmmt) cc_final: 0.7592 (mmmt) REVERT: L 96 GLU cc_start: 0.6772 (pp20) cc_final: 0.6545 (pp20) REVERT: L 117 LYS cc_start: 0.8183 (tmtt) cc_final: 0.7640 (tptp) REVERT: L 131 ILE cc_start: 0.7357 (OUTLIER) cc_final: 0.7069 (pt) REVERT: L 132 ILE cc_start: 0.8520 (mt) cc_final: 0.7891 (mp) REVERT: L 136 PHE cc_start: 0.8503 (t80) cc_final: 0.7930 (t80) REVERT: L 156 LYS cc_start: 0.8150 (ttpp) cc_final: 0.7716 (ttmm) REVERT: L 168 ILE cc_start: 0.8125 (mm) cc_final: 0.7887 (mm) REVERT: L 175 LYS cc_start: 0.8461 (ptmt) cc_final: 0.7845 (mtmm) REVERT: L 179 GLN cc_start: 0.8195 (mt0) cc_final: 0.7962 (mt0) REVERT: L 212 TYR cc_start: 0.7533 (m-10) cc_final: 0.7229 (m-10) REVERT: L 235 TYR cc_start: 0.7027 (t80) cc_final: 0.6348 (t80) REVERT: L 248 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.7973 (pp) REVERT: L 250 TYR cc_start: 0.7635 (t80) cc_final: 0.7299 (t80) REVERT: L 255 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7889 (mt-10) REVERT: M 14 ARG cc_start: 0.7220 (mtm-85) cc_final: 0.6965 (mtm-85) REVERT: M 28 TYR cc_start: 0.7919 (m-10) cc_final: 0.7174 (m-10) REVERT: M 29 MET cc_start: 0.6788 (mtp) cc_final: 0.6377 (mtp) REVERT: M 31 ARG cc_start: 0.7369 (ttt-90) cc_final: 0.7089 (ttt90) REVERT: M 55 LYS cc_start: 0.7885 (mttp) cc_final: 0.7453 (mtmm) REVERT: M 60 LYS cc_start: 0.8486 (mmmt) cc_final: 0.7946 (mmmt) REVERT: M 61 LYS cc_start: 0.8377 (tppt) cc_final: 0.7856 (tppt) REVERT: M 62 TYR cc_start: 0.8257 (t80) cc_final: 0.7849 (t80) REVERT: M 87 ASN cc_start: 0.7960 (m-40) cc_final: 0.7733 (m-40) REVERT: M 101 MET cc_start: 0.6829 (ppp) cc_final: 0.5885 (ppp) REVERT: M 114 ARG cc_start: 0.8145 (tpt170) cc_final: 0.7723 (tpt170) REVERT: M 121 GLU cc_start: 0.8078 (pp20) cc_final: 0.7269 (tm-30) REVERT: M 136 PHE cc_start: 0.7593 (t80) cc_final: 0.6856 (t80) REVERT: M 153 ASN cc_start: 0.7109 (m-40) cc_final: 0.6902 (m110) REVERT: M 159 LEU cc_start: 0.8132 (tp) cc_final: 0.7909 (tt) REVERT: M 171 MET cc_start: 0.7570 (mmm) cc_final: 0.7217 (tmm) REVERT: M 175 LYS cc_start: 0.8761 (ptmt) cc_final: 0.8276 (ptmt) REVERT: M 178 LEU cc_start: 0.8535 (mp) cc_final: 0.8309 (mp) REVERT: M 211 GLU cc_start: 0.7739 (OUTLIER) cc_final: 0.6953 (pp20) REVERT: M 212 TYR cc_start: 0.7356 (m-10) cc_final: 0.6857 (m-10) REVERT: M 215 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.8325 (pttp) REVERT: M 232 LYS cc_start: 0.8079 (tttp) cc_final: 0.7836 (tttp) REVERT: M 245 LEU cc_start: 0.8315 (tp) cc_final: 0.7794 (pp) REVERT: M 248 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8439 (tp) REVERT: M 255 GLU cc_start: 0.6983 (mt-10) cc_final: 0.6688 (mt-10) REVERT: M 271 PHE cc_start: 0.7430 (t80) cc_final: 0.6803 (t80) REVERT: M 275 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8287 (mt) REVERT: M 280 LYS cc_start: 0.8274 (mmtm) cc_final: 0.7864 (mmmm) REVERT: M 285 LYS cc_start: 0.8858 (tptt) cc_final: 0.8568 (mptt) REVERT: M 300 ARG cc_start: 0.7696 (ttt90) cc_final: 0.7329 (ttt90) REVERT: M 311 TYR cc_start: 0.7449 (t80) cc_final: 0.7055 (t80) REVERT: N 41 GLU cc_start: 0.6288 (OUTLIER) cc_final: 0.5834 (tp30) REVERT: N 60 LYS cc_start: 0.7634 (mmmt) cc_final: 0.7406 (mmmt) REVERT: N 61 LYS cc_start: 0.8226 (mmtt) cc_final: 0.8010 (mmtt) REVERT: N 89 LYS cc_start: 0.7783 (mmmt) cc_final: 0.7439 (mmmt) REVERT: N 135 GLU cc_start: 0.4649 (mm-30) cc_final: 0.4254 (mm-30) REVERT: N 212 TYR cc_start: 0.8029 (m-80) cc_final: 0.7711 (m-80) REVERT: N 213 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8537 (tt) REVERT: N 237 PHE cc_start: 0.7076 (t80) cc_final: 0.6449 (t80) REVERT: N 242 MET cc_start: 0.6708 (tmm) cc_final: 0.6433 (tmm) REVERT: N 243 ARG cc_start: 0.8238 (mtp85) cc_final: 0.7750 (mmm-85) REVERT: N 250 TYR cc_start: 0.7471 (t80) cc_final: 0.7228 (t80) REVERT: N 257 ILE cc_start: 0.8286 (tp) cc_final: 0.8029 (pt) outliers start: 258 outliers final: 148 residues processed: 1478 average time/residue: 0.5364 time to fit residues: 1208.3946 Evaluate side-chains 1480 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1291 time to evaluate : 3.771 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 82 ILE Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 6 GLU Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 121 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 175 LYS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 41 GLU Chi-restraints excluded: chain D residue 101 MET Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 261 HIS Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 265 THR Chi-restraints excluded: chain D residue 275 LEU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 30 ASP Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 107 LEU Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 230 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 300 ARG Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 81 HIS Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain I residue 9 ILE Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 116 THR Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 142 GLU Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 279 ASP Chi-restraints excluded: chain J residue 282 ASN Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 107 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 189 SER Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 143 ARG Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 254 ILE Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 155 LEU Chi-restraints excluded: chain M residue 183 GLN Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 211 GLU Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 275 LEU Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 234 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 279 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 143 optimal weight: 0.6980 chunk 383 optimal weight: 0.9980 chunk 84 optimal weight: 6.9990 chunk 249 optimal weight: 0.0980 chunk 104 optimal weight: 0.1980 chunk 425 optimal weight: 0.4980 chunk 353 optimal weight: 0.3980 chunk 197 optimal weight: 8.9990 chunk 35 optimal weight: 0.9980 chunk 140 optimal weight: 2.9990 chunk 223 optimal weight: 0.9990 overall best weight: 0.3780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 222 GLN ** B 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 GLN C 231 GLN C 314 HIS ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 81 HIS ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6734 moved from start: 0.5311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 37268 Z= 0.199 Angle : 0.745 16.821 50798 Z= 0.365 Chirality : 0.045 0.225 5678 Planarity : 0.005 0.088 6232 Dihedral : 15.718 90.664 6133 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 17.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.51 % Favored : 92.49 % Rotamer: Outliers : 6.26 % Allowed : 33.88 % Favored : 59.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.73 (0.13), residues: 4326 helix: -0.37 (0.11), residues: 2254 sheet: -1.89 (0.26), residues: 476 loop : -1.89 (0.16), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 154 HIS 0.012 0.001 HIS G 185 PHE 0.026 0.002 PHE N 271 TYR 0.043 0.001 TYR H 212 ARG 0.011 0.001 ARG F 14 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1557 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1322 time to evaluate : 3.947 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: A 5 ARG cc_start: 0.7969 (mmm160) cc_final: 0.7388 (mmm160) REVERT: A 31 ARG cc_start: 0.7904 (ttt90) cc_final: 0.7702 (ttt90) REVERT: A 60 LYS cc_start: 0.8258 (mmmt) cc_final: 0.7861 (mmmt) REVERT: A 89 LYS cc_start: 0.8129 (mmmt) cc_final: 0.7518 (mmmt) REVERT: A 100 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7764 (tt0) REVERT: A 117 LYS cc_start: 0.8565 (tmtt) cc_final: 0.8275 (tmtt) REVERT: A 136 PHE cc_start: 0.7518 (t80) cc_final: 0.6612 (m-80) REVERT: A 154 TRP cc_start: 0.8293 (t60) cc_final: 0.7982 (t60) REVERT: A 157 MET cc_start: 0.7912 (ttp) cc_final: 0.7592 (ttp) REVERT: A 183 GLN cc_start: 0.7310 (mt0) cc_final: 0.6863 (tm-30) REVERT: A 241 ASN cc_start: 0.7878 (t0) cc_final: 0.7677 (t0) REVERT: B 17 VAL cc_start: 0.7425 (m) cc_final: 0.7082 (p) REVERT: B 24 LYS cc_start: 0.8608 (tttt) cc_final: 0.8202 (ttpt) REVERT: B 28 TYR cc_start: 0.7926 (m-10) cc_final: 0.7527 (m-10) REVERT: B 31 ARG cc_start: 0.7668 (ttt90) cc_final: 0.7339 (ttt90) REVERT: B 48 TYR cc_start: 0.7887 (m-80) cc_final: 0.7586 (m-80) REVERT: B 63 LEU cc_start: 0.8370 (mt) cc_final: 0.8112 (mt) REVERT: B 80 LEU cc_start: 0.8254 (mp) cc_final: 0.7524 (tt) REVERT: B 89 LYS cc_start: 0.8589 (mmmt) cc_final: 0.8148 (mmmt) REVERT: B 95 ARG cc_start: 0.7475 (ptp90) cc_final: 0.7145 (ttp-110) REVERT: B 101 MET cc_start: 0.6910 (ptt) cc_final: 0.6661 (pmm) REVERT: B 109 GLU cc_start: 0.7287 (pm20) cc_final: 0.6933 (pm20) REVERT: B 110 THR cc_start: 0.8649 (p) cc_final: 0.8445 (p) REVERT: B 117 LYS cc_start: 0.8617 (tmtt) cc_final: 0.8270 (tmtt) REVERT: B 123 ILE cc_start: 0.9174 (OUTLIER) cc_final: 0.8832 (tp) REVERT: B 129 LYS cc_start: 0.8347 (ttpp) cc_final: 0.7890 (ttpp) REVERT: B 134 ASP cc_start: 0.6651 (t0) cc_final: 0.6191 (t0) REVERT: B 135 GLU cc_start: 0.6607 (mm-30) cc_final: 0.6139 (mm-30) REVERT: B 138 HIS cc_start: 0.7954 (m-70) cc_final: 0.7516 (m170) REVERT: B 157 MET cc_start: 0.7237 (ttp) cc_final: 0.6802 (ttp) REVERT: B 161 LYS cc_start: 0.7831 (mtmm) cc_final: 0.6706 (mtmm) REVERT: B 168 ILE cc_start: 0.7922 (mt) cc_final: 0.7446 (pt) REVERT: B 171 MET cc_start: 0.6750 (mmm) cc_final: 0.6488 (mmm) REVERT: B 181 ASN cc_start: 0.7654 (t0) cc_final: 0.7449 (t0) REVERT: B 185 HIS cc_start: 0.7233 (t70) cc_final: 0.6908 (t70) REVERT: B 210 LEU cc_start: 0.7802 (mt) cc_final: 0.6881 (mt) REVERT: B 214 ASP cc_start: 0.8047 (m-30) cc_final: 0.7621 (m-30) REVERT: B 241 ASN cc_start: 0.7208 (t0) cc_final: 0.6902 (t0) REVERT: B 251 GLN cc_start: 0.8068 (mm-40) cc_final: 0.7435 (mm110) REVERT: B 258 ASP cc_start: 0.6993 (OUTLIER) cc_final: 0.6588 (m-30) REVERT: B 271 PHE cc_start: 0.7720 (t80) cc_final: 0.7301 (t80) REVERT: C 8 ARG cc_start: 0.7902 (mtp85) cc_final: 0.7626 (mtt-85) REVERT: C 13 LYS cc_start: 0.8716 (tptt) cc_final: 0.8435 (tptt) REVERT: C 14 ARG cc_start: 0.7020 (mtm110) cc_final: 0.6681 (mtm110) REVERT: C 23 ARG cc_start: 0.7554 (ptt180) cc_final: 0.7130 (mtm110) REVERT: C 24 LYS cc_start: 0.8151 (ttpp) cc_final: 0.7882 (ttpp) REVERT: C 29 MET cc_start: 0.7340 (mtp) cc_final: 0.7081 (mtp) REVERT: C 33 ARG cc_start: 0.7920 (mtp-110) cc_final: 0.7653 (ptm160) REVERT: C 41 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6777 (mp0) REVERT: C 44 CYS cc_start: 0.7508 (m) cc_final: 0.7051 (m) REVERT: C 55 LYS cc_start: 0.7513 (mtmt) cc_final: 0.6717 (ptpp) REVERT: C 61 LYS cc_start: 0.8390 (tppt) cc_final: 0.7905 (tppt) REVERT: C 77 ILE cc_start: 0.8446 (tp) cc_final: 0.8212 (tp) REVERT: C 89 LYS cc_start: 0.8643 (mmmt) cc_final: 0.8268 (mmmt) REVERT: C 95 ARG cc_start: 0.8308 (mtm110) cc_final: 0.7937 (mtm-85) REVERT: C 98 LEU cc_start: 0.8438 (tp) cc_final: 0.8048 (tp) REVERT: C 101 MET cc_start: 0.7358 (ppp) cc_final: 0.7095 (ppp) REVERT: C 117 LYS cc_start: 0.8850 (tmtt) cc_final: 0.8148 (tmtt) REVERT: C 118 ARG cc_start: 0.7842 (mtp180) cc_final: 0.7633 (mtp180) REVERT: C 128 VAL cc_start: 0.8632 (t) cc_final: 0.8216 (p) REVERT: C 134 ASP cc_start: 0.6669 (m-30) cc_final: 0.6319 (m-30) REVERT: C 135 GLU cc_start: 0.6711 (mm-30) cc_final: 0.6125 (mm-30) REVERT: C 146 ARG cc_start: 0.7176 (ptm-80) cc_final: 0.6955 (ptm-80) REVERT: C 160 ASN cc_start: 0.8065 (m-40) cc_final: 0.7861 (m-40) REVERT: C 166 ILE cc_start: 0.8188 (tp) cc_final: 0.7591 (pt) REVERT: C 183 GLN cc_start: 0.7479 (mp10) cc_final: 0.7187 (mp10) REVERT: C 187 ARG cc_start: 0.7523 (ttm110) cc_final: 0.6474 (mtt90) REVERT: C 199 TYR cc_start: 0.5414 (p90) cc_final: 0.5134 (p90) REVERT: C 241 ASN cc_start: 0.7352 (t0) cc_final: 0.7072 (t0) REVERT: C 251 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7611 (mm110) REVERT: C 258 ASP cc_start: 0.5609 (OUTLIER) cc_final: 0.5382 (m-30) REVERT: C 273 SER cc_start: 0.8073 (OUTLIER) cc_final: 0.7652 (p) REVERT: C 279 ASP cc_start: 0.6279 (m-30) cc_final: 0.6036 (m-30) REVERT: D 13 LYS cc_start: 0.7790 (tptt) cc_final: 0.7551 (tptt) REVERT: D 29 MET cc_start: 0.7221 (OUTLIER) cc_final: 0.6829 (mmp) REVERT: D 33 ARG cc_start: 0.7675 (ttp-110) cc_final: 0.7343 (ttp-110) REVERT: D 37 ASP cc_start: 0.7055 (p0) cc_final: 0.6616 (p0) REVERT: D 60 LYS cc_start: 0.8063 (mmmt) cc_final: 0.7843 (mmtp) REVERT: D 61 LYS cc_start: 0.8496 (tppt) cc_final: 0.7692 (tppt) REVERT: D 64 ASN cc_start: 0.8608 (t0) cc_final: 0.8238 (t0) REVERT: D 86 ASP cc_start: 0.7342 (t70) cc_final: 0.6904 (t0) REVERT: D 87 ASN cc_start: 0.8473 (m110) cc_final: 0.7712 (m110) REVERT: D 114 ARG cc_start: 0.7570 (ptp-170) cc_final: 0.7215 (ptp-170) REVERT: D 117 LYS cc_start: 0.8302 (tmtt) cc_final: 0.7803 (tmtt) REVERT: D 137 GLN cc_start: 0.8363 (pm20) cc_final: 0.7794 (pm20) REVERT: D 145 ASN cc_start: 0.7525 (m110) cc_final: 0.7240 (m110) REVERT: D 157 MET cc_start: 0.7372 (OUTLIER) cc_final: 0.7111 (tmm) REVERT: D 173 TYR cc_start: 0.8023 (p90) cc_final: 0.7745 (p90) REVERT: D 188 PHE cc_start: 0.7162 (m-80) cc_final: 0.6857 (m-10) REVERT: D 191 GLN cc_start: 0.7334 (mp10) cc_final: 0.6680 (mp10) REVERT: D 193 GLU cc_start: 0.7985 (tp30) cc_final: 0.7260 (tp30) REVERT: D 194 LEU cc_start: 0.7665 (tp) cc_final: 0.7234 (tp) REVERT: D 211 GLU cc_start: 0.7378 (pp20) cc_final: 0.6956 (pp20) REVERT: D 212 TYR cc_start: 0.7327 (m-10) cc_final: 0.7073 (m-10) REVERT: D 225 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.7072 (tp) REVERT: D 237 PHE cc_start: 0.7298 (t80) cc_final: 0.6855 (t80) REVERT: D 258 ASP cc_start: 0.6925 (OUTLIER) cc_final: 0.6489 (m-30) REVERT: D 271 PHE cc_start: 0.7692 (t80) cc_final: 0.7193 (t80) REVERT: D 275 LEU cc_start: 0.7719 (mt) cc_final: 0.7250 (mt) REVERT: D 279 ASP cc_start: 0.5707 (t0) cc_final: 0.5476 (t0) REVERT: D 296 GLU cc_start: 0.7259 (OUTLIER) cc_final: 0.6893 (tm-30) REVERT: E 11 ARG cc_start: 0.7735 (tmm-80) cc_final: 0.7462 (tmm-80) REVERT: E 23 ARG cc_start: 0.7531 (ptt-90) cc_final: 0.7001 (ptt-90) REVERT: E 24 LYS cc_start: 0.8120 (tmtt) cc_final: 0.7751 (tttm) REVERT: E 31 ARG cc_start: 0.8348 (ttt90) cc_final: 0.8032 (mtp85) REVERT: E 41 GLU cc_start: 0.7244 (OUTLIER) cc_final: 0.6818 (tp30) REVERT: E 59 ILE cc_start: 0.8255 (mt) cc_final: 0.7961 (mm) REVERT: E 60 LYS cc_start: 0.8273 (mmmt) cc_final: 0.7947 (mmtp) REVERT: E 61 LYS cc_start: 0.8195 (tppt) cc_final: 0.7871 (tppt) REVERT: E 95 ARG cc_start: 0.7954 (mtm110) cc_final: 0.7428 (ptp90) REVERT: E 107 LEU cc_start: 0.7958 (pt) cc_final: 0.7605 (tt) REVERT: E 109 GLU cc_start: 0.7252 (pp20) cc_final: 0.6453 (pm20) REVERT: E 118 ARG cc_start: 0.7808 (ttm170) cc_final: 0.6966 (mtp85) REVERT: E 121 GLU cc_start: 0.7413 (pp20) cc_final: 0.6892 (pp20) REVERT: E 129 LYS cc_start: 0.8394 (mmtt) cc_final: 0.7943 (mmtt) REVERT: E 137 GLN cc_start: 0.7912 (pm20) cc_final: 0.7661 (pm20) REVERT: E 146 ARG cc_start: 0.7615 (ptm160) cc_final: 0.7240 (ptm-80) REVERT: E 156 LYS cc_start: 0.8085 (ttpp) cc_final: 0.7635 (ttpp) REVERT: E 158 ILE cc_start: 0.8866 (OUTLIER) cc_final: 0.8650 (mm) REVERT: E 161 LYS cc_start: 0.8289 (mtmm) cc_final: 0.7998 (mtmm) REVERT: E 175 LYS cc_start: 0.8453 (ptmt) cc_final: 0.7834 (ttpp) REVERT: E 176 VAL cc_start: 0.8449 (m) cc_final: 0.8010 (p) REVERT: E 187 ARG cc_start: 0.7670 (mmm-85) cc_final: 0.6767 (mmt180) REVERT: E 210 LEU cc_start: 0.8251 (mt) cc_final: 0.7822 (mt) REVERT: E 211 GLU cc_start: 0.7473 (pp20) cc_final: 0.6403 (pp20) REVERT: E 212 TYR cc_start: 0.7535 (m-10) cc_final: 0.6970 (m-80) REVERT: E 217 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7722 (mt) REVERT: E 233 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6999 (pttm) REVERT: E 241 ASN cc_start: 0.7288 (m-40) cc_final: 0.7053 (m-40) REVERT: E 255 GLU cc_start: 0.6971 (mt-10) cc_final: 0.6711 (mt-10) REVERT: E 309 GLU cc_start: 0.6926 (OUTLIER) cc_final: 0.6685 (mp0) REVERT: F 8 ARG cc_start: 0.8217 (ttm-80) cc_final: 0.8015 (mmm-85) REVERT: F 13 LYS cc_start: 0.8786 (tptt) cc_final: 0.8377 (tptm) REVERT: F 14 ARG cc_start: 0.7902 (ttm110) cc_final: 0.7701 (ttm-80) REVERT: F 23 ARG cc_start: 0.7870 (mtm110) cc_final: 0.7570 (mtt90) REVERT: F 26 LEU cc_start: 0.7811 (mt) cc_final: 0.7481 (pp) REVERT: F 29 MET cc_start: 0.7178 (mtp) cc_final: 0.6658 (mtp) REVERT: F 39 GLU cc_start: 0.7321 (mp0) cc_final: 0.6918 (mp0) REVERT: F 59 ILE cc_start: 0.8349 (OUTLIER) cc_final: 0.8025 (mt) REVERT: F 95 ARG cc_start: 0.8419 (ptt180) cc_final: 0.8162 (ptp90) REVERT: F 96 GLU cc_start: 0.7378 (pp20) cc_final: 0.7134 (pp20) REVERT: F 109 GLU cc_start: 0.7920 (pm20) cc_final: 0.7547 (pm20) REVERT: F 117 LYS cc_start: 0.8666 (tmtt) cc_final: 0.7836 (tmtt) REVERT: F 121 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6742 (mm-30) REVERT: F 137 GLN cc_start: 0.8133 (pm20) cc_final: 0.7547 (pm20) REVERT: F 141 GLU cc_start: 0.6873 (mp0) cc_final: 0.6312 (tm-30) REVERT: F 150 GLN cc_start: 0.7277 (mm-40) cc_final: 0.6832 (mm110) REVERT: F 153 ASN cc_start: 0.8399 (m-40) cc_final: 0.7638 (m110) REVERT: F 155 LEU cc_start: 0.8623 (mt) cc_final: 0.8189 (mt) REVERT: F 156 LYS cc_start: 0.8424 (ttpp) cc_final: 0.8023 (ttmm) REVERT: F 165 PRO cc_start: 0.8763 (Cg_endo) cc_final: 0.8504 (Cg_exo) REVERT: F 171 MET cc_start: 0.7026 (mmm) cc_final: 0.6251 (mmm) REVERT: F 175 LYS cc_start: 0.8144 (ptmt) cc_final: 0.7485 (ptmt) REVERT: F 179 GLN cc_start: 0.8426 (mt0) cc_final: 0.7907 (mt0) REVERT: F 191 GLN cc_start: 0.6660 (mp10) cc_final: 0.6135 (mp10) REVERT: F 213 LEU cc_start: 0.8402 (tt) cc_final: 0.8166 (tt) REVERT: F 230 LEU cc_start: 0.8020 (tt) cc_final: 0.7795 (tp) REVERT: F 255 GLU cc_start: 0.8312 (tt0) cc_final: 0.8093 (mt-10) REVERT: F 258 ASP cc_start: 0.7543 (OUTLIER) cc_final: 0.7304 (m-30) REVERT: F 269 PHE cc_start: 0.7100 (t80) cc_final: 0.6620 (t80) REVERT: F 285 LYS cc_start: 0.8253 (tptt) cc_final: 0.7911 (mmmt) REVERT: F 290 GLU cc_start: 0.6148 (pm20) cc_final: 0.5889 (pm20) REVERT: F 298 MET cc_start: 0.8608 (mtm) cc_final: 0.8292 (mtm) REVERT: G 11 ARG cc_start: 0.7837 (tmm-80) cc_final: 0.7218 (tmm-80) REVERT: G 14 ARG cc_start: 0.7980 (mpp80) cc_final: 0.7763 (mpp-170) REVERT: G 29 MET cc_start: 0.7334 (mtp) cc_final: 0.6802 (mtp) REVERT: G 59 ILE cc_start: 0.8345 (tt) cc_final: 0.8079 (mm) REVERT: G 60 LYS cc_start: 0.8148 (mmmt) cc_final: 0.7561 (tptp) REVERT: G 61 LYS cc_start: 0.8289 (tppt) cc_final: 0.7337 (tppt) REVERT: G 80 LEU cc_start: 0.7704 (tp) cc_final: 0.7473 (mt) REVERT: G 95 ARG cc_start: 0.8088 (ptt180) cc_final: 0.7711 (mtm110) REVERT: G 98 LEU cc_start: 0.7135 (tp) cc_final: 0.6828 (mt) REVERT: G 107 LEU cc_start: 0.7818 (OUTLIER) cc_final: 0.7463 (pt) REVERT: G 117 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.7891 (mmtt) REVERT: G 121 GLU cc_start: 0.5769 (OUTLIER) cc_final: 0.5046 (pp20) REVERT: G 134 ASP cc_start: 0.6165 (OUTLIER) cc_final: 0.5751 (m-30) REVERT: G 141 GLU cc_start: 0.6706 (tp30) cc_final: 0.6320 (tp30) REVERT: G 150 GLN cc_start: 0.7693 (mm-40) cc_final: 0.7362 (mm-40) REVERT: G 171 MET cc_start: 0.7228 (mmm) cc_final: 0.7017 (mmm) REVERT: G 184 LEU cc_start: 0.6495 (OUTLIER) cc_final: 0.5888 (tp) REVERT: G 206 PHE cc_start: 0.6975 (p90) cc_final: 0.6742 (p90) REVERT: G 210 LEU cc_start: 0.8029 (mt) cc_final: 0.6595 (tt) REVERT: G 214 ASP cc_start: 0.7238 (m-30) cc_final: 0.6756 (m-30) REVERT: G 243 ARG cc_start: 0.6766 (ttm170) cc_final: 0.6220 (ttm170) REVERT: G 263 THR cc_start: 0.6816 (t) cc_final: 0.6492 (m) REVERT: H 11 ARG cc_start: 0.7683 (tmm-80) cc_final: 0.7064 (tmm-80) REVERT: H 29 MET cc_start: 0.7035 (ptp) cc_final: 0.6758 (ptp) REVERT: H 60 LYS cc_start: 0.8615 (mmmt) cc_final: 0.7861 (mmmm) REVERT: H 101 MET cc_start: 0.5033 (ppp) cc_final: 0.4462 (ppp) REVERT: H 118 ARG cc_start: 0.8081 (ttm170) cc_final: 0.7212 (ttm170) REVERT: H 121 GLU cc_start: 0.6363 (pp20) cc_final: 0.6085 (pp20) REVERT: H 128 VAL cc_start: 0.7531 (t) cc_final: 0.6482 (m) REVERT: H 141 GLU cc_start: 0.5905 (tp30) cc_final: 0.5596 (tp30) REVERT: H 154 TRP cc_start: 0.7956 (t-100) cc_final: 0.7434 (t-100) REVERT: H 161 LYS cc_start: 0.8308 (ptmm) cc_final: 0.7975 (ptmm) REVERT: H 183 GLN cc_start: 0.7255 (mp10) cc_final: 0.6976 (mp10) REVERT: H 214 ASP cc_start: 0.7512 (m-30) cc_final: 0.7124 (p0) REVERT: I 41 GLU cc_start: 0.7542 (mp0) cc_final: 0.7077 (mp0) REVERT: I 60 LYS cc_start: 0.8432 (mmmt) cc_final: 0.8178 (mmmt) REVERT: I 61 LYS cc_start: 0.8124 (tppt) cc_final: 0.7642 (tppt) REVERT: I 87 ASN cc_start: 0.7642 (m-40) cc_final: 0.7366 (m110) REVERT: I 95 ARG cc_start: 0.8056 (ttp80) cc_final: 0.7442 (ptm-80) REVERT: I 101 MET cc_start: 0.6864 (ppp) cc_final: 0.6445 (ppp) REVERT: I 121 GLU cc_start: 0.6671 (pp20) cc_final: 0.6465 (pp20) REVERT: I 129 LYS cc_start: 0.8377 (mmtt) cc_final: 0.7650 (mtpp) REVERT: I 137 GLN cc_start: 0.6775 (pm20) cc_final: 0.6529 (pm20) REVERT: I 156 LYS cc_start: 0.8331 (ttpp) cc_final: 0.8054 (ttpp) REVERT: I 161 LYS cc_start: 0.8335 (mtmm) cc_final: 0.7797 (ttmm) REVERT: I 171 MET cc_start: 0.7431 (mmm) cc_final: 0.7119 (mmm) REVERT: I 179 GLN cc_start: 0.8615 (mt0) cc_final: 0.8013 (mt0) REVERT: I 208 THR cc_start: 0.6253 (OUTLIER) cc_final: 0.5785 (p) REVERT: I 247 ASN cc_start: 0.7592 (t0) cc_final: 0.7284 (t0) REVERT: I 258 ASP cc_start: 0.6788 (OUTLIER) cc_final: 0.6540 (m-30) REVERT: I 271 PHE cc_start: 0.7826 (t80) cc_final: 0.7045 (t80) REVERT: I 280 LYS cc_start: 0.8396 (mmtm) cc_final: 0.7538 (mttp) REVERT: J 35 LEU cc_start: 0.8265 (tp) cc_final: 0.8025 (tp) REVERT: J 60 LYS cc_start: 0.8425 (mmmt) cc_final: 0.7996 (mmmm) REVERT: J 89 LYS cc_start: 0.8406 (mmmt) cc_final: 0.7848 (ttmm) REVERT: J 117 LYS cc_start: 0.8477 (tmtt) cc_final: 0.8117 (tmtt) REVERT: J 118 ARG cc_start: 0.7739 (ttm170) cc_final: 0.7478 (ttm170) REVERT: J 121 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7547 (mm-30) REVERT: J 122 LEU cc_start: 0.8791 (mp) cc_final: 0.8581 (mp) REVERT: J 149 THR cc_start: 0.7045 (p) cc_final: 0.6401 (m) REVERT: J 151 VAL cc_start: 0.8768 (m) cc_final: 0.8446 (t) REVERT: J 156 LYS cc_start: 0.8221 (ttpp) cc_final: 0.7753 (ttmm) REVERT: J 158 ILE cc_start: 0.8321 (tp) cc_final: 0.8025 (tt) REVERT: J 161 LYS cc_start: 0.8535 (mtmm) cc_final: 0.7906 (mtmm) REVERT: J 175 LYS cc_start: 0.8359 (ptmt) cc_final: 0.7976 (ptmt) REVERT: J 184 LEU cc_start: 0.8297 (mt) cc_final: 0.7914 (mt) REVERT: J 189 SER cc_start: 0.7543 (m) cc_final: 0.7025 (t) REVERT: J 193 GLU cc_start: 0.7266 (tp30) cc_final: 0.6895 (tp30) REVERT: J 217 LEU cc_start: 0.7984 (OUTLIER) cc_final: 0.7589 (mt) REVERT: J 227 ASN cc_start: 0.7073 (m-40) cc_final: 0.5872 (p0) REVERT: J 232 LYS cc_start: 0.8482 (mmtm) cc_final: 0.8121 (mmtm) REVERT: J 285 LYS cc_start: 0.7935 (ttpp) cc_final: 0.7581 (ttpp) REVERT: J 288 PHE cc_start: 0.6659 (m-80) cc_final: 0.6156 (t80) REVERT: K 16 PHE cc_start: 0.7512 (t80) cc_final: 0.7115 (t80) REVERT: K 26 LEU cc_start: 0.8871 (mt) cc_final: 0.8347 (mt) REVERT: K 29 MET cc_start: 0.7132 (mtp) cc_final: 0.6690 (mtp) REVERT: K 30 ASP cc_start: 0.7581 (m-30) cc_final: 0.7327 (m-30) REVERT: K 37 ASP cc_start: 0.7711 (p0) cc_final: 0.7288 (p0) REVERT: K 44 CYS cc_start: 0.7997 (m) cc_final: 0.7777 (m) REVERT: K 60 LYS cc_start: 0.8227 (mmmt) cc_final: 0.7775 (mmmt) REVERT: K 62 TYR cc_start: 0.8367 (t80) cc_final: 0.7964 (t80) REVERT: K 86 ASP cc_start: 0.7211 (t70) cc_final: 0.6876 (t70) REVERT: K 87 ASN cc_start: 0.7773 (m110) cc_final: 0.7300 (m-40) REVERT: K 89 LYS cc_start: 0.8561 (mmmt) cc_final: 0.8299 (mmmt) REVERT: K 114 ARG cc_start: 0.8059 (mpp80) cc_final: 0.7772 (mtm-85) REVERT: K 117 LYS cc_start: 0.8422 (tmtt) cc_final: 0.8214 (tmtt) REVERT: K 118 ARG cc_start: 0.7662 (ttm170) cc_final: 0.6823 (ttm170) REVERT: K 121 GLU cc_start: 0.7502 (pp20) cc_final: 0.7230 (pp20) REVERT: K 135 GLU cc_start: 0.6556 (mm-30) cc_final: 0.5787 (tp30) REVERT: K 141 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6518 (tt0) REVERT: K 142 GLU cc_start: 0.7398 (mt-10) cc_final: 0.6864 (tt0) REVERT: K 161 LYS cc_start: 0.9054 (tppp) cc_final: 0.8415 (ttmm) REVERT: K 171 MET cc_start: 0.7524 (mmm) cc_final: 0.7213 (mmm) REVERT: K 175 LYS cc_start: 0.8231 (ptmt) cc_final: 0.7718 (ptmm) REVERT: K 179 GLN cc_start: 0.8215 (OUTLIER) cc_final: 0.7911 (mp10) REVERT: K 208 THR cc_start: 0.7671 (p) cc_final: 0.7223 (t) REVERT: K 217 LEU cc_start: 0.7172 (OUTLIER) cc_final: 0.6803 (mt) REVERT: K 285 LYS cc_start: 0.8294 (tptt) cc_final: 0.7927 (tptm) REVERT: L 25 ILE cc_start: 0.8345 (mm) cc_final: 0.8073 (mm) REVERT: L 29 MET cc_start: 0.7750 (mtp) cc_final: 0.6317 (mtp) REVERT: L 33 ARG cc_start: 0.6939 (ttp-110) cc_final: 0.6389 (ttp-110) REVERT: L 37 ASP cc_start: 0.7518 (p0) cc_final: 0.6686 (p0) REVERT: L 39 GLU cc_start: 0.5894 (mp0) cc_final: 0.5370 (mp0) REVERT: L 41 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.7475 (mt-10) REVERT: L 51 SER cc_start: 0.8147 (t) cc_final: 0.7863 (p) REVERT: L 55 LYS cc_start: 0.8077 (mtmm) cc_final: 0.7679 (mtmt) REVERT: L 60 LYS cc_start: 0.8805 (mmmt) cc_final: 0.8170 (mmmt) REVERT: L 62 TYR cc_start: 0.7682 (t80) cc_final: 0.7184 (t80) REVERT: L 65 GLN cc_start: 0.8463 (pt0) cc_final: 0.8151 (pp30) REVERT: L 117 LYS cc_start: 0.8153 (tmtt) cc_final: 0.7580 (tptp) REVERT: L 121 GLU cc_start: 0.6223 (OUTLIER) cc_final: 0.5738 (pp20) REVERT: L 131 ILE cc_start: 0.7316 (OUTLIER) cc_final: 0.7023 (pt) REVERT: L 132 ILE cc_start: 0.8663 (mt) cc_final: 0.7977 (mp) REVERT: L 136 PHE cc_start: 0.8442 (t80) cc_final: 0.7871 (t80) REVERT: L 137 GLN cc_start: 0.8442 (pm20) cc_final: 0.7376 (pm20) REVERT: L 156 LYS cc_start: 0.8178 (ttpp) cc_final: 0.7755 (ttmm) REVERT: L 168 ILE cc_start: 0.8187 (mm) cc_final: 0.7919 (mm) REVERT: L 175 LYS cc_start: 0.8327 (ptmt) cc_final: 0.7650 (mtmm) REVERT: L 179 GLN cc_start: 0.8184 (mt0) cc_final: 0.7967 (mt0) REVERT: L 212 TYR cc_start: 0.7527 (m-10) cc_final: 0.7121 (m-10) REVERT: L 213 LEU cc_start: 0.7607 (tp) cc_final: 0.7377 (tp) REVERT: L 235 TYR cc_start: 0.7012 (t80) cc_final: 0.6306 (t80) REVERT: L 255 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7339 (mt-10) REVERT: M 8 ARG cc_start: 0.5743 (ttt90) cc_final: 0.5464 (ttp80) REVERT: M 23 ARG cc_start: 0.8415 (mtm110) cc_final: 0.7848 (ptp90) REVERT: M 28 TYR cc_start: 0.7813 (m-10) cc_final: 0.6879 (m-10) REVERT: M 29 MET cc_start: 0.6949 (mtp) cc_final: 0.5766 (mtp) REVERT: M 55 LYS cc_start: 0.8066 (mttp) cc_final: 0.7636 (mtmm) REVERT: M 60 LYS cc_start: 0.8403 (mmmt) cc_final: 0.7892 (mmmt) REVERT: M 61 LYS cc_start: 0.8368 (tppt) cc_final: 0.7806 (tppt) REVERT: M 62 TYR cc_start: 0.8139 (t80) cc_final: 0.7473 (t80) REVERT: M 84 LEU cc_start: 0.7792 (mt) cc_final: 0.7325 (mt) REVERT: M 101 MET cc_start: 0.6499 (ppp) cc_final: 0.6287 (ppp) REVERT: M 114 ARG cc_start: 0.7960 (tpt170) cc_final: 0.7335 (tpt170) REVERT: M 136 PHE cc_start: 0.7506 (t80) cc_final: 0.6893 (t80) REVERT: M 154 TRP cc_start: 0.7723 (t60) cc_final: 0.7251 (t60) REVERT: M 159 LEU cc_start: 0.8112 (tp) cc_final: 0.7901 (pp) REVERT: M 171 MET cc_start: 0.7508 (mmm) cc_final: 0.7270 (mmm) REVERT: M 175 LYS cc_start: 0.8793 (ptmt) cc_final: 0.8333 (ptmt) REVERT: M 178 LEU cc_start: 0.8524 (mp) cc_final: 0.8281 (mp) REVERT: M 211 GLU cc_start: 0.7724 (pp20) cc_final: 0.6842 (pp20) REVERT: M 212 TYR cc_start: 0.7411 (m-10) cc_final: 0.6776 (m-80) REVERT: M 215 LYS cc_start: 0.8619 (OUTLIER) cc_final: 0.8196 (pttp) REVERT: M 232 LYS cc_start: 0.8032 (tttp) cc_final: 0.7796 (tttp) REVERT: M 245 LEU cc_start: 0.8331 (tp) cc_final: 0.7814 (pp) REVERT: M 246 ARG cc_start: 0.8054 (tpt-90) cc_final: 0.7096 (tpt90) REVERT: M 248 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8417 (tp) REVERT: M 255 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6678 (mt-10) REVERT: M 271 PHE cc_start: 0.7427 (t80) cc_final: 0.6812 (t80) REVERT: M 275 LEU cc_start: 0.8741 (mt) cc_final: 0.8415 (mt) REVERT: M 280 LYS cc_start: 0.8257 (mmtm) cc_final: 0.7855 (mmmm) REVERT: M 285 LYS cc_start: 0.8828 (tptt) cc_final: 0.8554 (mptt) REVERT: M 300 ARG cc_start: 0.7640 (ttt90) cc_final: 0.7273 (ttt90) REVERT: M 311 TYR cc_start: 0.7411 (t80) cc_final: 0.7145 (t80) REVERT: N 41 GLU cc_start: 0.6389 (OUTLIER) cc_final: 0.5897 (tp30) REVERT: N 45 MET cc_start: 0.7647 (mmp) cc_final: 0.7394 (mmp) REVERT: N 60 LYS cc_start: 0.7603 (mmmt) cc_final: 0.7383 (mmmt) REVERT: N 61 LYS cc_start: 0.8211 (mmtt) cc_final: 0.7983 (mmtt) REVERT: N 89 LYS cc_start: 0.7811 (mmmt) cc_final: 0.7467 (mmmt) REVERT: N 95 ARG cc_start: 0.8078 (mtm110) cc_final: 0.7633 (ttm110) REVERT: N 135 GLU cc_start: 0.4685 (mm-30) cc_final: 0.4436 (mm-30) REVERT: N 212 TYR cc_start: 0.8137 (m-80) cc_final: 0.7820 (m-80) REVERT: N 213 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8488 (tt) REVERT: N 234 LEU cc_start: 0.7614 (mt) cc_final: 0.7326 (mm) REVERT: N 237 PHE cc_start: 0.7039 (t80) cc_final: 0.6429 (t80) REVERT: N 243 ARG cc_start: 0.8213 (mtp85) cc_final: 0.7630 (mmm-85) REVERT: N 257 ILE cc_start: 0.8250 (tp) cc_final: 0.7988 (pt) REVERT: N 300 ARG cc_start: 0.6910 (tpp80) cc_final: 0.6629 (tpp80) outliers start: 235 outliers final: 146 residues processed: 1458 average time/residue: 0.5449 time to fit residues: 1207.4772 Evaluate side-chains 1479 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 1299 time to evaluate : 4.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 6 GLU Chi-restraints excluded: chain B residue 39 GLU Chi-restraints excluded: chain B residue 55 LYS Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain B residue 297 ASP Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 30 ASP Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 245 LEU Chi-restraints excluded: chain C residue 258 ASP Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 35 LEU Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 ILE Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 253 SER Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 309 GLU Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 97 LEU Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 114 ARG Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 208 THR Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain I residue 9 ILE Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 175 LYS Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 208 THR Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 81 HIS Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 81 HIS Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 130 LEU Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain K residue 234 LEU Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 121 GLU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 143 ARG Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 107 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 118 ARG Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 248 LEU Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 265 THR Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 410 optimal weight: 4.9990 chunk 47 optimal weight: 0.9990 chunk 242 optimal weight: 0.0030 chunk 310 optimal weight: 0.5980 chunk 240 optimal weight: 20.0000 chunk 358 optimal weight: 4.9990 chunk 237 optimal weight: 4.9990 chunk 424 optimal weight: 0.7980 chunk 265 optimal weight: 0.0170 chunk 258 optimal weight: 0.0050 chunk 195 optimal weight: 0.9980 overall best weight: 0.2842 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 145 ASN B 150 GLN B 286 ASN ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 GLN F 239 GLN G 185 HIS ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS ** N 314 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6721 moved from start: 0.5500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 37268 Z= 0.201 Angle : 0.757 15.998 50798 Z= 0.369 Chirality : 0.045 0.229 5678 Planarity : 0.005 0.084 6232 Dihedral : 15.458 91.425 6112 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 17.