Starting phenix.real_space_refine on Tue Mar 19 12:34:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7l1s_23117/03_2024/7l1s_23117_updated.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.047 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: 6 Type Number sf(0) Gaussians P 16 5.49 5 Mg 5 5.21 5 S 78 5.16 5 C 15225 2.51 5 N 4209 2.21 5 O 4643 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 27": "OD1" <-> "OD2" Residue "A ASP 45": "OD1" <-> "OD2" Residue "A GLU 68": "OE1" <-> "OE2" Residue "A GLU 84": "OE1" <-> "OE2" Residue "A ASP 86": "OD1" <-> "OD2" Residue "A GLU 130": "OE1" <-> "OE2" Residue "A ARG 140": "NH1" <-> "NH2" Residue "A ASP 181": "OD1" <-> "OD2" Residue "A ARG 206": "NH1" <-> "NH2" Residue "A TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 271": "NH1" <-> "NH2" Residue "A GLU 299": "OE1" <-> "OE2" Residue "A GLU 320": "OE1" <-> "OE2" Residue "A ASP 325": "OD1" <-> "OD2" Residue "A ASP 339": "OD1" <-> "OD2" Residue "A ASP 347": "OD1" <-> "OD2" Residue "A PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 365": "NH1" <-> "NH2" Residue "A GLU 393": "OE1" <-> "OE2" Residue "A PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 403": "OD1" <-> "OD2" Residue "A ARG 412": "NH1" <-> "NH2" Residue "A TYR 438": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 442": "NH1" <-> "NH2" Residue "A ASP 447": "OD1" <-> "OD2" Residue "A ASP 452": "OD1" <-> "OD2" Residue "A ARG 454": "NH1" <-> "NH2" Residue "A PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 484": "OE1" <-> "OE2" Residue "A ASP 485": "OD1" <-> "OD2" Residue "A ASP 486": "OD1" <-> "OD2" Residue "B ASP 27": "OD1" <-> "OD2" Residue "B ASP 45": "OD1" <-> "OD2" Residue "B GLU 68": "OE1" <-> "OE2" Residue "B GLU 84": "OE1" <-> "OE2" Residue "B ASP 86": "OD1" <-> "OD2" Residue "B GLU 87": "OE1" <-> "OE2" Residue "B GLU 130": "OE1" <-> "OE2" Residue "B ARG 140": "NH1" <-> "NH2" Residue "B ASP 181": "OD1" <-> "OD2" Residue "B ARG 206": "NH1" <-> "NH2" Residue "B TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 271": "NH1" <-> "NH2" Residue "B GLU 299": "OE1" <-> "OE2" Residue "B GLU 320": "OE1" <-> "OE2" Residue "B ASP 339": "OD1" <-> "OD2" Residue "B ASP 347": "OD1" <-> "OD2" Residue "B ARG 365": "NH1" <-> "NH2" Residue "B GLU 393": "OE1" <-> "OE2" Residue "B ASP 401": "OD1" <-> "OD2" Residue "B ASP 403": "OD1" <-> "OD2" Residue "B ARG 412": "NH1" <-> "NH2" Residue "B TYR 438": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 442": "NH1" <-> "NH2" Residue "B PHE 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 447": "OD1" <-> "OD2" Residue "B ASP 452": "OD1" <-> "OD2" Residue "B ARG 454": "NH1" <-> "NH2" Residue "B PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 484": "OE1" <-> "OE2" Residue "B ASP 485": "OD1" <-> "OD2" Residue "B ASP 486": "OD1" <-> "OD2" Residue "C ASP 27": "OD1" <-> "OD2" Residue "C ASP 45": "OD1" <-> "OD2" Residue "C GLU 68": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" Residue "C ASP 86": "OD1" <-> "OD2" Residue "C GLU 130": "OE1" <-> "OE2" Residue "C ARG 140": "NH1" <-> "NH2" Residue "C ASP 181": "OD1" <-> "OD2" Residue "C TYR 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 206": "NH1" <-> "NH2" Residue "C TYR 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 236": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 271": "NH1" <-> "NH2" Residue "C GLU 299": "OE1" <-> "OE2" Residue "C GLU 320": "OE1" <-> "OE2" Residue "C ASP 339": "OD1" <-> "OD2" Residue "C ASP 347": "OD1" <-> "OD2" Residue "C ARG 365": "NH1" <-> "NH2" Residue "C GLU 393": "OE1" <-> "OE2" Residue "C PHE 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 403": "OD1" <-> "OD2" Residue "C ARG 412": "NH1" <-> "NH2" Residue "C TYR 438": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 442": "NH1" <-> "NH2" Residue "C PHE 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 447": "OD1" <-> "OD2" Residue "C ASP 452": "OD1" <-> "OD2" Residue "C ARG 454": "NH1" <-> "NH2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 484": "OE1" <-> "OE2" Residue "C ASP 485": "OD1" <-> "OD2" Residue "C ASP 486": "OD1" <-> "OD2" Residue "D ARG 5": "NH1" <-> "NH2" Residue "D ASP 15": "OD1" <-> "OD2" Residue "D ARG 37": "NH1" <-> "NH2" Residue "D ASP 43": "OD1" <-> "OD2" Residue "D ASP 68": "OD1" <-> "OD2" Residue "D GLU 101": "OE1" <-> "OE2" Residue "D ASP 108": "OD1" <-> "OD2" Residue "D ASP 112": "OD1" <-> "OD2" Residue "D PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 