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 5.33 % Allowed : 35.39 % Favored : 59.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.13), residues: 4326 helix: -0.25 (0.11), residues: 2254 sheet: -1.85 (0.26), residues: 476 loop : -1.82 (0.16), residues: 1596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP B 308 HIS 0.011 0.001 HIS N 185 PHE 0.030 0.002 PHE I 269 TYR 0.044 0.001 TYR H 212 ARG 0.017 0.001 ARG L 23 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1315 time to evaluate : 3.959 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: A 5 ARG cc_start: 0.8006 (mmm160) cc_final: 0.7355 (mmm160) REVERT: A 24 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8154 (pttt) REVERT: A 31 ARG cc_start: 0.7899 (ttt90) cc_final: 0.7677 (ttt90) REVERT: A 60 LYS cc_start: 0.8254 (mmmt) cc_final: 0.7882 (mmmt) REVERT: A 89 LYS cc_start: 0.8103 (mmmt) cc_final: 0.7484 (mmmt) REVERT: A 100 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7770 (tt0) REVERT: A 101 MET cc_start: 0.7758 (ptp) cc_final: 0.7186 (ptp) REVERT: A 117 LYS cc_start: 0.8555 (tmtt) cc_final: 0.8285 (tmtt) REVERT: A 154 TRP cc_start: 0.8248 (t60) cc_final: 0.7901 (t60) REVERT: A 157 MET cc_start: 0.7953 (ttp) cc_final: 0.7581 (ttp) REVERT: A 183 GLN cc_start: 0.7315 (mt0) cc_final: 0.6858 (tm-30) REVERT: B 17 VAL cc_start: 0.7360 (m) cc_final: 0.7021 (p) REVERT: B 24 LYS cc_start: 0.8528 (tttt) cc_final: 0.8078 (ttpt) REVERT: B 28 TYR cc_start: 0.7918 (m-10) cc_final: 0.7527 (m-10) REVERT: B 31 ARG cc_start: 0.7726 (ttt90) cc_final: 0.7304 (ttt90) REVERT: B 63 LEU cc_start: 0.8368 (mt) cc_final: 0.8112 (mt) REVERT: B 80 LEU cc_start: 0.8219 (mp) cc_final: 0.7561 (tt) REVERT: B 84 LEU cc_start: 0.8187 (mt) cc_final: 0.7981 (mp) REVERT: B 89 LYS cc_start: 0.8571 (mmmt) cc_final: 0.8312 (mmmt) REVERT: B 92 ASP cc_start: 0.7760 (t0) cc_final: 0.7468 (t0) REVERT: B 109 GLU cc_start: 0.7245 (pm20) cc_final: 0.6813 (pm20) REVERT: B 110 THR cc_start: 0.8586 (p) cc_final: 0.8317 (p) REVERT: B 117 LYS cc_start: 0.8620 (tmtt) cc_final: 0.8296 (tmtt) REVERT: B 123 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8838 (tp) REVERT: B 129 LYS cc_start: 0.8313 (ttpp) cc_final: 0.7879 (ttpp) REVERT: B 134 ASP cc_start: 0.6642 (t0) cc_final: 0.6242 (t0) REVERT: B 135 GLU cc_start: 0.6622 (mm-30) cc_final: 0.5978 (mm-30) REVERT: B 157 MET cc_start: 0.7269 (ttp) cc_final: 0.6833 (ttp) REVERT: B 161 LYS cc_start: 0.7884 (mtmm) cc_final: 0.6777 (mtmm) REVERT: B 168 ILE cc_start: 0.7860 (mt) cc_final: 0.7438 (pt) REVERT: B 171 MET cc_start: 0.6809 (mmm) cc_final: 0.6496 (mmm) REVERT: B 181 ASN cc_start: 0.7609 (t0) cc_final: 0.7386 (t0) REVERT: B 185 HIS cc_start: 0.7177 (t70) cc_final: 0.6822 (t70) REVERT: B 210 LEU cc_start: 0.7935 (mt) cc_final: 0.6816 (mt) REVERT: B 214 ASP cc_start: 0.8040 (m-30) cc_final: 0.6495 (m-30) REVERT: B 225 LEU cc_start: 0.6645 (OUTLIER) cc_final: 0.6441 (pp) REVERT: B 241 ASN cc_start: 0.7198 (t0) cc_final: 0.6888 (t0) REVERT: B 251 GLN cc_start: 0.7998 (mm-40) cc_final: 0.7719 (mm-40) REVERT: B 258 ASP cc_start: 0.6809 (OUTLIER) cc_final: 0.6439 (m-30) REVERT: B 271 PHE cc_start: 0.7713 (t80) cc_final: 0.7197 (t80) REVERT: C 8 ARG cc_start: 0.7903 (mtp85) cc_final: 0.7614 (mtt-85) REVERT: C 13 LYS cc_start: 0.8687 (tptt) cc_final: 0.8427 (tptt) REVERT: C 14 ARG cc_start: 0.7016 (mtm110) cc_final: 0.6690 (mtm110) REVERT: C 23 ARG cc_start: 0.7556 (ptt-90) cc_final: 0.7162 (mtm110) REVERT: C 29 MET cc_start: 0.7409 (mtp) cc_final: 0.7023 (mtp) REVERT: C 33 ARG cc_start: 0.7912 (mtp-110) cc_final: 0.7672 (ptm160) REVERT: C 41 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6792 (mp0) REVERT: C 44 CYS cc_start: 0.7505 (m) cc_final: 0.7059 (m) REVERT: C 55 LYS cc_start: 0.7543 (mtmt) cc_final: 0.6714 (ptpp) REVERT: C 61 LYS cc_start: 0.8491 (tppt) cc_final: 0.7983 (tppt) REVERT: C 77 ILE cc_start: 0.8429 (tp) cc_final: 0.8200 (tp) REVERT: C 89 LYS cc_start: 0.8596 (mmmt) cc_final: 0.8320 (mmmt) REVERT: C 95 ARG cc_start: 0.8299 (mtm110) cc_final: 0.7944 (mtm-85) REVERT: C 98 LEU cc_start: 0.8431 (tp) cc_final: 0.8032 (tp) REVERT: C 101 MET cc_start: 0.7313 (ppp) cc_final: 0.7038 (ppp) REVERT: C 117 LYS cc_start: 0.8791 (tmtt) cc_final: 0.8142 (tmtt) REVERT: C 118 ARG cc_start: 0.7825 (mtp180) cc_final: 0.7617 (mtp180) REVERT: C 123 ILE cc_start: 0.8721 (mm) cc_final: 0.8451 (mm) REVERT: C 128 VAL cc_start: 0.8625 (t) cc_final: 0.8214 (p) REVERT: C 134 ASP cc_start: 0.6661 (m-30) cc_final: 0.6299 (m-30) REVERT: C 135 GLU cc_start: 0.6671 (mm-30) cc_final: 0.6135 (mm-30) REVERT: C 137 GLN cc_start: 0.8269 (pm20) cc_final: 0.7788 (pm20) REVERT: C 146 ARG cc_start: 0.7157 (ptm-80) cc_final: 0.6864 (ptm-80) REVERT: C 160 ASN cc_start: 0.8078 (m-40) cc_final: 0.7834 (m-40) REVERT: C 166 ILE cc_start: 0.8203 (tp) cc_final: 0.7608 (pt) REVERT: C 187 ARG cc_start: 0.7481 (ttm110) cc_final: 0.6734 (mtt90) REVERT: C 199 TYR cc_start: 0.5311 (p90) cc_final: 0.5040 (p90) REVERT: C 241 ASN cc_start: 0.7398 (t0) cc_final: 0.7133 (t0) REVERT: C 250 TYR cc_start: 0.7430 (t80) cc_final: 0.7147 (t80) REVERT: C 251 GLN cc_start: 0.8140 (mm-40) cc_final: 0.7485 (mm110) REVERT: C 273 SER cc_start: 0.8071 (OUTLIER) cc_final: 0.7637 (p) REVERT: D 8 ARG cc_start: 0.7958 (ptp-110) cc_final: 0.7748 (ptp-110) REVERT: D 17 VAL cc_start: 0.8088 (t) cc_final: 0.7880 (t) REVERT: D 29 MET cc_start: 0.7200 (OUTLIER) cc_final: 0.6784 (mmp) REVERT: D 33 ARG cc_start: 0.7567 (ttp-110) cc_final: 0.6641 (ttp-110) REVERT: D 37 ASP cc_start: 0.7049 (p0) cc_final: 0.6618 (p0) REVERT: D 60 LYS cc_start: 0.8159 (mmmt) cc_final: 0.7887 (mmtp) REVERT: D 61 LYS cc_start: 0.8525 (tppt) cc_final: 0.7800 (tppt) REVERT: D 62 TYR cc_start: 0.8757 (t80) cc_final: 0.8512 (t80) REVERT: D 64 ASN cc_start: 0.8583 (t0) cc_final: 0.8246 (t0) REVERT: D 86 ASP cc_start: 0.7425 (t70) cc_final: 0.6920 (t0) REVERT: D 87 ASN cc_start: 0.8420 (m110) cc_final: 0.7720 (m110) REVERT: D 95 ARG cc_start: 0.8213 (ptp90) cc_final: 0.7949 (ptp90) REVERT: D 112 LEU cc_start: 0.8036 (tp) cc_final: 0.7776 (tt) REVERT: D 117 LYS cc_start: 0.8389 (tmtt) cc_final: 0.7368 (tmtt) REVERT: D 145 ASN cc_start: 0.7492 (m110) cc_final: 0.7232 (m110) REVERT: D 157 MET cc_start: 0.7416 (OUTLIER) cc_final: 0.7102 (tmm) REVERT: D 173 TYR cc_start: 0.8034 (p90) cc_final: 0.7651 (p90) REVERT: D 188 PHE cc_start: 0.7148 (m-80) cc_final: 0.6815 (m-10) REVERT: D 191 GLN cc_start: 0.7341 (mp10) cc_final: 0.6682 (mp10) REVERT: D 193 GLU cc_start: 0.7946 (tp30) cc_final: 0.7254 (tp30) REVERT: D 194 LEU cc_start: 0.7594 (tp) cc_final: 0.7207 (tp) REVERT: D 237 PHE cc_start: 0.7205 (t80) cc_final: 0.6846 (t80) REVERT: D 258 ASP cc_start: 0.6909 (OUTLIER) cc_final: 0.6489 (m-30) REVERT: D 271 PHE cc_start: 0.7660 (t80) cc_final: 0.7146 (t80) REVERT: D 275 LEU cc_start: 0.7688 (mt) cc_final: 0.7223 (mt) REVERT: D 279 ASP cc_start: 0.5655 (t0) cc_final: 0.5453 (t0) REVERT: D 280 LYS cc_start: 0.7616 (mptt) cc_final: 0.7393 (mptt) REVERT: D 296 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6904 (tm-30) REVERT: E 11 ARG cc_start: 0.7672 (tmm-80) cc_final: 0.7410 (tmm-80) REVERT: E 23 ARG cc_start: 0.7531 (ptt-90) cc_final: 0.6977 (ptt-90) REVERT: E 24 LYS cc_start: 0.8108 (tmtt) cc_final: 0.7718 (tttm) REVERT: E 31 ARG cc_start: 0.8378 (ttt90) cc_final: 0.8054 (mtp85) REVERT: E 41 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.6816 (tp30) REVERT: E 59 ILE cc_start: 0.8239 (mt) cc_final: 0.7992 (mm) REVERT: E 60 LYS cc_start: 0.8269 (mmmt) cc_final: 0.7932 (mmtm) REVERT: E 61 LYS cc_start: 0.8190 (tppt) cc_final: 0.7877 (tppt) REVERT: E 95 ARG cc_start: 0.7915 (mtm110) cc_final: 0.7421 (ptp90) REVERT: E 107 LEU cc_start: 0.7890 (pt) cc_final: 0.7588 (tt) REVERT: E 109 GLU cc_start: 0.7216 (pp20) cc_final: 0.6466 (pm20) REVERT: E 118 ARG cc_start: 0.7726 (ttm170) cc_final: 0.6920 (mtp85) REVERT: E 121 GLU cc_start: 0.7381 (pp20) cc_final: 0.6850 (pp20) REVERT: E 129 LYS cc_start: 0.8397 (mmtt) cc_final: 0.7914 (mmtt) REVERT: E 137 GLN cc_start: 0.7921 (pm20) cc_final: 0.7679 (pm20) REVERT: E 146 ARG cc_start: 0.7570 (ptm160) cc_final: 0.7178 (ptm-80) REVERT: E 156 LYS cc_start: 0.7939 (ttpp) cc_final: 0.7486 (ttpp) REVERT: E 157 MET cc_start: 0.7981 (ttp) cc_final: 0.7649 (ttp) REVERT: E 158 ILE cc_start: 0.8851 (tt) cc_final: 0.8572 (mm) REVERT: E 175 LYS cc_start: 0.8430 (ptmt) cc_final: 0.7867 (ttpp) REVERT: E 176 VAL cc_start: 0.8421 (m) cc_final: 0.8002 (p) REVERT: E 187 ARG cc_start: 0.7710 (mmm-85) cc_final: 0.6812 (mmt180) REVERT: E 210 LEU cc_start: 0.8234 (mt) cc_final: 0.7761 (mt) REVERT: E 211 GLU cc_start: 0.7485 (pp20) cc_final: 0.6423 (pp20) REVERT: E 212 TYR cc_start: 0.7543 (m-10) cc_final: 0.7006 (m-80) REVERT: E 217 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7605 (mp) REVERT: E 233 LYS cc_start: 0.7265 (OUTLIER) cc_final: 0.6944 (pttm) REVERT: E 235 TYR cc_start: 0.6493 (t80) cc_final: 0.6234 (t80) REVERT: E 241 ASN cc_start: 0.7258 (m-40) cc_final: 0.7023 (m-40) REVERT: E 255 GLU cc_start: 0.6992 (mt-10) cc_final: 0.6753 (mt-10) REVERT: E 282 ASN cc_start: 0.7508 (p0) cc_final: 0.7234 (p0) REVERT: E 309 GLU cc_start: 0.6953 (pm20) cc_final: 0.6659 (mp0) REVERT: F 13 LYS cc_start: 0.8768 (tptt) cc_final: 0.8460 (tptm) REVERT: F 23 ARG cc_start: 0.7913 (mtm110) cc_final: 0.7635 (mtt180) REVERT: F 26 LEU cc_start: 0.7777 (mt) cc_final: 0.7450 (pp) REVERT: F 29 MET cc_start: 0.6992 (mtp) cc_final: 0.6536 (mtp) REVERT: F 59 ILE cc_start: 0.8310 (OUTLIER) cc_final: 0.8000 (mt) REVERT: F 95 ARG cc_start: 0.8377 (ptt180) cc_final: 0.8138 (ptp90) REVERT: F 109 GLU cc_start: 0.7885 (pm20) cc_final: 0.7577 (pm20) REVERT: F 117 LYS cc_start: 0.8681 (tmtt) cc_final: 0.7808 (tmtt) REVERT: F 121 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6694 (mm-30) REVERT: F 137 GLN cc_start: 0.8118 (pm20) cc_final: 0.7540 (pm20) REVERT: F 150 GLN cc_start: 0.7273 (mm-40) cc_final: 0.6980 (mm110) REVERT: F 155 LEU cc_start: 0.8619 (mt) cc_final: 0.8197 (mt) REVERT: F 156 LYS cc_start: 0.8417 (ttpp) cc_final: 0.8078 (ttmm) REVERT: F 171 MET cc_start: 0.6954 (mmm) cc_final: 0.6232 (mmm) REVERT: F 175 LYS cc_start: 0.8168 (ptmt) cc_final: 0.7525 (ptmt) REVERT: F 179 GLN cc_start: 0.8438 (mt0) cc_final: 0.7922 (mt0) REVERT: F 191 GLN cc_start: 0.6650 (mp10) cc_final: 0.6154 (mp10) REVERT: F 255 GLU cc_start: 0.8318 (tt0) cc_final: 0.8050 (mt-10) REVERT: F 258 ASP cc_start: 0.7541 (OUTLIER) cc_final: 0.7296 (m-30) REVERT: F 269 PHE cc_start: 0.7039 (t80) cc_final: 0.6572 (t80) REVERT: F 285 LYS cc_start: 0.8194 (tptt) cc_final: 0.7870 (mmmt) REVERT: F 298 MET cc_start: 0.8629 (mtm) cc_final: 0.8183 (mtm) REVERT: G 11 ARG cc_start: 0.7832 (tmm-80) cc_final: 0.7207 (tmm-80) REVERT: G 14 ARG cc_start: 0.7991 (mpp80) cc_final: 0.7771 (mpp-170) REVERT: G 23 ARG cc_start: 0.8042 (mtm110) cc_final: 0.7597 (mtm110) REVERT: G 29 MET cc_start: 0.7368 (mtp) cc_final: 0.6784 (mtp) REVERT: G 59 ILE cc_start: 0.8338 (tt) cc_final: 0.8069 (mm) REVERT: G 60 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7674 (tptp) REVERT: G 61 LYS cc_start: 0.8270 (tppt) cc_final: 0.7378 (tppt) REVERT: G 95 ARG cc_start: 0.8093 (ptt180) cc_final: 0.7429 (mtm110) REVERT: G 107 LEU cc_start: 0.7832 (OUTLIER) cc_final: 0.6833 (mm) REVERT: G 117 LYS cc_start: 0.8246 (OUTLIER) cc_final: 0.7830 (mmtt) REVERT: G 134 ASP cc_start: 0.6199 (OUTLIER) cc_final: 0.5798 (m-30) REVERT: G 141 GLU cc_start: 0.6674 (tp30) cc_final: 0.6270 (tp30) REVERT: G 150 GLN cc_start: 0.7796 (mm-40) cc_final: 0.7461 (mm-40) REVERT: G 171 MET cc_start: 0.7177 (mmm) cc_final: 0.6967 (mmm) REVERT: G 184 LEU cc_start: 0.6860 (OUTLIER) cc_final: 0.6460 (tp) REVERT: G 203 ARG cc_start: 0.3535 (OUTLIER) cc_final: 0.3331 (mmp80) REVERT: G 206 PHE cc_start: 0.6980 (p90) cc_final: 0.6759 (p90) REVERT: G 210 LEU cc_start: 0.8008 (mt) cc_final: 0.6528 (tt) REVERT: G 214 ASP cc_start: 0.7202 (m-30) cc_final: 0.6713 (m-30) REVERT: G 263 THR cc_start: 0.6757 (t) cc_final: 0.6425 (m) REVERT: H 11 ARG cc_start: 0.7540 (tmm-80) cc_final: 0.6945 (tmm-80) REVERT: H 29 MET cc_start: 0.7007 (ptp) cc_final: 0.6727 (ptp) REVERT: H 60 LYS cc_start: 0.8571 (mmmt) cc_final: 0.7820 (mmmm) REVERT: H 61 LYS cc_start: 0.8254 (tppt) cc_final: 0.7993 (tppp) REVERT: H 101 MET cc_start: 0.5042 (ppp) cc_final: 0.4840 (ppp) REVERT: H 118 ARG cc_start: 0.8073 (ttm170) cc_final: 0.7165 (ttm170) REVERT: H 141 GLU cc_start: 0.5865 (tp30) cc_final: 0.5576 (tp30) REVERT: H 154 TRP cc_start: 0.7933 (t-100) cc_final: 0.7398 (t-100) REVERT: H 161 LYS cc_start: 0.8297 (ptmm) cc_final: 0.7942 (ptmm) REVERT: I 31 ARG cc_start: 0.7952 (mtm110) cc_final: 0.7673 (mtm110) REVERT: I 41 GLU cc_start: 0.7514 (mp0) cc_final: 0.7013 (mp0) REVERT: I 60 LYS cc_start: 0.8418 (mmmt) cc_final: 0.8179 (mmmt) REVERT: I 61 LYS cc_start: 0.8123 (tppt) cc_final: 0.7611 (tppt) REVERT: I 87 ASN cc_start: 0.7628 (m-40) cc_final: 0.7372 (m110) REVERT: I 95 ARG cc_start: 0.8083 (ttp80) cc_final: 0.7360 (ptm-80) REVERT: I 101 MET cc_start: 0.6761 (ppp) cc_final: 0.6294 (ppp) REVERT: I 121 GLU cc_start: 0.6679 (pp20) cc_final: 0.6475 (pp20) REVERT: I 129 LYS cc_start: 0.8376 (mmtt) cc_final: 0.7688 (mtpp) REVERT: I 156 LYS cc_start: 0.8302 (ttpp) cc_final: 0.8053 (ttpp) REVERT: I 161 LYS cc_start: 0.8389 (mtmm) cc_final: 0.7743 (ttmm) REVERT: I 171 MET cc_start: 0.7475 (mmm) cc_final: 0.7140 (mmm) REVERT: I 247 ASN cc_start: 0.7617 (t0) cc_final: 0.7218 (t0) REVERT: I 258 ASP cc_start: 0.6924 (OUTLIER) cc_final: 0.6547 (m-30) REVERT: I 271 PHE cc_start: 0.7781 (t80) cc_final: 0.6998 (t80) REVERT: I 288 PHE cc_start: 0.6898 (m-80) cc_final: 0.6641 (t80) REVERT: J 23 ARG cc_start: 0.7719 (mtm110) cc_final: 0.7242 (mtt90) REVERT: J 35 LEU cc_start: 0.8261 (tp) cc_final: 0.8020 (tp) REVERT: J 60 LYS cc_start: 0.8418 (mmmt) cc_final: 0.7984 (mmmm) REVERT: J 84 LEU cc_start: 0.8229 (tp) cc_final: 0.7901 (tp) REVERT: J 89 LYS cc_start: 0.8287 (mmmt) cc_final: 0.7795 (ttmm) REVERT: J 117 LYS cc_start: 0.8402 (tmtt) cc_final: 0.8094 (tmtt) REVERT: J 118 ARG cc_start: 0.7733 (ttm170) cc_final: 0.7339 (ttm170) REVERT: J 121 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7595 (mm-30) REVERT: J 149 THR cc_start: 0.7044 (OUTLIER) cc_final: 0.6559 (m) REVERT: J 151 VAL cc_start: 0.8751 (m) cc_final: 0.8460 (t) REVERT: J 156 LYS cc_start: 0.8222 (ttpp) cc_final: 0.7662 (ttmm) REVERT: J 158 ILE cc_start: 0.8320 (tp) cc_final: 0.8053 (tt) REVERT: J 161 LYS cc_start: 0.8528 (mtmm) cc_final: 0.7906 (mtmm) REVERT: J 175 LYS cc_start: 0.8341 (ptmt) cc_final: 0.7926 (ptmt) REVERT: J 184 LEU cc_start: 0.8146 (mt) cc_final: 0.7816 (mt) REVERT: J 189 SER cc_start: 0.7561 (m) cc_final: 0.7042 (t) REVERT: J 193 GLU cc_start: 0.7200 (tp30) cc_final: 0.6849 (tp30) REVERT: J 207 LYS cc_start: 0.8878 (mptt) cc_final: 0.8490 (mptt) REVERT: J 211 GLU cc_start: 0.7647 (pp20) cc_final: 0.7230 (pp20) REVERT: J 217 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7650 (mt) REVERT: J 227 ASN cc_start: 0.7301 (m-40) cc_final: 0.5935 (p0) REVERT: J 232 LYS cc_start: 0.8494 (mmtm) cc_final: 0.8155 (mmtm) REVERT: J 242 MET cc_start: 0.7591 (ttm) cc_final: 0.6873 (ttt) REVERT: J 285 LYS cc_start: 0.7907 (ttpp) cc_final: 0.7530 (ttpp) REVERT: J 288 PHE cc_start: 0.6607 (m-80) cc_final: 0.5888 (t80) REVERT: K 16 PHE cc_start: 0.7525 (t80) cc_final: 0.7055 (t80) REVERT: K 26 LEU cc_start: 0.8853 (mt) cc_final: 0.8357 (mt) REVERT: K 29 MET cc_start: 0.7140 (mtp) cc_final: 0.6686 (mtp) REVERT: K 30 ASP cc_start: 0.7577 (m-30) cc_final: 0.7328 (m-30) REVERT: K 37 ASP cc_start: 0.7726 (p0) cc_final: 0.7216 (p0) REVERT: K 44 CYS cc_start: 0.7985 (m) cc_final: 0.7772 (m) REVERT: K 60 LYS cc_start: 0.8208 (mmmt) cc_final: 0.7755 (mmmt) REVERT: K 62 TYR cc_start: 0.8341 (t80) cc_final: 0.7960 (t80) REVERT: K 86 ASP cc_start: 0.7353 (t70) cc_final: 0.7143 (t70) REVERT: K 87 ASN cc_start: 0.7752 (m110) cc_final: 0.7199 (m-40) REVERT: K 89 LYS cc_start: 0.8537 (mmmt) cc_final: 0.8157 (mmtt) REVERT: K 117 LYS cc_start: 0.8451 (tmtt) cc_final: 0.8203 (tmtt) REVERT: K 118 ARG cc_start: 0.7727 (ttm170) cc_final: 0.6893 (ttm170) REVERT: K 121 GLU cc_start: 0.7459 (pp20) cc_final: 0.7121 (pp20) REVERT: K 135 GLU cc_start: 0.6558 (mm-30) cc_final: 0.5796 (tp30) REVERT: K 142 GLU cc_start: 0.7417 (mt-10) cc_final: 0.6940 (tt0) REVERT: K 161 LYS cc_start: 0.8997 (tppp) cc_final: 0.8370 (ttmm) REVERT: K 175 LYS cc_start: 0.8249 (ptmt) cc_final: 0.7788 (ptmm) REVERT: K 179 GLN cc_start: 0.8060 (OUTLIER) cc_final: 0.7712 (mp10) REVERT: K 192 VAL cc_start: 0.8596 (OUTLIER) cc_final: 0.8371 (p) REVERT: K 195 ARG cc_start: 0.6825 (mtp85) cc_final: 0.6085 (mtp180) REVERT: K 208 THR cc_start: 0.7634 (p) cc_final: 0.7426 (t) REVERT: K 211 GLU cc_start: 0.7010 (pp20) cc_final: 0.6717 (pp20) REVERT: K 242 MET cc_start: 0.7866 (tpp) cc_final: 0.7360 (tpt) REVERT: K 243 ARG cc_start: 0.7236 (ttm-80) cc_final: 0.7009 (ttm-80) REVERT: K 285 LYS cc_start: 0.8373 (tptt) cc_final: 0.8035 (tptm) REVERT: L 29 MET cc_start: 0.7749 (mtp) cc_final: 0.6286 (mtp) REVERT: L 33 ARG cc_start: 0.6897 (ttp-110) cc_final: 0.6320 (ttp-110) REVERT: L 39 GLU cc_start: 0.5879 (mp0) cc_final: 0.5584 (mm-30) REVERT: L 41 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7428 (mt-10) REVERT: L 55 LYS cc_start: 0.8051 (mtmm) cc_final: 0.7589 (mtmt) REVERT: L 60 LYS cc_start: 0.8739 (mmmt) cc_final: 0.8077 (mmmt) REVERT: L 62 TYR cc_start: 0.7553 (t80) cc_final: 0.7153 (t80) REVERT: L 65 GLN cc_start: 0.8439 (pt0) cc_final: 0.8105 (pp30) REVERT: L 83 GLU cc_start: 0.6677 (pm20) cc_final: 0.6291 (mp0) REVERT: L 117 LYS cc_start: 0.8149 (tmtt) cc_final: 0.7790 (mmtt) REVERT: L 131 ILE cc_start: 0.7260 (OUTLIER) cc_final: 0.6979 (pt) REVERT: L 132 ILE cc_start: 0.8733 (mt) cc_final: 0.8209 (mp) REVERT: L 135 GLU cc_start: 0.6098 (mm-30) cc_final: 0.5713 (mm-30) REVERT: L 136 PHE cc_start: 0.8577 (t80) cc_final: 0.7912 (t80) REVERT: L 146 ARG cc_start: 0.8213 (ptm160) cc_final: 0.7909 (ptm160) REVERT: L 156 LYS cc_start: 0.8122 (ttpp) cc_final: 0.7646 (ttmm) REVERT: L 175 LYS cc_start: 0.8273 (ptmt) cc_final: 0.7652 (mtmm) REVERT: L 179 GLN cc_start: 0.8213 (mt0) cc_final: 0.7980 (mt0) REVERT: L 191 GLN cc_start: 0.7513 (mt0) cc_final: 0.7025 (mt0) REVERT: L 212 TYR cc_start: 0.7628 (m-10) cc_final: 0.7202 (m-10) REVERT: L 213 LEU cc_start: 0.7608 (tp) cc_final: 0.7383 (tp) REVERT: L 235 TYR cc_start: 0.6989 (t80) cc_final: 0.6345 (t80) REVERT: L 248 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8187 (pp) REVERT: L 255 GLU cc_start: 0.7796 (mt-10) cc_final: 0.7430 (mt-10) REVERT: M 8 ARG cc_start: 0.5786 (ttt90) cc_final: 0.5485 (ttp80) REVERT: M 23 ARG cc_start: 0.8370 (mtm110) cc_final: 0.7897 (ptp90) REVERT: M 28 TYR cc_start: 0.7786 (m-10) cc_final: 0.6913 (m-10) REVERT: M 29 MET cc_start: 0.6952 (mtp) cc_final: 0.6182 (mtp) REVERT: M 55 LYS cc_start: 0.8100 (mttp) cc_final: 0.7659 (mtmm) REVERT: M 60 LYS cc_start: 0.8373 (mmmt) cc_final: 0.7731 (mmmt) REVERT: M 61 LYS cc_start: 0.8383 (tppt) cc_final: 0.7836 (tppt) REVERT: M 62 TYR cc_start: 0.8077 (t80) cc_final: 0.7833 (t80) REVERT: M 63 LEU cc_start: 0.8350 (pp) cc_final: 0.8061 (pp) REVERT: M 65 GLN cc_start: 0.7941 (OUTLIER) cc_final: 0.7532 (pp30) REVERT: M 84 LEU cc_start: 0.7786 (mt) cc_final: 0.7358 (mt) REVERT: M 101 MET cc_start: 0.6780 (ppp) cc_final: 0.5727 (ppp) REVERT: M 114 ARG cc_start: 0.7967 (tpt170) cc_final: 0.7221 (tpt170) REVERT: M 136 PHE cc_start: 0.7485 (t80) cc_final: 0.6888 (t80) REVERT: M 154 TRP cc_start: 0.7605 (t60) cc_final: 0.7196 (t60) REVERT: M 171 MET cc_start: 0.7549 (mmm) cc_final: 0.7289 (mmm) REVERT: M 175 LYS cc_start: 0.8735 (ptmt) cc_final: 0.8223 (ptmt) REVERT: M 178 LEU cc_start: 0.8485 (mp) cc_final: 0.8274 (mp) REVERT: M 212 TYR cc_start: 0.7402 (m-10) cc_final: 0.6891 (m-10) REVERT: M 215 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.8217 (pttp) REVERT: M 232 LYS cc_start: 0.8047 (tttp) cc_final: 0.7815 (tttp) REVERT: M 245 LEU cc_start: 0.8316 (tp) cc_final: 0.7808 (pp) REVERT: M 246 ARG cc_start: 0.8015 (tpt-90) cc_final: 0.7066 (tpt90) REVERT: M 258 ASP cc_start: 0.7597 (OUTLIER) cc_final: 0.7325 (m-30) REVERT: M 271 PHE cc_start: 0.7355 (t80) cc_final: 0.6793 (t80) REVERT: M 275 LEU cc_start: 0.8637 (mt) cc_final: 0.8229 (mt) REVERT: M 280 LYS cc_start: 0.8254 (mmtm) cc_final: 0.7850 (mmmm) REVERT: M 285 LYS cc_start: 0.8724 (tptt) cc_final: 0.8503 (mptt) REVERT: N 41 GLU cc_start: 0.6462 (OUTLIER) cc_final: 0.5974 (tp30) REVERT: N 45 MET cc_start: 0.7527 (mmp) cc_final: 0.7278 (mmp) REVERT: N 95 ARG cc_start: 0.8006 (mtm110) cc_final: 0.7521 (ttm110) REVERT: N 135 GLU cc_start: 0.4527 (mm-30) cc_final: 0.4284 (mm-30) REVERT: N 212 TYR cc_start: 0.8145 (m-80) cc_final: 0.7820 (m-80) REVERT: N 213 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8513 (tt) REVERT: N 234 LEU cc_start: 0.7510 (mt) cc_final: 0.7232 (mm) REVERT: N 237 PHE cc_start: 0.7039 (t80) cc_final: 0.6510 (t80) REVERT: N 242 MET cc_start: 0.7318 (ppp) cc_final: 0.6871 (tmm) REVERT: N 243 ARG cc_start: 0.8068 (mtp85) cc_final: 0.7846 (mmm-85) REVERT: N 247 ASN cc_start: 0.8491 (t0) cc_final: 0.7932 (m110) REVERT: N 257 ILE cc_start: 0.8250 (tp) cc_final: 0.8010 (pt) outliers start: 200 outliers final: 128 residues processed: 1438 average time/residue: 0.5660 time to fit residues: 1237.9463 Evaluate side-chains 1461 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 1300 time to evaluate : 3.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 6 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 175 LYS Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 41 GLU Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 157 MET Chi-restraints excluded: chain D residue 208 THR Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 59 ILE Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 47 VAL Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 203 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 241 ASN Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain H residue 277 SER Chi-restraints excluded: chain I residue 9 ILE Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 139 LEU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 175 LYS Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 275 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 143 ARG Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 115 LEU Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 181 ASN Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 234 LEU Chi-restraints excluded: chain M residue 258 ASP Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 41 GLU Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 262 optimal weight: 1.9990 chunk 169 optimal weight: 3.9990 chunk 253 optimal weight: 0.6980 chunk 127 optimal weight: 0.8980 chunk 83 optimal weight: 0.6980 chunk 82 optimal weight: 2.9990 chunk 269 optimal weight: 0.7980 chunk 288 optimal weight: 2.9990 chunk 209 optimal weight: 10.0000 chunk 39 optimal weight: 3.9990 chunk 333 optimal weight: 4.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN A 251 GLN B 222 GLN B 314 HIS ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 261 HIS G 185 HIS ** H 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 231 GLN N 185 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6763 moved from start: 0.5750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 37268 Z= 0.221 Angle : 0.767 16.384 50798 Z= 0.377 Chirality : 0.046 0.232 5678 Planarity : 0.005 0.067 6232 Dihedral : 15.262 88.753 6100 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 18.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.16 % Favored : 91.84 % Rotamer: Outliers : 4.96 % Allowed : 35.98 % Favored : 59.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.31 (0.13), residues: 4326 helix: -0.09 (0.11), residues: 2170 sheet: -1.94 (0.26), residues: 476 loop : -1.45 (0.16), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP B 308 HIS 0.012 0.001 HIS N 185 PHE 0.032 0.002 PHE D 16 TYR 0.044 0.002 TYR H 212 ARG 0.014 0.001 ARG F 187 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1496 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 186 poor density : 1310 time to evaluate : 3.382 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: A 31 ARG cc_start: 0.7966 (ttt90) cc_final: 0.7699 (ttt90) REVERT: A 60 LYS cc_start: 0.8266 (mmmt) cc_final: 0.7860 (mmmt) REVERT: A 89 LYS cc_start: 0.8207 (mmmt) cc_final: 0.7601 (mmmt) REVERT: A 100 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7801 (tt0) REVERT: A 101 MET cc_start: 0.7777 (ptp) cc_final: 0.7208 (ptp) REVERT: A 117 LYS cc_start: 0.8589 (tmtt) cc_final: 0.8301 (tmtt) REVERT: A 136 PHE cc_start: 0.7741 (t80) cc_final: 0.7319 (m-80) REVERT: A 154 TRP cc_start: 0.8323 (t60) cc_final: 0.7988 (t60) REVERT: A 157 MET cc_start: 0.7972 (ttp) cc_final: 0.7655 (ttp) REVERT: A 183 GLN cc_start: 0.7444 (mt0) cc_final: 0.6905 (tm-30) REVERT: B 17 VAL cc_start: 0.7474 (m) cc_final: 0.7098 (p) REVERT: B 24 LYS cc_start: 0.8521 (tttt) cc_final: 0.8106 (ttpt) REVERT: B 28 TYR cc_start: 0.7924 (m-10) cc_final: 0.7558 (m-10) REVERT: B 31 ARG cc_start: 0.7706 (ttt90) cc_final: 0.7441 (ttt90) REVERT: B 63 LEU cc_start: 0.8385 (mt) cc_final: 0.8121 (mt) REVERT: B 80 LEU cc_start: 0.8237 (mp) cc_final: 0.7434 (tt) REVERT: B 84 LEU cc_start: 0.8196 (mt) cc_final: 0.7986 (mp) REVERT: B 89 LYS cc_start: 0.8552 (mmmt) cc_final: 0.8291 (mmmt) REVERT: B 109 GLU cc_start: 0.7232 (pm20) cc_final: 0.6703 (pm20) REVERT: B 117 LYS cc_start: 0.8606 (tmtt) cc_final: 0.8296 (tmtt) REVERT: B 123 ILE cc_start: 0.9215 (OUTLIER) cc_final: 0.8879 (tp) REVERT: B 129 LYS cc_start: 0.8337 (ttpp) cc_final: 0.8072 (ttpp) REVERT: B 134 ASP cc_start: 0.6755 (t0) cc_final: 0.6342 (t0) REVERT: B 135 GLU cc_start: 0.6820 (mm-30) cc_final: 0.6306 (mm-30) REVERT: B 157 MET cc_start: 0.7286 (ttp) cc_final: 0.6794 (ttp) REVERT: B 161 LYS cc_start: 0.7874 (mtmm) cc_final: 0.6779 (mtmm) REVERT: B 168 ILE cc_start: 0.7946 (mt) cc_final: 0.7524 (pt) REVERT: B 171 MET cc_start: 0.6904 (mmm) cc_final: 0.6617 (mmm) REVERT: B 179 GLN cc_start: 0.8321 (mt0) cc_final: 0.7755 (mp10) REVERT: B 185 HIS cc_start: 0.7260 (t70) cc_final: 0.6813 (t70) REVERT: B 210 LEU cc_start: 0.7929 (mt) cc_final: 0.7343 (mt) REVERT: B 241 ASN cc_start: 0.7195 (t0) cc_final: 0.6918 (t0) REVERT: B 242 MET cc_start: 0.7483 (tpp) cc_final: 0.6960 (ttt) REVERT: B 251 GLN cc_start: 0.7987 (mm-40) cc_final: 0.7687 (mm-40) REVERT: B 258 ASP cc_start: 0.7088 (OUTLIER) cc_final: 0.6665 (m-30) REVERT: B 271 PHE cc_start: 0.7797 (t80) cc_final: 0.7307 (t80) REVERT: C 8 ARG cc_start: 0.7899 (mtp85) cc_final: 0.7579 (mtm-85) REVERT: C 13 LYS cc_start: 0.8723 (tptt) cc_final: 0.8477 (tptt) REVERT: C 14 ARG cc_start: 0.7077 (mtm110) cc_final: 0.6774 (mtm110) REVERT: C 29 MET cc_start: 0.7580 (mtp) cc_final: 0.7263 (mtp) REVERT: C 33 ARG cc_start: 0.7964 (mtp-110) cc_final: 0.7695 (ptm160) REVERT: C 40 SER cc_start: 0.8793 (m) cc_final: 0.8240 (p) REVERT: C 44 CYS cc_start: 0.7550 (m) cc_final: 0.7112 (m) REVERT: C 55 LYS cc_start: 0.7600 (mtmt) cc_final: 0.6594 (ptpp) REVERT: C 61 LYS cc_start: 0.8494 (tppt) cc_final: 0.8077 (tppt) REVERT: C 77 ILE cc_start: 0.8447 (tp) cc_final: 0.8218 (tp) REVERT: C 89 LYS cc_start: 0.8590 (mmmt) cc_final: 0.8322 (mmmt) REVERT: C 98 LEU cc_start: 0.8521 (tp) cc_final: 0.8111 (tp) REVERT: C 101 MET cc_start: 0.7369 (ppp) cc_final: 0.7053 (ppp) REVERT: C 117 LYS cc_start: 0.8835 (tmtt) cc_final: 0.8129 (tmtt) REVERT: C 118 ARG cc_start: 0.7835 (mtp180) cc_final: 0.7270 (mtm-85) REVERT: C 121 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7611 (pp20) REVERT: C 123 ILE cc_start: 0.8728 (mm) cc_final: 0.8484 (mm) REVERT: C 128 VAL cc_start: 0.8586 (t) cc_final: 0.8182 (p) REVERT: C 134 ASP cc_start: 0.6678 (m-30) cc_final: 0.6355 (m-30) REVERT: C 135 GLU cc_start: 0.6634 (mm-30) cc_final: 0.6097 (mm-30) REVERT: C 160 ASN cc_start: 0.7996 (m-40) cc_final: 0.7781 (m-40) REVERT: C 166 ILE cc_start: 0.8216 (tp) cc_final: 0.7611 (pt) REVERT: C 187 ARG cc_start: 0.7529 (ttm110) cc_final: 0.6797 (mtt-85) REVERT: C 199 TYR cc_start: 0.5485 (p90) cc_final: 0.5092 (p90) REVERT: C 241 ASN cc_start: 0.7418 (t0) cc_final: 0.7116 (t0) REVERT: C 250 TYR cc_start: 0.7491 (t80) cc_final: 0.7082 (t80) REVERT: C 251 GLN cc_start: 0.8178 (mm-40) cc_final: 0.7823 (mm-40) REVERT: C 273 SER cc_start: 0.8110 (OUTLIER) cc_final: 0.7677 (p) REVERT: C 279 ASP cc_start: 0.6630 (m-30) cc_final: 0.5442 (m-30) REVERT: D 8 ARG cc_start: 0.7930 (ptp-110) cc_final: 0.7696 (ptp-110) REVERT: D 31 ARG cc_start: 0.7228 (ttt90) cc_final: 0.7006 (ttp80) REVERT: D 33 ARG cc_start: 0.7600 (ttp-110) cc_final: 0.7270 (ttp-110) REVERT: D 37 ASP cc_start: 0.7110 (p0) cc_final: 0.6671 (p0) REVERT: D 60 LYS cc_start: 0.8192 (mmmt) cc_final: 0.7919 (mmtp) REVERT: D 61 LYS cc_start: 0.8551 (tppt) cc_final: 0.7906 (tppt) REVERT: D 64 ASN cc_start: 0.8615 (t0) cc_final: 0.8230 (t0) REVERT: D 86 ASP cc_start: 0.7475 (t70) cc_final: 0.6941 (t0) REVERT: D 87 ASN cc_start: 0.8455 (m110) cc_final: 0.7700 (m110) REVERT: D 101 MET cc_start: 0.7899 (ppp) cc_final: 0.7504 (ppp) REVERT: D 112 LEU cc_start: 0.8063 (tp) cc_final: 0.7834 (tt) REVERT: D 117 LYS cc_start: 0.8176 (tmtt) cc_final: 0.7274 (tmtt) REVERT: D 157 MET cc_start: 0.7467 (ttm) cc_final: 0.7098 (tmm) REVERT: D 188 PHE cc_start: 0.7180 (m-80) cc_final: 0.6852 (m-10) REVERT: D 191 GLN cc_start: 0.7312 (mp10) cc_final: 0.6785 (mp10) REVERT: D 193 GLU cc_start: 0.7999 (tp30) cc_final: 0.7389 (tp30) REVERT: D 225 LEU cc_start: 0.7220 (OUTLIER) cc_final: 0.6999 (tp) REVERT: D 237 PHE cc_start: 0.7301 (t80) cc_final: 0.6935 (t80) REVERT: D 258 ASP cc_start: 0.6972 (OUTLIER) cc_final: 0.6541 (m-30) REVERT: D 266 GLU cc_start: 0.7535 (tp30) cc_final: 0.7254 (tp30) REVERT: D 271 PHE cc_start: 0.7666 (t80) cc_final: 0.7142 (t80) REVERT: D 275 LEU cc_start: 0.7686 (mt) cc_final: 0.7232 (mt) REVERT: D 296 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.6959 (tm-30) REVERT: E 23 ARG cc_start: 0.7509 (ptt-90) cc_final: 0.7011 (ptt-90) REVERT: E 24 LYS cc_start: 0.8123 (tmtt) cc_final: 0.7836 (tmtp) REVERT: E 31 ARG cc_start: 0.8414 (ttt90) cc_final: 0.8080 (mtp85) REVERT: E 41 GLU cc_start: 0.7282 (OUTLIER) cc_final: 0.6898 (tp30) REVERT: E 59 ILE cc_start: 0.8241 (mt) cc_final: 0.7943 (mm) REVERT: E 60 LYS cc_start: 0.8296 (mmmt) cc_final: 0.8085 (mmtp) REVERT: E 61 LYS cc_start: 0.8191 (tppt) cc_final: 0.7907 (tppt) REVERT: E 95 ARG cc_start: 0.7935 (mtm110) cc_final: 0.7485 (ptp90) REVERT: E 109 GLU cc_start: 0.7245 (pp20) cc_final: 0.6455 (pm20) REVERT: E 118 ARG cc_start: 0.7816 (ttm170) cc_final: 0.6897 (mtp85) REVERT: E 121 GLU cc_start: 0.7483 (pp20) cc_final: 0.6896 (pp20) REVERT: E 129 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7913 (mmtt) REVERT: E 146 ARG cc_start: 0.7650 (ptm160) cc_final: 0.7276 (ptm-80) REVERT: E 156 LYS cc_start: 0.7985 (ttpp) cc_final: 0.7534 (ttpp) REVERT: E 157 MET cc_start: 0.8045 (ttp) cc_final: 0.7682 (ttp) REVERT: E 158 ILE cc_start: 0.8923 (tt) cc_final: 0.8583 (mm) REVERT: E 175 LYS cc_start: 0.8499 (ptmt) cc_final: 0.7921 (ttpp) REVERT: E 176 VAL cc_start: 0.8381 (m) cc_final: 0.7997 (p) REVERT: E 187 ARG cc_start: 0.7704 (mmm-85) cc_final: 0.6803 (mmt180) REVERT: E 210 LEU cc_start: 0.8267 (mt) cc_final: 0.7540 (mt) REVERT: E 211 GLU cc_start: 0.7572 (pp20) cc_final: 0.6737 (pp20) REVERT: E 212 TYR cc_start: 0.7702 (m-10) cc_final: 0.7141 (m-80) REVERT: E 217 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7648 (mt) REVERT: E 233 LYS cc_start: 0.7273 (OUTLIER) cc_final: 0.6938 (pttm) REVERT: E 235 TYR cc_start: 0.6569 (t80) cc_final: 0.6284 (t80) REVERT: E 255 GLU cc_start: 0.7010 (mt-10) cc_final: 0.6703 (mt-10) REVERT: E 282 ASN cc_start: 0.7490 (p0) cc_final: 