126": "OE1" <-> "OE2" Residue "D GLU 127": "OE1" <-> "OE2" Residue "D GLU 131": "OE1" <-> "OE2" Residue "D PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 178": "OE1" <-> "OE2" Residue "D PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 190": "OD1" <-> "OD2" Residue "D ARG 191": "NH1" <-> "NH2" Residue "D ARG 193": "NH1" <-> "NH2" Residue "D ASP 204": "OD1" <-> "OD2" Residue "D PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 263": "OE1" <-> "OE2" Residue "D GLU 290": "OE1" <-> "OE2" Residue "D ASP 315": "OD1" <-> "OD2" Residue "D GLU 332": "OE1" <-> "OE2" Residue "D ARG 333": "NH1" <-> "NH2" Residue "D ASP 345": "OD1" <-> "OD2" Residue "D GLU 357": "OE1" <-> "OE2" Residue "D GLU 361": "OE1" <-> "OE2" Residue "D GLU 362": "OE1" <-> "OE2" Residue "D TYR 364": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 382": "OD1" <-> "OD2" Residue "D ASP 390": "OD1" <-> "OD2" Residue "D GLU 391": "OE1" <-> "OE2" Residue "D PHE 408": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 418": "OE1" <-> "OE2" Residue "D TYR 427": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 432": "OE1" <-> "OE2" Residue "D ARG 435": "NH1" <-> "NH2" Residue "D GLU 439": "OE1" <-> "OE2" Residue "D GLU 450": "OE1" <-> "OE2" Residue "D PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 454": "NH1" <-> "NH2" Residue "D GLU 460": "OE1" <-> "OE2" Residue "D GLU 461": "OE1" <-> "OE2" Residue "E ARG 3": "NH1" <-> "NH2" Residue "E ASP 15": "OD1" <-> "OD2" Residue "E PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 43": "OD1" <-> "OD2" Residue "E ARG 72": "NH1" <-> "NH2" Residue "E GLU 89": "OE1" <-> "OE2" Residue "E GLU 106": "OE1" <-> "OE2" Residue "E ASP 108": "OD1" <-> "OD2" Residue "E ASP 112": "OD1" <-> "OD2" Residue "E ARG 114": "NH1" <-> "NH2" Residue "E PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 127": "OE1" <-> "OE2" Residue "E GLU 133": "OE1" <-> "OE2" Residue "E PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 190": "OD1" <-> "OD2" Residue "E ASP 197": "OD1" <-> "OD2" Residue "E GLU 220": "OE1" <-> "OE2" Residue "E ARG 240": "NH1" <-> "NH2" Residue "E ASP 252": "OD1" <-> "OD2" Residue "E PHE 255": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 263": "OE1" <-> "OE2" Residue "E GLU 284": "OE1" <-> "OE2" Residue "E TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 326": "OD1" <-> "OD2" Residue "E GLU 361": "OE1" <-> "OE2" Residue "E GLU 391": "OE1" <-> "OE2" Residue "E ARG 402": "NH1" <-> "NH2" Residue "E ARG 404": "NH1" <-> "NH2" Residue "E GLU 418": "OE1" <-> "OE2" Residue "E TYR 427": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 450": "OE1" <-> "OE2" Residue "E ASP 451": "OD1" <-> "OD2" Residue "E PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 5": "NH1" <-> "NH2" Residue "F PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 37": "NH1" <-> "NH2" Residue "F ASP 57": "OD1" <-> "OD2" Residue "F GLU 89": "OE1" <-> "OE2" Residue "F ARG 120": "NH1" <-> "NH2" Residue "F PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 191": "NH1" <-> "NH2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F ASP 197": "OD1" <-> "OD2" Residue "F GLU 220": "OE1" <-> "OE2" Residue "F ARG 240": "NH1" <-> "NH2" Residue "F GLU 242": "OE1" <-> "OE2" Residue "F PHE 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 252": "OD1" <-> "OD2" Residue "F GLU 263": "OE1" <-> "OE2" Residue "F TYR 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 311": "OD1" <-> "OD2" Residue "F ASP 315": "OD1" <-> "OD2" Residue "F GLU 332": "OE1" <-> "OE2" Residue "F ARG 352": "NH1" <-> "NH2" Residue "F GLU 362": "OE1" <-> "OE2" Residue "F GLU 379": "OE1" <-> "OE2" Residue "F ASP 390": "OD1" <-> "OD2" Residue "F ASP 394": "OD1" <-> "OD2" Residue "F ARG 402": "NH1" <-> "NH2" Residue "F ARG 404": "NH1" <-> "NH2" Residue "F TYR 427": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 461": "OE1" <-> "OE2" Residue "F GLU 464": "OE1" <-> "OE2" Residue "G ARG 8": "NH1" <-> "NH2" Residue "G ASP 9": "OD1" <-> "OD2" Residue "G ARG 37": "NH1" <-> "NH2" Residue "G TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 50": "OE1" <-> "OE2" Residue "G GLU 54": "OE1" <-> "OE2" Residue "G ASP 87": "OD1" <-> "OD2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 109": "NH1" <-> "NH2" Residue "G GLU 115": "OE1" <-> "OE2" Residue "G TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 130": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "G ASP 139": "OD1" <-> "OD2" Residue "G PHE 