0.7208 (p0) REVERT: E 309 GLU cc_start: 0.6976 (pm20) cc_final: 0.6702 (mp0) REVERT: F 13 LYS cc_start: 0.8884 (tptt) cc_final: 0.8493 (tttm) REVERT: F 23 ARG cc_start: 0.7917 (mtm110) cc_final: 0.7689 (mtt180) REVERT: F 26 LEU cc_start: 0.7849 (mt) cc_final: 0.7503 (pp) REVERT: F 29 MET cc_start: 0.7031 (mtp) cc_final: 0.6572 (mtp) REVERT: F 95 ARG cc_start: 0.8424 (ptt180) cc_final: 0.8170 (ptp90) REVERT: F 117 LYS cc_start: 0.8745 (tmtt) cc_final: 0.7840 (tmtt) REVERT: F 137 GLN cc_start: 0.8149 (pm20) cc_final: 0.7591 (pm20) REVERT: F 150 GLN cc_start: 0.7331 (mm-40) cc_final: 0.7099 (mm110) REVERT: F 155 LEU cc_start: 0.8642 (mt) cc_final: 0.8217 (mt) REVERT: F 156 LYS cc_start: 0.8652 (ttpp) cc_final: 0.8189 (ttmm) REVERT: F 161 LYS cc_start: 0.8683 (mmmm) cc_final: 0.8376 (mmmm) REVERT: F 165 PRO cc_start: 0.8743 (Cg_endo) cc_final: 0.8446 (Cg_exo) REVERT: F 171 MET cc_start: 0.6948 (mmm) cc_final: 0.6253 (mmm) REVERT: F 175 LYS cc_start: 0.8215 (ptmt) cc_final: 0.7655 (ptmt) REVERT: F 179 GLN cc_start: 0.8460 (mt0) cc_final: 0.7966 (mt0) REVERT: F 191 GLN cc_start: 0.6628 (mp10) cc_final: 0.6249 (mp-120) REVERT: F 233 LYS cc_start: 0.8054 (mtmm) cc_final: 0.7702 (ptpp) REVERT: F 255 GLU cc_start: 0.8373 (tt0) cc_final: 0.8081 (mt-10) REVERT: F 258 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.7204 (m-30) REVERT: F 269 PHE cc_start: 0.7077 (t80) cc_final: 0.6603 (t80) REVERT: F 285 LYS cc_start: 0.8187 (tptt) cc_final: 0.7890 (mmmt) REVERT: F 290 GLU cc_start: 0.6179 (pm20) cc_final: 0.5817 (pm20) REVERT: G 11 ARG cc_start: 0.7842 (tmm-80) cc_final: 0.7243 (tmm-80) REVERT: G 14 ARG cc_start: 0.8099 (mpp80) cc_final: 0.7878 (mpp-170) REVERT: G 23 ARG cc_start: 0.7943 (mtm110) cc_final: 0.7579 (mtm110) REVERT: G 29 MET cc_start: 0.7674 (mtp) cc_final: 0.7110 (mtp) REVERT: G 59 ILE cc_start: 0.8373 (tt) cc_final: 0.8074 (mm) REVERT: G 60 LYS cc_start: 0.8194 (mmmt) cc_final: 0.7688 (tptp) REVERT: G 61 LYS cc_start: 0.8288 (tppt) cc_final: 0.7391 (tppt) REVERT: G 95 ARG cc_start: 0.8123 (ptt180) cc_final: 0.7450 (mtm110) REVERT: G 107 LEU cc_start: 0.7821 (OUTLIER) cc_final: 0.6805 (mm) REVERT: G 117 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7935 (mmtt) REVERT: G 141 GLU cc_start: 0.6789 (tp30) cc_final: 0.6448 (tp30) REVERT: G 150 GLN cc_start: 0.7702 (mm-40) cc_final: 0.7345 (mm-40) REVERT: G 184 LEU cc_start: 0.6591 (OUTLIER) cc_final: 0.6029 (tp) REVERT: G 203 ARG cc_start: 0.3561 (OUTLIER) cc_final: 0.3341 (mmp80) REVERT: G 210 LEU cc_start: 0.8035 (mt) cc_final: 0.6584 (tt) REVERT: G 214 ASP cc_start: 0.7347 (m-30) cc_final: 0.6874 (m-30) REVERT: G 263 THR cc_start: 0.6758 (t) cc_final: 0.6426 (m) REVERT: H 11 ARG cc_start: 0.7556 (tmm-80) cc_final: 0.7035 (tmm-80) REVERT: H 29 MET cc_start: 0.7060 (ptp) cc_final: 0.6783 (ptp) REVERT: H 60 LYS cc_start: 0.8580 (mmmt) cc_final: 0.7855 (mmmm) REVERT: H 61 LYS cc_start: 0.8291 (tppt) cc_final: 0.8025 (tppp) REVERT: H 118 ARG cc_start: 0.8079 (ttm170) cc_final: 0.7199 (ttm170) REVERT: H 141 GLU cc_start: 0.5991 (tp30) cc_final: 0.5682 (tp30) REVERT: H 154 TRP cc_start: 0.7933 (t-100) cc_final: 0.7466 (t-100) REVERT: I 31 ARG cc_start: 0.7989 (mtm110) cc_final: 0.7710 (mtm110) REVERT: I 39 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7862 (mm-30) REVERT: I 41 GLU cc_start: 0.7574 (mp0) cc_final: 0.7072 (mp0) REVERT: I 60 LYS cc_start: 0.8456 (mmmt) cc_final: 0.8227 (mmmt) REVERT: I 61 LYS cc_start: 0.8139 (tppt) cc_final: 0.7638 (tppt) REVERT: I 87 ASN cc_start: 0.7680 (m-40) cc_final: 0.7410 (m110) REVERT: I 101 MET cc_start: 0.7003 (ppp) cc_final: 0.6464 (ppp) REVERT: I 121 GLU cc_start: 0.6714 (pp20) cc_final: 0.6492 (pp20) REVERT: I 129 LYS cc_start: 0.8406 (mmtt) cc_final: 0.7715 (mtpp) REVERT: I 133 ILE cc_start: 0.7692 (OUTLIER) cc_final: 0.7445 (tp) REVERT: I 161 LYS cc_start: 0.8391 (mtmm) cc_final: 0.7776 (ttmm) REVERT: I 171 MET cc_start: 0.7459 (mmm) cc_final: 0.7197 (mmm) REVERT: I 247 ASN cc_start: 0.7643 (t0) cc_final: 0.7233 (t0) REVERT: I 258 ASP cc_start: 0.6965 (OUTLIER) cc_final: 0.6580 (m-30) REVERT: I 271 PHE cc_start: 0.7822 (t80) cc_final: 0.7034 (t80) REVERT: I 288 PHE cc_start: 0.6751 (m-80) cc_final: 0.6546 (t80) REVERT: J 23 ARG cc_start: 0.7771 (mtm110) cc_final: 0.7289 (mtt90) REVERT: J 35 LEU cc_start: 0.8302 (tp) cc_final: 0.8044 (tp) REVERT: J 60 LYS cc_start: 0.8487 (mmmt) cc_final: 0.8053 (mmmm) REVERT: J 84 LEU cc_start: 0.8144 (tp) cc_final: 0.7871 (tp) REVERT: J 89 LYS cc_start: 0.8330 (mmmt) cc_final: 0.7794 (ttmm) REVERT: J 118 ARG cc_start: 0.7867 (ttm170) cc_final: 0.7237 (ttm170) REVERT: J 122 LEU cc_start: 0.8704 (mp) cc_final: 0.7289 (mp) REVERT: J 149 THR cc_start: 0.7134 (OUTLIER) cc_final: 0.6661 (m) REVERT: J 156 LYS cc_start: 0.8252 (ttpp) cc_final: 0.7655 (ttmm) REVERT: J 158 ILE cc_start: 0.8328 (tp) cc_final: 0.8021 (tt) REVERT: J 161 LYS cc_start: 0.8620 (mtmm) cc_final: 0.7972 (mtmm) REVERT: J 175 LYS cc_start: 0.8279 (ptmt) cc_final: 0.7865 (ptmt) REVERT: J 184 LEU cc_start: 0.8012 (mt) cc_final: 0.7668 (mt) REVERT: J 189 SER cc_start: 0.7539 (m) cc_final: 0.7078 (t) REVERT: J 193 GLU cc_start: 0.7238 (tp30) cc_final: 0.6942 (tp30) REVERT: J 207 LYS cc_start: 0.8922 (mptt) cc_final: 0.8529 (mptt) REVERT: J 208 THR cc_start: 0.7938 (OUTLIER) cc_final: 0.6886 (t) REVERT: J 211 GLU cc_start: 0.7561 (pp20) cc_final: 0.6867 (pp20) REVERT: J 217 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7636 (mt) REVERT: J 227 ASN cc_start: 0.7310 (m-40) cc_final: 0.5897 (p0) REVERT: J 232 LYS cc_start: 0.8517 (mmtm) cc_final: 0.8063 (mmtm) REVERT: J 242 MET cc_start: 0.7625 (ttm) cc_final: 0.6878 (ttt) REVERT: J 288 PHE cc_start: 0.6336 (m-80) cc_final: 0.5656 (t80) REVERT: K 16 PHE cc_start: 0.7548 (t80) cc_final: 0.7024 (t80) REVERT: K 26 LEU cc_start: 0.8862 (mt) cc_final: 0.8385 (mp) REVERT: K 29 MET cc_start: 0.7460 (mtp) cc_final: 0.6855 (mtp) REVERT: K 30 ASP cc_start: 0.7619 (m-30) cc_final: 0.7381 (m-30) REVERT: K 37 ASP cc_start: 0.7712 (p0) cc_final: 0.7226 (p0) REVERT: K 60 LYS cc_start: 0.8216 (mmmt) cc_final: 0.7771 (mmmt) REVERT: K 62 TYR cc_start: 0.8326 (t80) cc_final: 0.7961 (t80) REVERT: K 86 ASP cc_start: 0.7193 (t70) cc_final: 0.6893 (t70) REVERT: K 87 ASN cc_start: 0.7777 (m110) cc_final: 0.7225 (m-40) REVERT: K 89 LYS cc_start: 0.8559 (mmmt) cc_final: 0.8210 (mmtt) REVERT: K 118 ARG cc_start: 0.7736 (ttm170) cc_final: 0.6997 (ttm170) REVERT: K 121 GLU cc_start: 0.7525 (pp20) cc_final: 0.7172 (pp20) REVERT: K 135 GLU cc_start: 0.6619 (mm-30) cc_final: 0.5824 (tp30) REVERT: K 142 GLU cc_start: 0.7447 (mt-10) cc_final: 0.6951 (tt0) REVERT: K 161 LYS cc_start: 0.9038 (tppp) cc_final: 0.8397 (ttmm) REVERT: K 171 MET cc_start: 0.7369 (mmm) cc_final: 0.7062 (mmm) REVERT: K 175 LYS cc_start: 0.8255 (ptmt) cc_final: 0.7769 (ptmm) REVERT: K 179 GLN cc_start: 0.8167 (OUTLIER) cc_final: 0.7886 (mp10) REVERT: K 192 VAL cc_start: 0.8580 (OUTLIER) cc_final: 0.7110 (p) REVERT: K 208 THR cc_start: 0.7730 (p) cc_final: 0.7446 (t) REVERT: K 217 LEU cc_start: 0.7478 (OUTLIER) cc_final: 0.7068 (mt) REVERT: K 285 LYS cc_start: 0.8428 (tptt) cc_final: 0.8048 (tptm) REVERT: L 29 MET cc_start: 0.7796 (mtp) cc_final: 0.6356 (mtp) REVERT: L 33 ARG cc_start: 0.6879 (ttp-110) cc_final: 0.6301 (ttp-110) REVERT: L 41 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7439 (mt-10) REVERT: L 55 LYS cc_start: 0.8047 (mtmm) cc_final: 0.7700 (mtmt) REVERT: L 60 LYS cc_start: 0.8698 (mmmt) cc_final: 0.7918 (mmmt) REVERT: L 62 TYR cc_start: 0.7621 (t80) cc_final: 0.7185 (t80) REVERT: L 65 GLN cc_start: 0.8555 (pt0) cc_final: 0.8218 (pp30) REVERT: L 83 GLU cc_start: 0.6641 (pm20) cc_final: 0.6307 (mp0) REVERT: L 117 LYS cc_start: 0.8184 (tmtt) cc_final: 0.7801 (mmtt) REVERT: L 131 ILE cc_start: 0.7238 (OUTLIER) cc_final: 0.6998 (pt) REVERT: L 132 ILE cc_start: 0.8540 (mt) cc_final: 0.8077 (mp) REVERT: L 156 LYS cc_start: 0.8134 (ttpp) cc_final: 0.7674 (ttmm) REVERT: L 175 LYS cc_start: 0.8487 (ptmt) cc_final: 0.7756 (mtpp) REVERT: L 179 GLN cc_start: 0.8198 (mt0) cc_final: 0.7945 (mt0) REVERT: L 209 PHE cc_start: 0.6826 (t80) cc_final: 0.6603 (t80) REVERT: L 212 TYR cc_start: 0.7736 (m-10) cc_final: 0.7270 (m-80) REVERT: L 235 TYR cc_start: 0.7039 (t80) cc_final: 0.6324 (t80) REVERT: L 248 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8198 (pp) REVERT: M 8 ARG cc_start: 0.5836 (ttt90) cc_final: 0.5564 (ttp80) REVERT: M 23 ARG cc_start: 0.8357 (mtm110) cc_final: 0.7909 (ptp90) REVERT: M 28 TYR cc_start: 0.7764 (m-10) cc_final: 0.7108 (m-10) REVERT: M 29 MET cc_start: 0.6984 (mtp) cc_final: 0.5940 (mtp) REVERT: M 60 LYS cc_start: 0.8492 (mmmt) cc_final: 0.7768 (mmmt) REVERT: M 61 LYS cc_start: 0.8438 (tppt) cc_final: 0.7827 (tppt) REVERT: M 62 TYR cc_start: 0.8013 (t80) cc_final: 0.7083 (t80) REVERT: M 65 GLN cc_start: 0.7988 (OUTLIER) cc_final: 0.7510 (pp30) REVERT: M 82 ILE cc_start: 0.8355 (OUTLIER) cc_final: 0.8082 (mm) REVERT: M 84 LEU cc_start: 0.7821 (mt) cc_final: 0.7453 (mt) REVERT: M 95 ARG cc_start: 0.8093 (ptt180) cc_final: 0.7593 (ptp90) REVERT: M 101 MET cc_start: 0.6637 (ppp) cc_final: 0.6018 (ppp) REVERT: M 114 ARG cc_start: 0.8052 (tpt170) cc_final: 0.7221 (tpt170) REVERT: M 135 GLU cc_start: 0.6209 (mm-30) cc_final: 0.5720 (mm-30) REVERT: M 136 PHE cc_start: 0.7510 (t80) cc_final: 0.6840 (t80) REVERT: M 141 GLU cc_start: 0.5236 (tt0) cc_final: 0.4934 (tm-30) REVERT: M 154 TRP cc_start: 0.7638 (t60) cc_final: 0.7187 (t60) REVERT: M 159 LEU cc_start: 0.7838 (tt) cc_final: 0.7622 (pp) REVERT: M 171 MET cc_start: 0.7619 (mmm) cc_final: 0.7299 (mmm) REVERT: M 175 LYS cc_start: 0.8731 (ptmt) cc_final: 0.8377 (ptmt) REVERT: M 178 LEU cc_start: 0.8471 (mp) cc_final: 0.8250 (mp) REVERT: M 212 TYR cc_start: 0.7457 (m-10) cc_final: 0.6938 (m-10) REVERT: M 215 LYS cc_start: 0.8619 (OUTLIER) cc_final: 0.8226 (pttp) REVERT: M 232 LYS cc_start: 0.8125 (tttp) cc_final: 0.7900 (tttp) REVERT: M 235 TYR cc_start: 0.7735 (t80) cc_final: 0.7090 (t80) REVERT: M 245 LEU cc_start: 0.8297 (tp) cc_final: 0.7820 (pp) REVERT: M 246 ARG cc_start: 0.8023 (tpt-90) cc_final: 0.7047 (tpt90) REVERT: M 271 PHE cc_start: 0.7353 (t80) cc_final: 0.6960 (t80) REVERT: M 274 LYS cc_start: 0.8830 (mttt) cc_final: 0.8367 (mttt) REVERT: M 275 LEU cc_start: 0.8795 (mt) cc_final: 0.8417 (mt) REVERT: M 280 LYS cc_start: 0.8279 (mmtm) cc_final: 0.7891 (mmmm) REVERT: N 95 ARG cc_start: 0.8028 (mtm110) cc_final: 0.7560 (ttm110) REVERT: N 212 TYR cc_start: 0.8203 (m-10) cc_final: 0.7880 (m-80) REVERT: N 213 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8544 (tt) REVERT: N 234 LEU cc_start: 0.7540 (mt) cc_final: 0.7271 (mm) REVERT: N 237 PHE cc_start: 0.7177 (t80) cc_final: 0.6709 (t80) REVERT: N 242 MET cc_start: 0.7334 (ppp) cc_final: 0.6835 (tmm) REVERT: N 243 ARG cc_start: 0.8067 (mtp85) cc_final: 0.7492 (mmm-85) REVERT: N 247 ASN cc_start: 0.8570 (t0) cc_final: 0.8052 (m110) REVERT: N 257 ILE cc_start: 0.8280 (tp) cc_final: 0.8065 (pt) REVERT: N 275 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7564 (mt) REVERT: N 300 ARG cc_start: 0.6988 (tpp80) cc_final: 0.6601 (tpp80) outliers start: 186 outliers final: 130 residues processed: 1419 average time/residue: 0.5477 time to fit residues: 1181.0896 Evaluate side-chains 1459 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 1298 time to evaluate : 3.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 175 LYS Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 121 GLU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 155 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 286 ASN Chi-restraints excluded: chain D residue 295 THR Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 114 ARG Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 189 SER Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 300 ARG Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 203 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain G residue 286 ASN Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain H residue 270 VAL Chi-restraints excluded: chain I residue 9 ILE Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 139 LEU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 175 LYS Chi-restraints excluded: chain I residue 209 PHE Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 242 MET Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 234 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 265 THR Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 105 LEU Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 116 THR Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 166 ILE Chi-restraints excluded: chain M residue 181 ASN Chi-restraints excluded: chain M residue 190 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 269 PHE Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 158 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 230 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 385 optimal weight: 1.9990 chunk 406 optimal weight: 0.9980 chunk 370 optimal weight: 2.9990 chunk 395 optimal weight: 2.9990 chunk 237 optimal weight: 5.9990 chunk 172 optimal weight: 5.9990 chunk 310 optimal weight: 0.0980 chunk 121 optimal weight: 0.8980 chunk 357 optimal weight: 0.6980 chunk 373 optimal weight: 7.9990 chunk 393 optimal weight: 0.0070 overall best weight: 0.5398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 HIS ** A 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 200 GLN B 160 ASN ** B 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 241 ASN F 145 ASN G 185 HIS ** H 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 145 ASN ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 145 ASN ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6733 moved from start: 0.5927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 37268 Z= 0.210 Angle : 0.793 16.677 50798 Z= 0.387 Chirality : 0.046 0.247 5678 Planarity : 0.005 0.054 6232 Dihedral : 15.173 86.899 6091 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 18.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.42 % Favored : 92.58 % Rotamer: Outliers : 4.16 % Allowed : 37.10 % Favored : 58.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.13), residues: 4326 helix: -0.03 (0.11), residues: 2170 sheet: -1.92 (0.25), residues: 476 loop : -1.43 (0.16), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP B 308 HIS 0.013 0.001 HIS N 185 PHE 0.033 0.002 PHE K 271 TYR 0.054 0.002 TYR L 48 ARG 0.013 0.001 ARG F 187 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1477 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 1321 time to evaluate : 3.950 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: A 24 LYS cc_start: 0.8898 (ptmt) cc_final: 0.8183 (pttt) REVERT: A 31 ARG cc_start: 0.7923 (ttt90) cc_final: 0.7708 (ttt90) REVERT: A 60 LYS cc_start: 0.8228 (mmmt) cc_final: 0.7838 (mmmt) REVERT: A 89 LYS cc_start: 0.8212 (mmmt) cc_final: 0.7609 (mmmt) REVERT: A 100 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7711 (tt0) REVERT: A 117 LYS cc_start: 0.8572 (tmtt) cc_final: 0.8282 (tmtt) REVERT: A 136 PHE cc_start: 0.7704 (t80) cc_final: 0.7250 (m-80) REVERT: A 154 TRP cc_start: 0.8307 (t60) cc_final: 0.7969 (t60) REVERT: A 157 MET cc_start: 0.7931 (ttp) cc_final: 0.7612 (ttp) REVERT: A 183 GLN cc_start: 0.7413 (mt0) cc_final: 0.6881 (tm-30) REVERT: A 251 GLN cc_start: 0.5951 (mp10) cc_final: 0.5700 (mp10) REVERT: B 17 VAL cc_start: 0.7379 (m) cc_final: 0.6992 (p) REVERT: B 24 LYS cc_start: 0.8510 (tttt) cc_final: 0.8117 (ttpt) REVERT: B 28 TYR cc_start: 0.7910 (m-10) cc_final: 0.7537 (m-10) REVERT: B 31 ARG cc_start: 0.7653 (ttt90) cc_final: 0.7388 (ttt90) REVERT: B 63 LEU cc_start: 0.8369 (mt) cc_final: 0.8115 (mt) REVERT: B 89 LYS cc_start: 0.8604 (mmmt) cc_final: 0.8285 (mmmt) REVERT: B 92 ASP cc_start: 0.7769 (t0) cc_final: 0.7422 (t0) REVERT: B 109 GLU cc_start: 0.7164 (pm20) cc_final: 0.6696 (pm20) REVERT: B 117 LYS cc_start: 0.8627 (tmtt) cc_final: 0.8322 (tmtt) REVERT: B 123 ILE cc_start: 0.9203 (OUTLIER) cc_final: 0.8861 (tp) REVERT: B 129 LYS cc_start: 0.8342 (ttpp) cc_final: 0.8077 (ttpp) REVERT: B 134 ASP cc_start: 0.6762 (t0) cc_final: 0.6349 (t0) REVERT: B 135 GLU cc_start: 0.6726 (mm-30) cc_final: 0.6182 (mm-30) REVERT: B 157 MET cc_start: 0.7203 (ttp) cc_final: 0.6831 (ttp) REVERT: B 159 LEU cc_start: 0.8923 (tp) cc_final: 0.8634 (tp) REVERT: B 161 LYS cc_start: 0.7888 (mtmm) cc_final: 0.6849 (mtmm) REVERT: B 168 ILE cc_start: 0.7787 (mt) cc_final: 0.7352 (pt) REVERT: B 171 MET cc_start: 0.6890 (mmm) cc_final: 0.6648 (mmm) REVERT: B 179 GLN cc_start: 0.8292 (mt0) cc_final: 0.7727 (mp10) REVERT: B 185 HIS cc_start: 0.7333 (t70) cc_final: 0.6777 (t70) REVERT: B 210 LEU cc_start: 0.7948 (mt) cc_final: 0.7387 (mt) REVERT: B 241 ASN cc_start: 0.7222 (t0) cc_final: 0.6927 (t0) REVERT: B 242 MET cc_start: 0.7440 (tpp) cc_final: 0.6910 (ttt) REVERT: B 251 GLN cc_start: 0.8017 (mm-40) cc_final: 0.7721 (mm-40) REVERT: B 258 ASP cc_start: 0.7090 (OUTLIER) cc_final: 0.6585 (m-30) REVERT: B 271 PHE cc_start: 0.7695 (t80) cc_final: 0.7174 (t80) REVERT: B 308 TRP cc_start: 0.6221 (m100) cc_final: 0.5741 (m100) REVERT: C 8 ARG cc_start: 0.7919 (mtp85) cc_final: 0.7584 (mtm-85) REVERT: C 13 LYS cc_start: 0.8789 (tptt) cc_final: 0.8557 (tptt) REVERT: C 14 ARG cc_start: 0.7069 (mtm110) cc_final: 0.6727 (mtm110) REVERT: C 23 ARG cc_start: 0.7741 (ptt-90) cc_final: 0.7465 (ptp90) REVERT: C 29 MET cc_start: 0.7582 (mtp) cc_final: 0.7278 (mtp) REVERT: C 33 ARG cc_start: 0.7943 (mtp-110) cc_final: 0.7563 (ptm160) REVERT: C 40 SER cc_start: 0.8703 (m) cc_final: 0.8227 (p) REVERT: C 44 CYS cc_start: 0.7489 (m) cc_final: 0.7048 (m) REVERT: C 55 LYS cc_start: 0.7517 (mtmt) cc_final: 0.6422 (ptpp) REVERT: C 61 LYS cc_start: 0.8469 (tppt) cc_final: 0.8078 (tppt) REVERT: C 77 ILE cc_start: 0.8436 (tp) cc_final: 0.8194 (tp) REVERT: C 89 LYS cc_start: 0.8583 (mmmt) cc_final: 0.8345 (mmmt) REVERT: C 98 LEU cc_start: 0.8498 (tp) cc_final: 0.8052 (tp) REVERT: C 101 MET cc_start: 0.7277 (ppp) cc_final: 0.6861 (ppp) REVERT: C 117 LYS cc_start: 0.8825 (tmtt) cc_final: 0.8161 (tmtt) REVERT: C 118 ARG cc_start: 0.7816 (mtp180) cc_final: 0.7128 (mtm-85) REVERT: C 121 GLU cc_start: 0.7838 (pp20) cc_final: 0.7549 (pp20) REVERT: C 122 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8098 (mp) REVERT: C 123 ILE cc_start: 0.8721 (mm) cc_final: 0.8461 (mm) REVERT: C 128 VAL cc_start: 0.8583 (t) cc_final: 0.8140 (p) REVERT: C 129 LYS cc_start: 0.8705 (mtmm) cc_final: 0.7771 (mtmm) REVERT: C 134 ASP cc_start: 0.6676 (m-30) cc_final: 0.6284 (m-30) REVERT: C 135 GLU cc_start: 0.6629 (mm-30) cc_final: 0.6052 (mm-30) REVERT: C 166 ILE cc_start: 0.8210 (tp) cc_final: 0.7610 (pt) REVERT: C 187 ARG cc_start: 0.7526 (ttm110) cc_final: 0.6822 (mtt-85) REVERT: C 199 TYR cc_start: 0.5581 (p90) cc_final: 0.5245 (p90) REVERT: C 241 ASN cc_start: 0.7503 (t0) cc_final: 0.7219 (t0) REVERT: C 250 TYR cc_start: 0.7377 (t80) cc_final: 0.7032 (t80) REVERT: C 251 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7854 (mm-40) REVERT: C 273 SER cc_start: 0.8040 (OUTLIER) cc_final: 0.7607 (p) REVERT: C 274 LYS cc_start: 0.7518 (mttt) cc_final: 0.7112 (mtmt) REVERT: C 279 ASP cc_start: 0.6531 (m-30) cc_final: 0.5393 (m-30) REVERT: D 33 ARG cc_start: 0.7473 (ttp-110) cc_final: 0.7219 (ttp-110) REVERT: D 37 ASP cc_start: 0.7105 (p0) cc_final: 0.6682 (p0) REVERT: D 60 LYS cc_start: 0.8180 (mmmt) cc_final: 0.7884 (mmtp) REVERT: D 61 LYS cc_start: 0.8533 (tppt) cc_final: 0.7912 (tppt) REVERT: D 64 ASN cc_start: 0.8551 (t0) cc_final: 0.8157 (t0) REVERT: D 86 ASP cc_start: 0.7465 (t70) cc_final: 0.6980 (t0) REVERT: D 87 ASN cc_start: 0.8446 (m110) cc_final: 0.7707 (m110) REVERT: D 101 MET cc_start: 0.7883 (ppp) cc_final: 0.7270 (ppp) REVERT: D 157 MET cc_start: 0.7462 (ttm) cc_final: 0.7086 (tmm) REVERT: D 175 LYS cc_start: 0.8363 (ttmt) cc_final: 0.8008 (ttmt) REVERT: D 188 PHE cc_start: 0.7181 (m-80) cc_final: 0.6865 (m-10) REVERT: D 191 GLN cc_start: 0.7286 (mp10) cc_final: 0.6927 (mp10) REVERT: D 193 GLU cc_start: 0.7945 (tp30) cc_final: 0.7368 (tp30) REVERT: D 206 PHE cc_start: 0.8290 (t80) cc_final: 0.7946 (t80) REVERT: D 213 LEU cc_start: 0.7961 (tt) cc_final: 0.7648 (tt) REVERT: D 225 LEU cc_start: 0.7216 (OUTLIER) cc_final: 0.7012 (tp) REVERT: D 237 PHE cc_start: 0.7236 (t80) cc_final: 0.6825 (t80) REVERT: D 258 ASP cc_start: 0.6943 (OUTLIER) cc_final: 0.6515 (m-30) REVERT: D 271 PHE cc_start: 0.7622 (t80) cc_final: 0.7104 (t80) REVERT: D 275 LEU cc_start: 0.7671 (mt) cc_final: 0.7210 (mt) REVERT: D 296 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6893 (tm-30) REVERT: D 298 MET cc_start: 0.7662 (mmm) cc_final: 0.7223 (mmm) REVERT: E 23 ARG cc_start: 0.7481 (ptt-90) cc_final: 0.6995 (ptt-90) REVERT: E 24 LYS cc_start: 0.8065 (tmtt) cc_final: 0.7787 (tmtp) REVERT: E 31 ARG cc_start: 0.8402 (ttt90) cc_final: 0.8099 (mtp85) REVERT: E 41 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6788 (tp30) REVERT: E 59 ILE cc_start: 0.8242 (mt) cc_final: 0.7876 (tt) REVERT: E 60 LYS cc_start: 0.8286 (mmmt) cc_final: 0.8062 (mmtp) REVERT: E 61 LYS cc_start: 0.8213 (tppt) cc_final: 0.7883 (tppt) REVERT: E 109 GLU cc_start: 0.7350 (pp20) cc_final: 0.6560 (pm20) REVERT: E 118 ARG cc_start: 0.7789 (ttm170) cc_final: 0.6815 (mtp85) REVERT: E 121 GLU cc_start: 0.7425 (pp20) cc_final: 0.6824 (pp20) REVERT: E 129 LYS cc_start: 0.8439 (mmtt) cc_final: 0.7920 (mmtt) REVERT: E 135 GLU cc_start: 0.6914 (mm-30) cc_final: 0.6422 (mm-30) REVERT: E 137 GLN cc_start: 0.7823 (pm20) cc_final: 0.6741 (pm20) REVERT: E 146 ARG cc_start: 0.7583 (ptm160) cc_final: 0.7224 (ptm-80) REVERT: E 150 GLN cc_start: 0.7718 (mp10) cc_final: 0.7459 (mp10) REVERT: E 156 LYS cc_start: 0.7849 (ttpp) cc_final: 0.7387 (ttpp) REVERT: E 157 MET cc_start: 0.7969 (ttp) cc_final: 0.7559 (ttp) REVERT: E 158 ILE cc_start: 0.8885 (tt) cc_final: 0.8565 (mm) REVERT: E 175 LYS cc_start: 0.8484 (ptmt) cc_final: 0.7890 (ttpp) REVERT: E 176 VAL cc_start: 0.8360 (m) cc_final: 0.7959 (p) REVERT: E 187 ARG cc_start: 0.7724 (mmm-85) cc_final: 0.6764 (mmt180) REVERT: E 210 LEU cc_start: 0.8336 (mt) cc_final: 0.7911 (mt) REVERT: E 211 GLU cc_start: 0.7499 (pp20) cc_final: 0.6667 (pp20) REVERT: E 212 TYR cc_start: 0.7528 (m-10) cc_final: 0.6859 (m-80) REVERT: E 217 LEU cc_start: 0.7973 (OUTLIER) cc_final: 0.7565 (mp) REVERT: E 233 LYS cc_start: 0.7215 (OUTLIER) cc_final: 0.6876 (pttm) REVERT: E 235 TYR cc_start: 0.6588 (t80) cc_final: 0.6230 (t80) REVERT: E 282 ASN cc_start: 0.7537 (p0) cc_final: 0.7303 (p0) REVERT: E 296 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7210 (tm-30) REVERT: E 309 GLU cc_start: 0.6953 (pm20) cc_final: 0.6691 (mp0) REVERT: F 13 LYS cc_start: 0.8856 (tptt) cc_final: 0.8477 (tptm) REVERT: F 23 ARG cc_start: 0.7931 (mtm110) cc_final: 0.7574 (mtt90) REVERT: F 26 LEU cc_start: 0.7792 (mt) cc_final: 0.7448 (pp) REVERT: F 29 MET cc_start: 0.7001 (mtp) cc_final: 0.6560 (mtp) REVERT: F 95 ARG cc_start: 0.8438 (ptt180) cc_final: 0.8183 (ptp90) REVERT: F 117 LYS cc_start: 0.8496 (tmtt) cc_final: 0.7991 (tmtt) REVERT: F 137 GLN cc_start: 0.8097 (pm20) cc_final: 0.7537 (pm20) REVERT: F 150 GLN cc_start: 0.7296 (mm-40) cc_final: 0.7069 (mm110) REVERT: F 155 LEU cc_start: 0.8632 (mt) cc_final: 0.8196 (mt) REVERT: F 156 LYS cc_start: 0.8647 (ttpp) cc_final: 0.8212 (ttmm) REVERT: F 161 LYS cc_start: 0.8658 (mmmm) cc_final: 0.8349 (mmmm) REVERT: F 165 PRO cc_start: 0.8724 (Cg_endo) cc_final: 0.8418 (Cg_exo) REVERT: F 171 MET cc_start: 0.6911 (mmm) cc_final: 0.6219 (mmm) REVERT: F 175 LYS cc_start: 0.8217 (ptmt) cc_final: 0.7558 (ptmt) REVERT: F 179 GLN cc_start: 0.8451 (mt0) cc_final: 0.7897 (mt0) REVERT: F 191 GLN cc_start: 0.6621 (mp10) cc_final: 0.6135 (mp10) REVERT: F 211 GLU cc_start: 0.7012 (pp20) cc_final: 0.6624 (pp20) REVERT: F 230 LEU cc_start: 0.7900 (tt) cc_final: 0.7650 (tp) REVERT: F 233 LYS cc_start: 0.7990 (mtmm) cc_final: 0.7663 (ptpp) REVERT: F 255 GLU cc_start: 0.8243 (tt0) cc_final: 0.7986 (mt-10) REVERT: F 258 ASP cc_start: 0.7448 (OUTLIER) cc_final: 0.7187 (m-30) REVERT: F 269 PHE cc_start: 0.7075 (t80) cc_final: 0.6556 (t80) REVERT: F 285 LYS cc_start: 0.8169 (tptt) cc_final: 0.7854 (mmmt) REVERT: F 298 MET cc_start: 0.8613 (mtm) cc_final: 0.8385 (mtm) REVERT: G 11 ARG cc_start: 0.7869 (tmm-80) cc_final: 0.7244 (tmm-80) REVERT: G 14 ARG cc_start: 0.8087 (mpp80) cc_final: 0.7852 (mpp-170) REVERT: G 23 ARG cc_start: 0.7950 (mtm110) cc_final: 0.7728 (mtm110) REVERT: G 29 MET cc_start: 0.7661 (mtp) cc_final: 0.7163 (mtp) REVERT: G 60 LYS cc_start: 0.8165 (mmmt) cc_final: 0.7689 (tptp) REVERT: G 61 LYS cc_start: 0.8289 (tppt) cc_final: 0.7281 (tppt) REVERT: G 84 LEU cc_start: 0.6408 (OUTLIER) cc_final: 0.6068 (tt) REVERT: G 95 ARG cc_start: 0.8098 (ptt180) cc_final: 0.7416 (mtm110) REVERT: G 107 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.6788 (mm) REVERT: G 117 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7938 (mmtt) REVERT: G 134 ASP cc_start: 0.6181 (OUTLIER) cc_final: 0.5657 (m-30) REVERT: G 141 GLU cc_start: 0.7102 (tp30) cc_final: 0.6736 (tp30) REVERT: G 150 GLN cc_start: 0.7810 (mm-40) cc_final: 0.7417 (mm-40) REVERT: G 184 LEU cc_start: 0.6673 (OUTLIER) cc_final: 0.6172 (tp) REVERT: G 206 PHE cc_start: 0.7087 (p90) cc_final: 0.6518 (p90) REVERT: G 210 LEU cc_start: 0.8050 (mt) cc_final: 0.6676 (tt) REVERT: G 214 ASP cc_start: 0.7328 (m-30) cc_final: 0.6822 (m-30) REVERT: G 263 THR cc_start: 0.6726 (t) cc_final: 0.6387 (m) REVERT: H 11 ARG cc_start: 0.7573 (tmm-80) cc_final: 0.7127 (tmm-80) REVERT: H 29 MET cc_start: 0.7025 (ptp) cc_final: 0.6763 (ptp) REVERT: H 31 ARG cc_start: 0.8520 (mtm110) cc_final: 0.8208 (mtm180) REVERT: H 60 LYS cc_start: 0.8543 (mmmt) cc_final: 0.7823 (mmmm) REVERT: H 61 LYS cc_start: 0.8269 (tppt) cc_final: 0.7991 (tppp) REVERT: H 101 MET cc_start: 0.4948 (ppp) cc_final: 0.4644 (ppp) REVERT: H 118 ARG cc_start: 0.8078 (ttm170) cc_final: 0.7485 (ttm170) REVERT: H 141 GLU cc_start: 0.5938 (tp30) cc_final: 0.5637 (tp30) REVERT: H 154 TRP cc_start: 0.7920 (t-100) cc_final: 0.7550 (t-100) REVERT: H 190 ILE cc_start: 0.7235 (mt) cc_final: 0.6964 (pt) REVERT: I 39 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7935 (mm-30) REVERT: I 41 GLU cc_start: 0.7574 (mp0) cc_final: 0.7063 (mp0) REVERT: I 60 LYS cc_start: 0.8435 (mmmt) cc_final: 0.8212 (mmmt) REVERT: I 61 LYS cc_start: 0.8113 (tppt) cc_final: 0.7607 (tppt) REVERT: I 87 ASN cc_start: 0.7580 (m-40) cc_final: 0.7131 (m110) REVERT: I 101 MET cc_start: 0.6978 (ppp) cc_final: 0.6391 (ppp) REVERT: I 129 LYS cc_start: 0.8396 (mmtt) cc_final: 0.7713 (mtpp) REVERT: I 133 ILE cc_start: 0.7212 (OUTLIER) cc_final: 0.6846 (tp) REVERT: I 161 LYS cc_start: 0.8367 (mtmm) cc_final: 0.7741 (ttmm) REVERT: I 171 MET cc_start: 0.7432 (mmm) cc_final: 0.7162 (mmm) REVERT: I 247 ASN cc_start: 0.7610 (t0) cc_final: 0.7205 (t0) REVERT: I 258 ASP cc_start: 0.6967 (OUTLIER) cc_final: 0.6569 (m-30) REVERT: I 271 PHE cc_start: 0.7829 (t80) cc_final: 0.7041 (t80) REVERT: I 288 PHE cc_start: 0.6812 (m-80) cc_final: 0.6578 (t80) REVERT: J 23 ARG cc_start: 0.7739 (mtm110) cc_final: 0.7314 (mtt90) REVERT: J 35 LEU cc_start: 0.8285 (tp) cc_final: 0.8026 (tp) REVERT: J 60 LYS cc_start: 0.8444 (mmmt) cc_final: 0.8009 (mmmm) REVERT: J 84 LEU cc_start: 0.8142 (tp) cc_final: 0.7847 (tp) REVERT: J 89 LYS cc_start: 0.8326 (mmmt) cc_final: 0.7790 (ttmm) REVERT: J 109 GLU cc_start: 0.6021 (pm20) cc_final: 0.5273 (pm20) REVERT: J 119 LEU cc_start: 0.8867 (tp) cc_final: 0.8579 (tt) REVERT: J 156 LYS cc_start: 0.8242 (ttpp) cc_final: 0.7670 (ttmm) REVERT: J 158 ILE cc_start: 0.8401 (tp) cc_final: 0.8104 (tt) REVERT: J 161 LYS cc_start: 0.8620 (mtmm) cc_final: 0.7962 (mtmm) REVERT: J 175 LYS cc_start: 0.8283 (ptmt) cc_final: 0.7863 (ptmt) REVERT: J 184 LEU cc_start: 0.7993 (mt) cc_final: 0.7608 (mt) REVERT: J 189 SER cc_start: 0.7359 (OUTLIER) cc_final: 0.6922 (t) REVERT: J 193 GLU cc_start: 0.7260 (tp30) cc_final: 0.6904 (tp30) REVERT: J 207 LYS cc_start: 0.8939 (mptt) cc_final: 0.8550 (mptt) REVERT: J 208 THR cc_start: 0.7958 (OUTLIER) cc_final: 0.6846 (t) REVERT: J 211 GLU cc_start: 0.7615 (pp20) cc_final: 0.6917 (pp20) REVERT: J 217 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7658 (mt) REVERT: J 227 ASN cc_start: 0.7317 (m-40) cc_final: 0.5879 (p0) REVERT: J 232 LYS cc_start: 0.8506 (mmtm) cc_final: 0.8023 (mmtm) REVERT: J 242 MET cc_start: 0.7590 (ttm) cc_final: 0.6856 (ttt) REVERT: J 285 LYS cc_start: 0.7914 (ttpp) cc_final: 0.7393 (ttpp) REVERT: J 288 PHE cc_start: 0.6297 (m-80) cc_final: 0.5439 (t80) REVERT: K 16 PHE cc_start: 0.7570 (t80) cc_final: 0.7072 (t80) REVERT: K 26 LEU cc_start: 0.8847 (mt) cc_final: 0.8520 (mm) REVERT: K 29 MET cc_start: 0.7454 (mtp) cc_final: 0.6798 (mtp) REVERT: K 37 ASP cc_start: 0.7681 (p0) cc_final: 0.7200 (p0) REVERT: K 60 LYS cc_start: 0.8204 (mmmt) cc_final: 0.7756 (mmmt) REVERT: K 62 TYR cc_start: 0.8272 (t80) cc_final: 0.7994 (t80) REVERT: K 86 ASP cc_start: 0.7392 (t70) cc_final: 0.7137 (t70) REVERT: K 87 ASN cc_start: 0.7797 (m110) cc_final: 0.7233 (m-40) REVERT: K 89 LYS cc_start: 0.8539 (mmmt) cc_final: 0.8222 (mmtt) REVERT: K 118 ARG cc_start: 0.7717 (ttm170) cc_final: 0.7003 (ttm170) REVERT: K 121 GLU cc_start: 0.7540 (pp20) cc_final: 0.7153 (pp20) REVERT: K 135 GLU cc_start: 0.6537 (mm-30) cc_final: 0.5790 (tp30) REVERT: K 161 LYS cc_start: 0.9019 (tppp) cc_final: 0.8394 (ttmm) REVERT: K 175 LYS cc_start: 0.8299 (ptmt) cc_final: 0.7859 (ptmm) REVERT: K 179 GLN cc_start: 0.8083 (OUTLIER) cc_final: 0.7656 (mp10) REVERT: K 192 VAL cc_start: 0.8583 (OUTLIER) cc_final: 0.8353 (p) REVERT: K 208 THR cc_start: 0.7659 (p) cc_final: 0.7413 (t) REVERT: K 211 GLU cc_start: 0.7090 (pp20) cc_final: 0.6619 (pp20) REVERT: K 217 LEU cc_start: 0.7537 (OUTLIER) cc_final: 0.7146 (mt) REVERT: K 285 LYS cc_start: 0.8400 (tptt) cc_final: 0.8012 (tptm) REVERT: K 309 GLU cc_start: 0.7942 (pm20) cc_final: 0.7390 (pm20) REVERT: L 29 MET cc_start: 0.7930 (mtp) cc_final: 0.6416 (mtp) REVERT: L 33 ARG cc_start: 0.6934 (ttp-110) cc_final: 0.6360 (ttp-110) REVERT: L 39 GLU cc_start: 0.6390 (mm-30) cc_final: 0.6038 (mp0) REVERT: L 41 GLU cc_start: 0.7615 (tt0) cc_final: 0.7356 (mt-10) REVERT: L 55 LYS cc_start: 0.7921 (mtmm) cc_final: 0.7559 (mtmt) REVERT: L 60 LYS cc_start: 0.8579 (mmmt) cc_final: 0.7735 (mmmt) REVERT: L 62 TYR cc_start: 0.7592 (t80) cc_final: 0.7193 (t80) REVERT: L 65 GLN cc_start: 0.8575 (pt0) cc_final: 0.8222 (pp30) REVERT: L 83 GLU cc_start: 0.6667 (pm20) cc_final: 0.6239 (mp0) REVERT: L 117 LYS cc_start: 0.8147 (tmtt) cc_final: 0.7731 (mmtt) REVERT: L 131 ILE cc_start: 0.7283 (OUTLIER) cc_final: 0.7018 (pt) REVERT: L 132 ILE cc_start: 0.8521 (mt) cc_final: 0.8039 (mp) REVERT: L 135 GLU cc_start: 0.6298 (mm-30) cc_final: 0.5789 (mm-30) REVERT: L 146 ARG cc_start: 0.8192 (ptm160) cc_final: 0.7897 (ptm160) REVERT: L 156 LYS cc_start: 0.8124 (ttpp) cc_final: 0.7665 (ttmm) REVERT: L 157 MET cc_start: 0.7813 (ptt) cc_final: 0.7511 (ptt) REVERT: L 175 LYS cc_start: 0.8518 (ptmt) cc_final: 0.7955 (pptt) REVERT: L 191 GLN cc_start: 0.6716 (mt0) cc_final: 0.6401 (mt0) REVERT: L 212 TYR cc_start: 0.7747 (m-10) cc_final: 0.7263 (m-80) REVERT: L 235 TYR cc_start: 0.7029 (t80) cc_final: 0.6332 (t80) REVERT: L 248 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8212 (pp) REVERT: L 255 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7510 (mt-10) REVERT: L 294 VAL cc_start: 0.8481 (t) cc_final: 0.8242 (p) REVERT: M 14 ARG cc_start: 0.7191 (mtm-85) cc_final: 0.6915 (mtm-85) REVERT: M 28 TYR cc_start: 0.7721 (m-10) cc_final: 0.7152 (m-10) REVERT: M 29 MET cc_start: 0.7039 (mtp) cc_final: 0.5868 (mtp) REVERT: M 60 LYS cc_start: 0.8455 (mmmt) cc_final: 0.7636 (mmmt) REVERT: M 62 TYR cc_start: 0.7952 (t80) cc_final: 0.7428 (t80) REVERT: M 63 LEU cc_start: 0.8289 (pp) cc_final: 0.7963 (pp) REVERT: M 65 GLN cc_start: 0.7972 (OUTLIER) cc_final: 0.7622 (pp30) REVERT: M 82 ILE cc_start: 0.8412 (OUTLIER) cc_final: 0.8126 (mm) REVERT: M 84 LEU cc_start: 0.7821 (mt) cc_final: 0.7441 (mt) REVERT: M 101 MET cc_start: 0.6567 (ppp) cc_final: 0.5986 (ppp) REVERT: M 114 ARG cc_start: 0.8024 (tpt170) cc_final: 0.7161 (tpt170) REVERT: M 135 GLU cc_start: 0.6242 (mm-30) cc_final: 0.5700 (mm-30) REVERT: M 136 PHE cc_start: 0.7449 (t80) cc_final: 0.6796 (t80) REVERT: M 154 TRP cc_start: 0.7587 (t60) cc_final: 0.7190 (t60) REVERT: M 159 LEU cc_start: 0.7862 (tt) cc_final: 0.7645 (pp) REVERT: M 171 MET cc_start: 0.7601 (mmm) cc_final: 0.7308 (mmm) REVERT: M 175 LYS cc_start: 0.8732 (ptmt) cc_final: 0.8334 (ptmt) REVERT: M 178 LEU cc_start: 0.8476 (mp) cc_final: 0.8109 (mm) REVERT: M 212 TYR cc_start: 0.7458 (m-10) cc_final: 0.6957 (m-10) REVERT: M 215 LYS cc_start: 0.8610 (OUTLIER) cc_final: 0.8229 (pttp) REVERT: M 232 LYS cc_start: 0.8036 (tttp) cc_final: 0.7819 (tttp) REVERT: M 235 TYR cc_start: 0.7636 (t80) cc_final: 0.7015 (t80) REVERT: M 245 LEU cc_start: 0.8269 (tp) cc_final: 0.7739 (pp) REVERT: M 271 PHE cc_start: 0.7317 (t80) cc_final: 0.6956 (t80) REVERT: M 274 LYS cc_start: 0.8845 (mttt) cc_final: 0.8371 (mttt) REVERT: M 275 LEU cc_start: 0.8779 (mt) cc_final: 0.8528 (mt) REVERT: M 280 LYS cc_start: 0.8246 (mmtm) cc_final: 0.7855 (mmmm) REVERT: N 95 ARG cc_start: 0.8028 (mtm110) cc_final: 0.7630 (ttm110) REVERT: N 150 GLN cc_start: 0.7663 (pm20) cc_final: 0.6938 (pm20) REVERT: N 212 TYR cc_start: 0.8193 (m-10) cc_final: 0.7864 (m-80) REVERT: N 213 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8537 (tt) REVERT: N 234 LEU cc_start: 0.7523 (mt) cc_final: 0.7253 (mm) REVERT: N 237 PHE cc_start: 0.7148 (t80) cc_final: 0.6680 (t80) REVERT: N 242 MET cc_start: 0.7288 (ppp) cc_final: 0.6923 (tmm) REVERT: N 247 ASN cc_start: 0.8519 (t0) cc_final: 0.7973 (m110) REVERT: N 257 ILE cc_start: 0.8229 (tp) cc_final: 0.7997 (pt) REVERT: N 274 LYS cc_start: 0.8128 (mttt) cc_final: 0.7713 (mtmt) REVERT: N 275 LEU cc_start: 0.7773 (OUTLIER) cc_final: 0.7563 (mt) REVERT: N 300 ARG cc_start: 0.6975 (tpp80) cc_final: 0.6627 (tpp80) outliers start: 156 outliers final: 109 residues processed: 1410 average time/residue: 0.5466 time to fit residues: 1168.7483 Evaluate side-chains 1438 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1298 time to evaluate : 3.