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 154": "OE1" <-> "OE2" Residue "G ASP 169": "OD1" <-> "OD2" Residue "G TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 185": "OE1" <-> "OE2" Residue "G GLU 225": "OE1" <-> "OE2" Residue "G GLU 276": "OE1" <-> "OE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 24176 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 3636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 474, 3636 Classifications: {'peptide': 474} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 451} Chain: "B" Number of atoms: 3643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3643 Classifications: {'peptide': 475} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 452} Chain: "C" Number of atoms: 3649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3649 Classifications: {'peptide': 476} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 453} Chain: "D" Number of atoms: 3621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 470, 3621 Classifications: {'peptide': 470} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 446} Chain: "E" Number of atoms: 3622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 470, 3622 Classifications: {'peptide': 470} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 446} Chain: "F" Number of atoms: 3629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 471, 3629 Classifications: {'peptide': 471} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 447} Chain: "G" Number of atoms: 2211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 2211 Classifications: {'peptide': 282} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 271} Chain: "A" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 37 Unusual residues: {' MG': 1, 'ATP': 1, 'PO4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 11.98, per 1000 atoms: 0.50 Number of scatterers: 24176 At special positions: 0 Unit cell: (149.52, 121.8, 128.52, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 78 16.00 P 16 15.00 Mg 5 11.99 O 4643 8.00 N 4209 7.00 C 15225 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: 9.29 Conformation dependent library (CDL) restraints added in 4.5 seconds 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5690 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 115 helices and 22 sheets defined 42.3% alpha, 12.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.11 Creating SS restraints... Processing helix chain 'A' and resid 101 through 103 No H-bonds generated for 'chain 'A' and resid 101 through 103' Processing helix chain 'A' and resid 151 through 156 Processing helix chain 'A' and resid 176 through 186 removed outlier: 3.776A pdb=" N THR A 182 " --> pdb=" O VAL A 178 " (cutoff:3.500A) Processing helix chain 'A' and resid 202 through 214 Processing helix chain 'A' and resid 217 through 220 Processing helix chain 'A' and resid 232 through 252 Proline residue: A 239 - end of helix removed outlier: 3.845A pdb=" N TYR A 248 " --> pdb=" O ALA A 244 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N PHE A 249 " --> pdb=" O MET A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 263 through 277 removed outlier: 4.267A pdb=" N LEU A 277 " --> pdb=" O LEU A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 290 through 300 removed outlier: 3.683A pdb=" N ARG A 300 " --> pdb=" O ARG A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 324 No H-bonds generated for 'chain 'A' and resid 322 through 324' Processing helix chain 'A' and resid 329 through 337 removed outlier: 3.670A pdb=" N SER A 336 " --> pdb=" O THR A 332 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE A 337 " --> pdb=" O ASN A 333 " (cutoff:3.500A) Processing helix chain 'A' and resid 346 through 351 Processing helix chain 'A' and resid 373 through 396 removed outlier: 5.413A pdb=" N THR A 381 " --> pdb=" O LYS A 377 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU A 382 " --> pdb=" O VAL A 378 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG A 383 " --> pdb=" O ALA A 379 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU A 384 " --> pdb=" O GLY A 380 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA A 394 " --> pdb=" O ARG A 390 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N PHE A 395 " --> pdb=" O GLU A 391 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 420 removed outlier: 3.509A pdb=" N ARG A 412 " --> pdb=" O ALA A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 430 through 442 Processing helix chain 