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 189 SER Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 59 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 100 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 175 LYS Chi-restraints excluded: chain B residue 217 LEU Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 277 SER Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 114 ARG Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 300 ARG Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 139 LEU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 189 SER Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 265 THR Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 179 GLN Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 217 LEU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 168 ILE Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 45 MET Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 166 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 269 PHE Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 59 ILE Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 275 LEU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 259 optimal weight: 0.7980 chunk 417 optimal weight: 7.9990 chunk 255 optimal weight: 0.8980 chunk 198 optimal weight: 7.9990 chunk 290 optimal weight: 5.9990 chunk 438 optimal weight: 6.9990 chunk 403 optimal weight: 8.9990 chunk 349 optimal weight: 3.9990 chunk 36 optimal weight: 0.9990 chunk 269 optimal weight: 8.9990 chunk 214 optimal weight: 0.0000 overall best weight: 1.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 160 ASN ** J 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6783 moved from start: 0.6146 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 37268 Z= 0.251 Angle : 0.824 18.104 50798 Z= 0.404 Chirality : 0.047 0.272 5678 Planarity : 0.005 0.060 6232 Dihedral : 15.162 89.148 6081 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 21.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.46 % Favored : 91.54 % Rotamer: Outliers : 4.32 % Allowed : 38.01 % Favored : 57.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.13), residues: 4326 helix: -0.08 (0.11), residues: 2170 sheet: -2.00 (0.25), residues: 476 loop : -1.46 (0.16), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 308 HIS 0.013 0.001 HIS G 185 PHE 0.034 0.002 PHE K 271 TYR 0.053 0.002 TYR D 212 ARG 0.015 0.001 ARG F 187 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8652 Ramachandran restraints generated. 4326 Oldfield, 0 Emsley, 4326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1505 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1343 time to evaluate : 4.024 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: A 24 LYS cc_start: 0.8911 (ptmt) cc_final: 0.8191 (pttt) REVERT: A 31 ARG cc_start: 0.7992 (ttt90) cc_final: 0.7704 (ttt90) REVERT: A 60 LYS cc_start: 0.8282 (mmmt) cc_final: 0.7885 (mmmt) REVERT: A 89 LYS cc_start: 0.8201 (mmmt) cc_final: 0.7595 (mmmt) REVERT: A 117 LYS cc_start: 0.8595 (tmtt) cc_final: 0.8296 (tmtt) REVERT: A 136 PHE cc_start: 0.7741 (t80) cc_final: 0.7251 (m-80) REVERT: A 154 TRP cc_start: 0.8311 (t60) cc_final: 0.8004 (t60) REVERT: A 157 MET cc_start: 0.7978 (ttp) cc_final: 0.7686 (ttp) REVERT: A 255 GLU cc_start: 0.6289 (mt-10) cc_final: 0.5848 (mt-10) REVERT: B 17 VAL cc_start: 0.7501 (m) cc_final: 0.7070 (p) REVERT: B 24 LYS cc_start: 0.8511 (tttt) cc_final: 0.8155 (ttpt) REVERT: B 28 TYR cc_start: 0.7932 (m-10) cc_final: 0.7532 (m-10) REVERT: B 31 ARG cc_start: 0.7695 (ttt90) cc_final: 0.7407 (ttt90) REVERT: B 63 LEU cc_start: 0.8396 (mt) cc_final: 0.8086 (mt) REVERT: B 82 ILE cc_start: 0.8514 (mp) cc_final: 0.8204 (mm) REVERT: B 89 LYS cc_start: 0.8531 (mmmt) cc_final: 0.8269 (mmmt) REVERT: B 101 MET cc_start: 0.6385 (pmm) cc_final: 0.5879 (pmm) REVERT: B 109 GLU cc_start: 0.7321 (pm20) cc_final: 0.6855 (pm20) REVERT: B 117 LYS cc_start: 0.8644 (tmtt) cc_final: 0.8320 (tmtt) REVERT: B 123 ILE cc_start: 0.9225 (OUTLIER) cc_final: 0.8912 (tp) REVERT: B 129 LYS cc_start: 0.8200 (ttpp) cc_final: 0.7835 (ttpp) REVERT: B 134 ASP cc_start: 0.6858 (t0) cc_final: 0.6466 (t0) REVERT: B 135 GLU cc_start: 0.6936 (mm-30) cc_final: 0.6270 (mm-30) REVERT: B 157 MET cc_start: 0.7210 (ttp) cc_final: 0.6868 (ttp) REVERT: B 161 LYS cc_start: 0.7872 (mtmm) cc_final: 0.6865 (mtmm) REVERT: B 168 ILE cc_start: 0.7774 (mt) cc_final: 0.7278 (pt) REVERT: B 171 MET cc_start: 0.6945 (mmm) cc_final: 0.6744 (mmm) REVERT: B 185 HIS cc_start: 0.7141 (t70) cc_final: 0.6528 (t70) REVERT: B 210 LEU cc_start: 0.7980 (mt) cc_final: 0.7360 (mt) REVERT: B 241 ASN cc_start: 0.7214 (t0) cc_final: 0.6935 (t0) REVERT: B 251 GLN cc_start: 0.8069 (mm-40) cc_final: 0.7784 (mm-40) REVERT: B 258 ASP cc_start: 0.7094 (OUTLIER) cc_final: 0.6637 (m-30) REVERT: B 271 PHE cc_start: 0.7711 (t80) cc_final: 0.7208 (t80) REVERT: B 308 TRP cc_start: 0.6400 (m100) cc_final: 0.5926 (m100) REVERT: C 8 ARG cc_start: 0.7927 (mtp85) cc_final: 0.7615 (mtt-85) REVERT: C 13 LYS cc_start: 0.8824 (tptt) cc_final: 0.8589 (tptt) REVERT: C 14 ARG cc_start: 0.7172 (mtm110) cc_final: 0.6855 (mtm110) REVERT: C 23 ARG cc_start: 0.7760 (ptt-90) cc_final: 0.7298 (mpp80) REVERT: C 29 MET cc_start: 0.7655 (mtp) cc_final: 0.7360 (mtp) REVERT: C 33 ARG cc_start: 0.7999 (mtp-110) cc_final: 0.7728 (ptm160) REVERT: C 40 SER cc_start: 0.8684 (m) cc_final: 0.8235 (p) REVERT: C 44 CYS cc_start: 0.7523 (m) cc_final: 0.7118 (m) REVERT: C 55 LYS cc_start: 0.7552 (mtmt) cc_final: 0.6569 (ptpp) REVERT: C 61 LYS cc_start: 0.8453 (tppt) cc_final: 0.8073 (tppt) REVERT: C 77 ILE cc_start: 0.8429 (tp) cc_final: 0.8191 (tp) REVERT: C 89 LYS cc_start: 0.8614 (mmmt) cc_final: 0.8345 (mmmt) REVERT: C 95 ARG cc_start: 0.8316 (mtm110) cc_final: 0.7852 (mtm-85) REVERT: C 98 LEU cc_start: 0.8515 (tp) cc_final: 0.8121 (tp) REVERT: C 101 MET cc_start: 0.7312 (ppp) cc_final: 0.6908 (ppp) REVERT: C 117 LYS cc_start: 0.8819 (tmtt) cc_final: 0.8110 (tmtt) REVERT: C 121 GLU cc_start: 0.7871 (pp20) cc_final: 0.7442 (pp20) REVERT: C 123 ILE cc_start: 0.8717 (mm) cc_final: 0.8470 (mm) REVERT: C 128 VAL cc_start: 0.8666 (t) cc_final: 0.8227 (p) REVERT: C 134 ASP cc_start: 0.6696 (m-30) cc_final: 0.6350 (m-30) REVERT: C 135 GLU cc_start: 0.6675 (mm-30) cc_final: 0.6168 (mm-30) REVERT: C 137 GLN cc_start: 0.8450 (pm20) cc_final: 0.7796 (pm20) REVERT: C 166 ILE cc_start: 0.8227 (tp) cc_final: 0.7586 (pt) REVERT: C 199 TYR cc_start: 0.5857 (p90) cc_final: 0.5145 (p90) REVERT: C 241 ASN cc_start: 0.7529 (t0) cc_final: 0.7241 (t0) REVERT: C 250 TYR cc_start: 0.7342 (t80) cc_final: 0.6988 (t80) REVERT: C 251 GLN cc_start: 0.8220 (mm-40) cc_final: 0.7853 (mm-40) REVERT: C 273 SER cc_start: 0.8050 (OUTLIER) cc_final: 0.7619 (p) REVERT: C 274 LYS cc_start: 0.7609 (mttt) cc_final: 0.7191 (mtmt) REVERT: C 279 ASP cc_start: 0.6708 (m-30) cc_final: 0.5534 (m-30) REVERT: D 24 LYS cc_start: 0.8369 (tttt) cc_final: 0.8131 (tttt) REVERT: D 33 ARG cc_start: 0.7392 (ttp-110) cc_final: 0.7180 (ttp-110) REVERT: D 37 ASP cc_start: 0.7152 (p0) cc_final: 0.6727 (p0) REVERT: D 60 LYS cc_start: 0.8196 (mmmt) cc_final: 0.7948 (mmtp) REVERT: D 61 LYS cc_start: 0.8537 (tppt) cc_final: 0.7968 (tppt) REVERT: D 64 ASN cc_start: 0.8556 (t0) cc_final: 0.8178 (t0) REVERT: D 86 ASP cc_start: 0.7500 (t70) cc_final: 0.7153 (t0) REVERT: D 87 ASN cc_start: 0.8468 (m110) cc_final: 0.7899 (m110) REVERT: D 96 GLU cc_start: 0.7692 (tm-30) cc_final: 0.7367 (tm-30) REVERT: D 157 MET cc_start: 0.7482 (ttm) cc_final: 0.7096 (tmm) REVERT: D 161 LYS cc_start: 0.7751 (mtmm) cc_final: 0.7244 (mtmt) REVERT: D 175 LYS cc_start: 0.8457 (ttmt) cc_final: 0.8004 (ttmt) REVERT: D 188 PHE cc_start: 0.7191 (m-80) cc_final: 0.6868 (m-10) REVERT: D 191 GLN cc_start: 0.7175 (mp10) cc_final: 0.6843 (mp10) REVERT: D 193 GLU cc_start: 0.8106 (tp30) cc_final: 0.7558 (mm-30) REVERT: D 206 PHE cc_start: 0.8385 (t80) cc_final: 0.8016 (t80) REVERT: D 213 LEU cc_start: 0.8004 (tt) cc_final: 0.7790 (tt) REVERT: D 225 LEU cc_start: 0.7310 (OUTLIER) cc_final: 0.7087 (tp) REVERT: D 237 PHE cc_start: 0.7327 (t80) cc_final: 0.6921 (t80) REVERT: D 258 ASP cc_start: 0.6994 (OUTLIER) cc_final: 0.6557 (m-30) REVERT: D 271 PHE cc_start: 0.7653 (t80) cc_final: 0.7178 (t80) REVERT: D 274 LYS cc_start: 0.7568 (mttt) cc_final: 0.7281 (mtmm) REVERT: D 275 LEU cc_start: 0.7677 (mt) cc_final: 0.7223 (mt) REVERT: D 296 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6875 (tm-30) REVERT: D 298 MET cc_start: 0.7717 (mmm) cc_final: 0.7224 (mmm) REVERT: E 11 ARG cc_start: 0.7816 (tmm-80) cc_final: 0.7405 (tmm-80) REVERT: E 23 ARG cc_start: 0.7559 (ptt-90) cc_final: 0.7062 (ptt-90) REVERT: E 24 LYS cc_start: 0.8111 (tmtt) cc_final: 0.7822 (tttp) REVERT: E 41 GLU cc_start: 0.7170 (OUTLIER) cc_final: 0.6803 (tp30) REVERT: E 59 ILE cc_start: 0.8285 (mt) cc_final: 0.7980 (mm) REVERT: E 60 LYS cc_start: 0.8316 (mmmt) cc_final: 0.8095 (mmtp) REVERT: E 61 LYS cc_start: 0.8196 (tppt) cc_final: 0.7914 (tppt) REVERT: E 109 GLU cc_start: 0.7378 (pp20) cc_final: 0.6571 (pm20) REVERT: E 118 ARG cc_start: 0.7884 (ttm170) cc_final: 0.6852 (mtp85) REVERT: E 121 GLU cc_start: 0.7491 (pp20) cc_final: 0.6904 (pp20) REVERT: E 129 LYS cc_start: 0.8539 (mmtt) cc_final: 0.8179 (mmtt) REVERT: E 135 GLU cc_start: 0.6949 (mm-30) cc_final: 0.6397 (mm-30) REVERT: E 137 GLN cc_start: 0.7814 (pm20) cc_final: 0.6729 (pm20) REVERT: E 146 ARG cc_start: 0.7715 (ptm160) cc_final: 0.7336 (ptm-80) REVERT: E 156 LYS cc_start: 0.7888 (ttpp) cc_final: 0.7457 (ttpp) REVERT: E 157 MET cc_start: 0.8024 (ttp) cc_final: 0.7761 (ttp) REVERT: E 158 ILE cc_start: 0.8838 (tt) cc_final: 0.8584 (mm) REVERT: E 175 LYS cc_start: 0.8510 (ptmt) cc_final: 0.7912 (ttpp) REVERT: E 176 VAL cc_start: 0.8464 (m) cc_final: 0.8075 (p) REVERT: E 187 ARG cc_start: 0.7602 (mmm-85) cc_final: 0.6779 (mmt180) REVERT: E 210 LEU cc_start: 0.8384 (mt) cc_final: 0.8142 (mt) REVERT: E 211 GLU cc_start: 0.7528 (pp20) cc_final: 0.6739 (pp20) REVERT: E 212 TYR cc_start: 0.7554 (m-10) cc_final: 0.6857 (m-80) REVERT: E 217 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7622 (mp) REVERT: E 233 LYS cc_start: 0.7311 (OUTLIER) cc_final: 0.6967 (pttm) REVERT: E 282 ASN cc_start: 0.7603 (p0) cc_final: 0.7331 (p0) REVERT: E 296 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7293 (tm-30) REVERT: E 309 GLU cc_start: 0.7087 (pm20) cc_final: 0.6762 (mp0) REVERT: F 13 LYS cc_start: 0.8839 (tptt) cc_final: 0.8414 (tttm) REVERT: F 26 LEU cc_start: 0.8025 (mt) cc_final: 0.7655 (pp) REVERT: F 29 MET cc_start: 0.7014 (mtp) cc_final: 0.6572 (mtp) REVERT: F 41 GLU cc_start: 0.7473 (tt0) cc_final: 0.6281 (tt0) REVERT: F 95 ARG cc_start: 0.8468 (ptt180) cc_final: 0.8243 (ptp90) REVERT: F 117 LYS cc_start: 0.8505 (tmtt) cc_final: 0.8070 (tmtt) REVERT: F 137 GLN cc_start: 0.8135 (pm20) cc_final: 0.7596 (pm20) REVERT: F 150 GLN cc_start: 0.7370 (mm-40) cc_final: 0.7045 (mm110) REVERT: F 153 ASN cc_start: 0.8344 (m-40) cc_final: 0.7658 (m110) REVERT: F 155 LEU cc_start: 0.8658 (mt) cc_final: 0.8215 (mt) REVERT: F 156 LYS cc_start: 0.8632 (ttpp) cc_final: 0.8139 (ttmm) REVERT: F 161 LYS cc_start: 0.8663 (mmmm) cc_final: 0.8370 (mmmm) REVERT: F 165 PRO cc_start: 0.8720 (Cg_endo) cc_final: 0.8479 (Cg_exo) REVERT: F 171 MET cc_start: 0.6947 (mmm) cc_final: 0.6244 (mmm) REVERT: F 175 LYS cc_start: 0.8246 (ptmt) cc_final: 0.7608 (ptmt) REVERT: F 179 GLN cc_start: 0.8471 (mt0) cc_final: 0.7922 (mt0) REVERT: F 191 GLN cc_start: 0.6607 (mp10) cc_final: 0.6225 (mp-120) REVERT: F 230 LEU cc_start: 0.7936 (tt) cc_final: 0.7682 (tp) REVERT: F 255 GLU cc_start: 0.8305 (tt0) cc_final: 0.8037 (mt-10) REVERT: F 258 ASP cc_start: 0.7493 (OUTLIER) cc_final: 0.7234 (m-30) REVERT: F 269 PHE cc_start: 0.7088 (t80) cc_final: 0.6559 (t80) REVERT: F 285 LYS cc_start: 0.8236 (tptt) cc_final: 0.7869 (mmmt) REVERT: F 298 MET cc_start: 0.8606 (mtm) cc_final: 0.8177 (mtm) REVERT: G 11 ARG cc_start: 0.7959 (tmm-80) cc_final: 0.7402 (tmm-80) REVERT: G 29 MET cc_start: 0.7725 (mtp) cc_final: 0.7207 (mtp) REVERT: G 60 LYS cc_start: 0.8223 (mmmt) cc_final: 0.7793 (tptp) REVERT: G 61 LYS cc_start: 0.8301 (tppt) cc_final: 0.7344 (tppt) REVERT: G 80 LEU cc_start: 0.7703 (tp) cc_final: 0.7317 (tp) REVERT: G 107 LEU cc_start: 0.7791 (OUTLIER) cc_final: 0.6724 (mm) REVERT: G 117 LYS cc_start: 0.8318 (OUTLIER) cc_final: 0.7956 (mmtt) REVERT: G 134 ASP cc_start: 0.6251 (OUTLIER) cc_final: 0.5729 (m-30) REVERT: G 141 GLU cc_start: 0.7149 (tp30) cc_final: 0.6760 (tp30) REVERT: G 150 GLN cc_start: 0.7449 (mm-40) cc_final: 0.6953 (mm-40) REVERT: G 153 ASN cc_start: 0.7148 (m-40) cc_final: 0.6733 (m110) REVERT: G 184 LEU cc_start: 0.6352 (OUTLIER) cc_final: 0.5887 (tp) REVERT: G 206 PHE cc_start: 0.7516 (p90) cc_final: 0.6970 (p90) REVERT: G 210 LEU cc_start: 0.8027 (mt) cc_final: 0.6688 (tt) REVERT: G 214 ASP cc_start: 0.7384 (m-30) cc_final: 0.6942 (m-30) REVERT: G 233 LYS cc_start: 0.7436 (pttm) cc_final: 0.7184 (pttm) REVERT: G 243 ARG cc_start: 0.6554 (ttm170) cc_final: 0.6053 (ttm170) REVERT: G 263 THR cc_start: 0.6633 (t) cc_final: 0.6251 (m) REVERT: H 11 ARG cc_start: 0.7582 (tmm-80) cc_final: 0.7152 (tmm-80) REVERT: H 29 MET cc_start: 0.7080 (ptp) cc_final: 0.6803 (ptp) REVERT: H 60 LYS cc_start: 0.8576 (mmmt) cc_final: 0.7851 (mmmm) REVERT: H 61 LYS cc_start: 0.8274 (tppt) cc_final: 0.8006 (tppp) REVERT: H 101 MET cc_start: 0.5168 (ppp) cc_final: 0.4818 (ppp) REVERT: H 118 ARG cc_start: 0.8009 (ttm170) cc_final: 0.7435 (ttm170) REVERT: H 141 GLU cc_start: 0.6185 (tp30) cc_final: 0.5846 (tp30) REVERT: H 154 TRP cc_start: 0.8013 (t-100) cc_final: 0.7591 (t-100) REVERT: H 158 ILE cc_start: 0.7933 (OUTLIER) cc_final: 0.7713 (pp) REVERT: H 184 LEU cc_start: 0.7952 (mt) cc_final: 0.7722 (mt) REVERT: H 190 ILE cc_start: 0.7283 (mt) cc_final: 0.7054 (pt) REVERT: I 29 MET cc_start: 0.7605 (mtp) cc_final: 0.6810 (mtp) REVERT: I 39 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7717 (mm-30) REVERT: I 41 GLU cc_start: 0.7646 (mp0) cc_final: 0.7130 (mp0) REVERT: I 46 MET cc_start: 0.5850 (tpt) cc_final: 0.5400 (tpt) REVERT: I 59 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8135 (tt) REVERT: I 60 LYS cc_start: 0.8557 (mmmt) cc_final: 0.8177 (mmmt) REVERT: I 61 LYS cc_start: 0.8136 (tppt) cc_final: 0.7638 (tppt) REVERT: I 84 LEU cc_start: 0.6386 (mt) cc_final: 0.6046 (mt) REVERT: I 87 ASN cc_start: 0.7636 (m-40) cc_final: 0.7181 (m110) REVERT: I 101 MET cc_start: 0.7119 (ppp) cc_final: 0.6558 (ppp) REVERT: I 129 LYS cc_start: 0.8416 (mmtt) cc_final: 0.7726 (mtpp) REVERT: I 161 LYS cc_start: 0.8337 (mtmm) cc_final: 0.7765 (ttmm) REVERT: I 171 MET cc_start: 0.7281 (mmm) cc_final: 0.7025 (mmm) REVERT: I 179 GLN cc_start: 0.8634 (mt0) cc_final: 0.8342 (mt0) REVERT: I 247 ASN cc_start: 0.7640 (t0) cc_final: 0.7233 (t0) REVERT: I 258 ASP cc_start: 0.6997 (OUTLIER) cc_final: 0.6607 (m-30) REVERT: I 271 PHE cc_start: 0.7872 (t80) cc_final: 0.7086 (t80) REVERT: I 288 PHE cc_start: 0.6896 (m-80) cc_final: 0.6632 (t80) REVERT: J 23 ARG cc_start: 0.7780 (mtm110) cc_final: 0.7273 (mtt90) REVERT: J 35 LEU cc_start: 0.8344 (tp) cc_final: 0.8056 (tp) REVERT: J 60 LYS cc_start: 0.8501 (mmmt) cc_final: 0.8043 (mmmm) REVERT: J 84 LEU cc_start: 0.8146 (tp) cc_final: 0.7905 (tp) REVERT: J 87 ASN cc_start: 0.7936 (m-40) cc_final: 0.7696 (m110) REVERT: J 89 LYS cc_start: 0.8350 (mmmt) cc_final: 0.7781 (ttmm) REVERT: J 114 ARG cc_start: 0.7594 (mtm-85) cc_final: 0.7133 (mtm-85) REVERT: J 118 ARG cc_start: 0.8013 (ttm170) cc_final: 0.7660 (ttm170) REVERT: J 156 LYS cc_start: 0.8281 (ttpp) cc_final: 0.7799 (ttmm) REVERT: J 158 ILE cc_start: 0.8426 (tp) cc_final: 0.8151 (tt) REVERT: J 161 LYS cc_start: 0.8644 (mtmm) cc_final: 0.7995 (mtmm) REVERT: J 175 LYS cc_start: 0.8261 (ptmt) cc_final: 0.7835 (ptmt) REVERT: J 184 LEU cc_start: 0.8026 (mt) cc_final: 0.7635 (mt) REVERT: J 189 SER cc_start: 0.7329 (m) cc_final: 0.7035 (p) REVERT: J 193 GLU cc_start: 0.7311 (tp30) cc_final: 0.6989 (tp30) REVERT: J 207 LYS cc_start: 0.8912 (mptt) cc_final: 0.8650 (mptt) REVERT: J 208 THR cc_start: 0.7959 (OUTLIER) cc_final: 0.7559 (t) REVERT: J 211 GLU cc_start: 0.7658 (pp20) cc_final: 0.7429 (pp20) REVERT: J 217 LEU cc_start: 0.7966 (OUTLIER) cc_final: 0.7663 (mt) REVERT: J 227 ASN cc_start: 0.7321 (m-40) cc_final: 0.5944 (p0) REVERT: J 232 LYS cc_start: 0.8610 (mmtm) cc_final: 0.8205 (mmtm) REVERT: J 242 MET cc_start: 0.7616 (ttm) cc_final: 0.6840 (ttt) REVERT: J 288 PHE cc_start: 0.6450 (m-80) cc_final: 0.5718 (t80) REVERT: K 26 LEU cc_start: 0.8865 (mt) cc_final: 0.8378 (mp) REVERT: K 29 MET cc_start: 0.7466 (mtp) cc_final: 0.6876 (mtp) REVERT: K 30 ASP cc_start: 0.7481 (m-30) cc_final: 0.7141 (m-30) REVERT: K 33 ARG cc_start: 0.8319 (ptm-80) cc_final: 0.7738 (ttp80) REVERT: K 37 ASP cc_start: 0.7690 (p0) cc_final: 0.7248 (p0) REVERT: K 60 LYS cc_start: 0.8212 (mmmt) cc_final: 0.7767 (mmmt) REVERT: K 62 TYR cc_start: 0.8292 (t80) cc_final: 0.8019 (t80) REVERT: K 86 ASP cc_start: 0.7210 (t70) cc_final: 0.6838 (t70) REVERT: K 87 ASN cc_start: 0.7819 (m110) cc_final: 0.7320 (m-40) REVERT: K 118 ARG cc_start: 0.7730 (ttm170) cc_final: 0.7067 (mtm180) REVERT: K 135 GLU cc_start: 0.6617 (mm-30) cc_final: 0.5856 (tp30) REVERT: K 161 LYS cc_start: 0.9033 (tppp) cc_final: 0.8384 (ttmm) REVERT: K 171 MET cc_start: 0.7363 (mmm) cc_final: 0.7073 (tmm) REVERT: K 175 LYS cc_start: 0.8313 (ptmt) cc_final: 0.7825 (ptmm) REVERT: K 179 GLN cc_start: 0.8110 (mp10) cc_final: 0.7810 (mp10) REVERT: K 192 VAL cc_start: 0.8597 (OUTLIER) cc_final: 0.8356 (p) REVERT: K 208 THR cc_start: 0.7866 (p) cc_final: 0.7620 (t) REVERT: K 217 LEU cc_start: 0.7492 (mt) cc_final: 0.7081 (mt) REVERT: K 274 LYS cc_start: 0.7724 (mttt) cc_final: 0.7414 (mttt) REVERT: K 282 ASN cc_start: 0.7877 (p0) cc_final: 0.7597 (p0) REVERT: K 285 LYS cc_start: 0.8466 (tptt) cc_final: 0.8104 (tptm) REVERT: K 309 GLU cc_start: 0.7959 (pm20) cc_final: 0.7481 (pm20) REVERT: L 8 ARG cc_start: 0.7651 (tpt170) cc_final: 0.7329 (tpt-90) REVERT: L 23 ARG cc_start: 0.7630 (mtm110) cc_final: 0.7414 (mtm110) REVERT: L 29 MET cc_start: 0.7960 (mtp) cc_final: 0.6514 (mtp) REVERT: L 33 ARG cc_start: 0.6944 (ttp-110) cc_final: 0.6374 (ttp-110) REVERT: L 41 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7216 (mt-10) REVERT: L 60 LYS cc_start: 0.8784 (mmmt) cc_final: 0.7934 (mmmt) REVERT: L 62 TYR cc_start: 0.7615 (t80) cc_final: 0.7201 (t80) REVERT: L 65 GLN cc_start: 0.8598 (pt0) cc_final: 0.8251 (pp30) REVERT: L 83 GLU cc_start: 0.6682 (pm20) cc_final: 0.6255 (mp0) REVERT: L 98 LEU cc_start: 0.8313 (OUTLIER) cc_final: 0.7932 (mm) REVERT: L 117 LYS cc_start: 0.8159 (tmtt) cc_final: 0.7759 (mmtt) REVERT: L 131 ILE cc_start: 0.7339 (OUTLIER) cc_final: 0.7065 (pt) REVERT: L 132 ILE cc_start: 0.8318 (mt) cc_final: 0.7814 (mp) REVERT: L 156 LYS cc_start: 0.8233 (ttpp) cc_final: 0.7787 (ttmm) REVERT: L 169 PHE cc_start: 0.7174 (m-80) cc_final: 0.6586 (m-80) REVERT: L 191 GLN cc_start: 0.6869 (mt0) cc_final: 0.6546 (mt0) REVERT: L 193 GLU cc_start: 0.7364 (tp30) cc_final: 0.6986 (tp30) REVERT: L 212 TYR cc_start: 0.7765 (m-10) cc_final: 0.7273 (m-80) REVERT: L 235 TYR cc_start: 0.7281 (t80) cc_final: 0.6442 (t80) REVERT: L 248 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.8210 (pp) REVERT: L 280 LYS cc_start: 0.8412 (mmmm) cc_final: 0.8119 (mmmm) REVERT: M 28 TYR cc_start: 0.7756 (m-10) cc_final: 0.7165 (m-10) REVERT: M 29 MET cc_start: 0.7115 (mtp) cc_final: 0.6162 (mtp) REVERT: M 55 LYS cc_start: 0.7878 (mttp) cc_final: 0.7519 (mtmm) REVERT: M 60 LYS cc_start: 0.8466 (mmmt) cc_final: 0.7658 (mmmt) REVERT: M 61 LYS cc_start: 0.8487 (tppt) cc_final: 0.7853 (tppt) REVERT: M 62 TYR cc_start: 0.7973 (t80) cc_final: 0.7646 (t80) REVERT: M 63 LEU cc_start: 0.8343 (pp) cc_final: 0.8072 (pp) REVERT: M 65 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7595 (pp30) REVERT: M 82 ILE cc_start: 0.8422 (OUTLIER) cc_final: 0.8111 (mm) REVERT: M 84 LEU cc_start: 0.7861 (mt) cc_final: 0.7464 (mt) REVERT: M 100 GLU cc_start: 0.8298 (tm-30) cc_final: 0.8023 (tm-30) REVERT: M 101 MET cc_start: 0.6786 (ppp) cc_final: 0.6027 (ppp) REVERT: M 114 ARG cc_start: 0.8088 (tpt170) cc_final: 0.7282 (tpt170) REVERT: M 118 ARG cc_start: 0.8256 (ttp-170) cc_final: 0.7746 (ttm170) REVERT: M 121 GLU cc_start: 0.8175 (pp20) cc_final: 0.7342 (tm-30) REVERT: M 136 PHE cc_start: 0.7461 (t80) cc_final: 0.6785 (t80) REVERT: M 154 TRP cc_start: 0.7630 (t60) cc_final: 0.7221 (t60) REVERT: M 171 MET cc_start: 0.7636 (mmm) cc_final: 0.7267 (mmm) REVERT: M 175 LYS cc_start: 0.8730 (ptmt) cc_final: 0.8346 (ptmt) REVERT: M 178 LEU cc_start: 0.8542 (mp) cc_final: 0.8201 (mm) REVERT: M 195 ARG cc_start: 0.7987 (ptm160) cc_final: 0.7688 (ttp80) REVERT: M 212 TYR cc_start: 0.7486 (m-10) cc_final: 0.7036 (m-80) REVERT: M 215 LYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8236 (pttp) REVERT: M 232 LYS cc_start: 0.8070 (tttp) cc_final: 0.7822 (tttp) REVERT: M 245 LEU cc_start: 0.8272 (tp) cc_final: 0.7814 (pp) REVERT: M 246 ARG cc_start: 0.7983 (tpt-90) cc_final: 0.6986 (tpt90) REVERT: M 271 PHE cc_start: 0.7318 (t80) cc_final: 0.7025 (t80) REVERT: M 274 LYS cc_start: 0.8845 (mttt) cc_final: 0.8503 (mttt) REVERT: M 280 LYS cc_start: 0.8253 (mmtm) cc_final: 0.7915 (mmmm) REVERT: M 284 TRP cc_start: 0.6749 (t60) cc_final: 0.6032 (t60) REVERT: M 286 ASN cc_start: 0.4416 (OUTLIER) cc_final: 0.3999 (p0) REVERT: N 150 GLN cc_start: 0.7650 (pm20) cc_final: 0.6921 (pm20) REVERT: N 212 TYR cc_start: 0.8234 (m-10) cc_final: 0.7913 (m-80) REVERT: N 213 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8621 (tt) REVERT: N 242 MET cc_start: 0.7370 (ppp) cc_final: 0.7014 (tmm) REVERT: N 247 ASN cc_start: 0.8605 (t0) cc_final: 0.8086 (m110) REVERT: N 257 ILE cc_start: 0.8293 (tp) cc_final: 0.8071 (pt) REVERT: N 274 LYS cc_start: 0.7973 (mttt) cc_final: 0.7592 (mtmt) REVERT: N 280 LYS cc_start: 0.8551 (mmmm) cc_final: 0.8293 (mmmm) REVERT: N 300 ARG cc_start: 0.6957 (tpp80) cc_final: 0.6634 (tpp80) outliers start: 162 outliers final: 113 residues processed: 1430 average time/residue: 0.5653 time to fit residues: 1227.0217 Evaluate side-chains 1470 residues out of total 3752 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1328 time to evaluate : 3.937 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 LEU Chi-restraints excluded: chain A residue 262 GLU Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 175 LYS Chi-restraints excluded: chain B residue 225 LEU Chi-restraints excluded: chain B residue 233 LYS Chi-restraints excluded: chain B residue 258 ASP Chi-restraints excluded: chain B residue 262 GLU Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 289 GLU Chi-restraints excluded: chain C residue 18 SER Chi-restraints excluded: chain C residue 82 ILE Chi-restraints excluded: chain C residue 99 VAL Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 110 THR Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 259 ASN Chi-restraints excluded: chain C residue 262 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain D residue 19 THR Chi-restraints excluded: chain D residue 29 MET Chi-restraints excluded: chain D residue 39 GLU Chi-restraints excluded: chain D residue 40 SER Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 148 LEU Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 258 ASP Chi-restraints excluded: chain D residue 262 GLU Chi-restraints excluded: chain D residue 296 GLU Chi-restraints excluded: chain E residue 18 SER Chi-restraints excluded: chain E residue 19 THR Chi-restraints excluded: chain E residue 34 ASP Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 41 GLU Chi-restraints excluded: chain E residue 53 VAL Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 114 ARG Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 208 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 233 LYS Chi-restraints excluded: chain E residue 258 ASP Chi-restraints excluded: chain E residue 262 GLU Chi-restraints excluded: chain E residue 263 THR Chi-restraints excluded: chain E residue 275 LEU Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain F residue 19 THR Chi-restraints excluded: chain F residue 91 VAL Chi-restraints excluded: chain F residue 123 ILE Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 258 ASP Chi-restraints excluded: chain F residue 262 GLU Chi-restraints excluded: chain F residue 265 THR Chi-restraints excluded: chain F residue 311 TYR Chi-restraints excluded: chain G residue 82 ILE Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 107 LEU Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 117 LYS Chi-restraints excluded: chain G residue 132 ILE Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain G residue 181 ASN Chi-restraints excluded: chain G residue 184 LEU Chi-restraints excluded: chain G residue 195 ARG Chi-restraints excluded: chain G residue 208 THR Chi-restraints excluded: chain G residue 262 GLU Chi-restraints excluded: chain H residue 39 GLU Chi-restraints excluded: chain H residue 47 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 ASP Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 158 ILE Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 262 GLU Chi-restraints excluded: chain I residue 9 ILE Chi-restraints excluded: chain I residue 59 ILE Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 100 GLU Chi-restraints excluded: chain I residue 133 ILE Chi-restraints excluded: chain I residue 139 LEU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain I residue 153 ASN Chi-restraints excluded: chain I residue 220 GLU Chi-restraints excluded: chain I residue 258 ASP Chi-restraints excluded: chain I residue 262 GLU Chi-restraints excluded: chain J residue 24 LYS Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 142 GLU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 208 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain J residue 258 ASP Chi-restraints excluded: chain J residue 262 GLU Chi-restraints excluded: chain J residue 265 THR Chi-restraints excluded: chain J residue 269 PHE Chi-restraints excluded: chain J residue 273 SER Chi-restraints excluded: chain J residue 297 ASP Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 45 MET Chi-restraints excluded: chain K residue 95 ARG Chi-restraints excluded: chain K residue 116 THR Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 269 PHE Chi-restraints excluded: chain L residue 41 GLU Chi-restraints excluded: chain L residue 45 MET Chi-restraints excluded: chain L residue 98 LEU Chi-restraints excluded: chain L residue 123 ILE Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain L residue 248 LEU Chi-restraints excluded: chain L residue 279 ASP Chi-restraints excluded: chain L residue 295 THR Chi-restraints excluded: chain M residue 65 GLN Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 149 THR Chi-restraints excluded: chain M residue 166 ILE Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 215 LYS Chi-restraints excluded: chain M residue 262 GLU Chi-restraints excluded: chain M residue 263 THR Chi-restraints excluded: chain M residue 269 PHE Chi-restraints excluded: chain M residue 286 ASN Chi-restraints excluded: chain N residue 53 VAL Chi-restraints excluded: chain N residue 56 THR Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 100 GLU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 132 ILE Chi-restraints excluded: chain N residue 173 TYR Chi-restraints excluded: chain N residue 211 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 262 GLU Chi-restraints excluded: chain N residue 314 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 440 random chunks: chunk 277 optimal weight: 0.0470 chunk 371 optimal weight: 0.6980 chunk 106 optimal weight: 0.3980 chunk 321 optimal weight: 0.8980 chunk 51 optimal weight: 0.7980 chunk 97 optimal weight: 7.9990 chunk 349 optimal weight: 4.9990 chunk 146 optimal weight: 0.9980 chunk 359 optimal weight: 1.9990 chunk 44 optimal weight: 0.0570 chunk 64 optimal weight: 0.8980 overall best weight: 0.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS ** H 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS J 150 GLN ** J 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4339 r_free = 0.4339 target = 0.171218 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.137914 restraints weight = 70604.198| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3969 r_free = 0.3969 target = 0.142541 restraints weight = 38881.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.145649 restraints weight = 25040.608| |-----------------------------------------------------------------------------| r_work (final): 0.3998 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6730 moved from start: 0.6246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 37268 Z= 0.213 Angle : 0.821 21.096 50798 Z= 0.398 Chirality : 0.046 0.275 5678 Planarity : 0.005 0.057 6232 Dihedral : 15.048 85.689 6074 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 19.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.05 % Favored : 92.95 % Rotamer: Outliers : 3.81 % Allowed : 38.78 % Favored : 57.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.45 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.13), residues: 4326 helix: 0.02 (0.11), residues: 2142 sheet: -1.97 (0.25), residues: 476 loop : -1.47 (0.16), residues: 1708 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP G 284 HIS 0.013 0.001 HIS N 185 PHE 0.034 0.002 PHE K 271 TYR 0.053 0.002 TYR D 212 ARG 0.015 0.001 ARG G 23 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16318.62 seconds wall clock time: 287 minutes 33.65 seconds (17253.65 seconds total)