'A' and resid 444 through 446 No H-bonds generated for 'chain 'A' and resid 444 through 446' Processing helix chain 'A' and resid 451 through 466 removed outlier: 4.141A pdb=" N ARG A 454 " --> pdb=" O GLU A 451 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N PHE A 460 " --> pdb=" O GLU A 457 " (cutoff:3.500A) Processing helix chain 'A' and resid 469 through 478 Processing helix chain 'A' and resid 484 through 497 Processing helix chain 'B' and resid 101 through 103 No H-bonds generated for 'chain 'B' and resid 101 through 103' Processing helix chain 'B' and resid 151 through 156 Processing helix chain 'B' and resid 175 through 187 removed outlier: 3.754A pdb=" N ALA B 179 " --> pdb=" O LYS B 175 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS B 187 " --> pdb=" O ILE B 183 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 214 Processing helix chain 'B' and resid 217 through 220 Processing helix chain 'B' and resid 232 through 252 Proline residue: B 239 - end of helix removed outlier: 3.552A pdb=" N VAL B 243 " --> pdb=" O PRO B 239 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR B 248 " --> pdb=" O ALA B 244 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N PHE B 249 " --> pdb=" O MET B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 263 through 277 Processing helix chain 'B' and resid 288 through 300 removed outlier: 3.835A pdb=" N PHE B 291 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N HIS B 294 " --> pdb=" O PHE B 291 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER B 295 " --> pdb=" O TYR B 292 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG B 296 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU B 299 " --> pdb=" O ARG B 296 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 324 No H-bonds generated for 'chain 'B' and resid 322 through 324' Processing helix chain 'B' and resid 329 through 337 removed outlier: 3.557A pdb=" N ILE B 337 " --> pdb=" O ASN B 333 " (cutoff:3.500A) Processing helix chain 'B' and resid 346 through 350 Processing helix chain 'B' and resid 373 through 379 Processing helix chain 'B' and resid 382 through 398 removed outlier: 3.516A pdb=" N GLU B 391 " --> pdb=" O ALA B 387 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ALA B 394 " --> pdb=" O ARG B 390 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N PHE B 395 " --> pdb=" O GLU B 391 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N PHE B 398 " --> pdb=" O ALA B 394 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 420 Processing helix chain 'B' and resid 430 through 442 Processing helix chain 'B' and resid 445 through 447 No H-bonds generated for 'chain 'B' and resid 445 through 447' Processing helix chain 'B' and resid 450 through 466 removed outlier: 4.336A pdb=" N ARG B 454 " --> pdb=" O VAL B 450 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ARG B 455 " --> pdb=" O GLU B 451 " (cutoff:3.500A) Processing helix chain 'B' and resid 469 through 478 removed outlier: 3.529A pdb=" N ARG B 476 " --> pdb=" O LEU B 472 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 497 removed outlier: 3.607A pdb=" N THR B 497 " --> pdb=" O ALA B 493 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 103 No H-bonds generated for 'chain 'C' and resid 101 through 103' Processing helix chain 'C' and resid 151 through 156 Processing helix chain 'C' and resid 175 through 186 removed outlier: 3.564A pdb=" N ALA C 179 " --> pdb=" O LYS C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 202 through 214 Processing helix chain 'C' and resid 217 through 220 Processing helix chain 'C' and resid 232 through 252 Proline residue: C 239 - end of helix removed outlier: 3.846A pdb=" N TYR C 248 " --> pdb=" O ALA C 244 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N PHE C 249 " --> pdb=" O MET C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 264 through 277 Processing helix chain 'C' and resid 288 through 300 removed outlier: 3.969A pdb=" N PHE C 291 " --> pdb=" O GLY C 288 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR C 292 " --> pdb=" O ASP C 289 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N HIS C 294 " --> pdb=" O PHE C 291 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU C 297 " --> pdb=" O HIS C 294 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU C 299 " --> pdb=" O ARG C 296 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG C 300 " --> pdb=" O LEU C 297 " (cutoff:3.500A) Processing helix chain 'C' and resid 322 through 324 No H-bonds generated for 'chain 'C' and resid 322 through 324' Processing helix chain 'C' and resid 329 through 337 removed outlier: 3.523A pdb=" N ILE C 337 " --> pdb=" O ASN C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 346 through 351 Processing helix chain 'C' and resid 373 through 378 Processing helix chain 'C' and resid 382 through 398 removed outlier: 3.636A pdb=" N ALA C 387 " --> pdb=" O ARG C 383 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ARG C 390 " --> pdb=" O LEU C 386 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N PHE C 398 " --> pdb=" O ALA C 394 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 419 Processing helix chain 'C' and resid 430 through 442 Processing helix chain 'C' and resid 444 through 447 removed outlier: 4.011A pdb=" N ASP C 447 " --> pdb=" O PHE C 444 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 444 through 447' Processing helix chain 'C' and resid 450 through 466 removed outlier: 4.485A pdb=" N ARG C 454 " --> pdb=" O GLU C 451 " (cutoff:3.500A) Processing helix chain 'C' and resid 469 through 478 Processing helix chain 'C' and resid 484 through 497 Processing helix chain 'D' and resid 89 through 91 No H-bonds generated for 'chain 'D' and resid 89 through 91' Processing helix chain 'D' and resid 140 through 145 Processing helix chain 'D' and resid 164 through 178 removed outlier: 4.096A pdb=" N GLN D 177 " --> pdb=" O HIS D 173 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLU D 178 " --> pdb=" O ASN D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 205 removed outlier: 4.012A pdb=" N ASP D 197 " --> pdb=" O ARG D 193 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 210 Processing helix chain 'D' and resid 222 through 241 removed outlier: 4.823A pdb=" N ALA D 229 " --> pdb=" O ARG D 225 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N LEU D 230 " --> pdb=" O MET D 226 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY D 232 " --> pdb=" O VAL D 228 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET D 235 " --> pdb=" O THR D 231 " (cutoff:3.500A) Processing helix chain 'D' and resid 254 through 268 removed outlier: 3.576A pdb=" N GLN D 259 " --> pdb=" O ARG D 256 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ALA D 266 " --> pdb=" O GLU D 263 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU D 267 " --> pdb=" O VAL D 264 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 291 removed outlier: 3.821A pdb=" N ARG D 291 " --> pdb=" O GLN D 287 " (cutoff:3.500A) Processing helix chain 'D' and resid 316 through 324 removed outlier: 3.916A pdb=" N SER D 323 " --> pdb=" O ALA D 319 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N HIS D 324 " --> pdb=" O THR D 320 " (cutoff:3.500A) Processing helix chain 'D' and resid 333 through 338 Processing helix chain 'D' and resid 356 through 359 No H-bonds generated for 'chain 'D' and resid 356 through 359' Processing helix chain 'D' and resid 361 through 387 removed outlier: 4.149A pdb=" N ASP D 382 " --> pdb=" O LYS D 378 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE D 383 " --> pdb=" O GLU D 379 " (cutoff:3.500A) Processing helix chain 'D' and resid 389 through 391 No H-bonds generated for 'chain 'D' and resid 389 through 391' Processing helix chain 'D' and resid 394 through 409 removed outlier: 3.623A pdb=" N ARG D 405 " --> pdb=" O HIS D 401 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 421 Processing helix chain 'D' and resid 430 through 442 Processing helix chain 'D' and resid 450 through 453 Processing helix chain 'D' and resid 459 through 469 removed outlier: 3.550A pdb=" N GLU D 464 " --> pdb=" O GLU D 460 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET D 469 " --> pdb=" O LYS D 465 " (cutoff:3.500A) Processing helix chain 'E' and resid 89 through 91 No H-bonds generated for 'chain 'E' and resid 89 through 91' Processing helix chain 'E' and resid 140 through 145 Processing helix chain 'E' and resid 164 through 177 Processing helix chain 'E' and resid 192 through 204 Processing helix chain 'E' and resid 207 through 210 Processing helix chain 'E' and resid 222 through 241 removed outlier: 4.666A pdb=" N ALA E 229 " --> pdb=" O ARG E 225 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU E 230 " --> pdb=" O MET E 226 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR E 238 " --> pdb=" O THR E 234 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE E 239 " --> pdb=" O MET E 235 " (cutoff:3.500A) Processing helix chain 'E' and resid 254 through 268 Processing helix chain 'E' and resid 274 through 276 No H-bonds generated for 'chain 'E' and resid 274 through 276' Processing helix chain 'E' and resid 281 through 291 removed outlier: 3.646A pdb=" N GLN E 287 " --> pdb=" O THR E 283 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG E 291 " --> pdb=" O GLN E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 316 through 322 removed outlier: 3.517A pdb=" N THR E 320 " --> pdb=" O PRO E 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 335 through 338 No H-bonds generated for 'chain 'E' and resid 335 through 338' Processing helix chain 'E' and resid 356 through 359 No H-bonds generated for 'chain 'E' and resid 356 through 359' Processing helix chain 'E' and resid 361 through 386 removed outlier: 3.700A pdb=" N ASP E 382 " --> pdb=" O LYS E 378 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE E 383 " --> pdb=" O GLU E 379 " (cutoff:3.500A) Processing helix chain 'E' and resid 389 through 391 No H-bonds generated for 'chain 'E' and resid 389 through 391' Processing helix chain 'E' and resid 394 through 410 Processing helix chain 'E' and resid 430 through 442 Processing helix chain 'E' and resid 450 through 453 Processing helix chain 'E' and resid 459 through 469 removed outlier: 3.633A pdb=" N VAL E 463 " --> pdb=" O ILE E 459 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET E 469 " --> pdb=" O LYS E 465 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 91 No H-bonds generated for 'chain 'F' and resid 89 through 91' Processing helix chain 'F' and resid 140 through 145 Processing helix chain 'F' and resid 164 through 178 removed outlier: 3.816A pdb=" N GLN F 177 " --> pdb=" O HIS F 173 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 205 removed outlier: 3.536A pdb=" N HIS F 200 " --> pdb=" O ASN F 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 210 Processing helix chain 'F' and resid 222 through 241 removed outlier: 3.620A pdb=" N ARG F 227 " --> pdb=" O GLY F 223 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA F 229 " --> pdb=" O ARG F 225 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU F 230 " --> pdb=" O MET F 226 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N MET F 235 " --> pdb=" O THR F 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 255 through 268 removed outlier: 3.503A pdb=" N LEU F 267 " --> pdb=" O GLU F 263 " (cutoff:3.500A) Processing helix chain 'F' and resid 281 through 291 removed outlier: 3.516A pdb=" N LEU F 288 " --> pdb=" O GLU F 284 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARG F 291 " --> pdb=" O GLN F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 316 through 324 removed outlier: 4.462A pdb=" N SER F 323 " --> pdb=" O ALA F 319 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N HIS F 324 " --> pdb=" O THR F 320 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 338 Processing helix chain 'F' and resid 356 through 359 No H-bonds generated for 'chain 'F' and resid 356 through 359' Processing helix chain 'F' and resid 362 through 387 removed outlier: 4.083A pdb=" N ASP F 382 " --> pdb=" O LYS F 378 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE F 383 " --> pdb=" O GLU F 379 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE F 386 " --> pdb=" O ASP F 382 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU F 387 " --> pdb=" O ILE F 383 " (cutoff:3.500A) Processing helix chain 'F' and resid 394 through 409 removed outlier: 3.532A pdb=" N VAL F 399 " --> pdb=" O ASP F 396 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE F 408 " --> pdb=" O ARG F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 415 through 417 No H-bonds generated for 'chain 'F' and resid 415 through 417' Processing helix chain 'F' and resid 430 through 442 removed outlier: 3.537A pdb=" N LYS F 438 " --> pdb=" O VAL F 434 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU F 439 " --> pdb=" O ARG F 435 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE F 440 " --> pdb=" O GLY F 436 " (cutoff:3.500A) Processing helix chain 'F' and resid 450 through 453 Processing helix chain 'F' and resid 459 through 469 removed outlier: 3.503A pdb=" N GLU F 464 " --> pdb=" O GLU F 461 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA F 468 " --> pdb=" O LYS F 465 " (cutoff:3.500A) Processing helix chain 'G' and resid 7 through 61 removed outlier: 3.630A pdb=" N ARG G 37 " --> pdb=" O SER G 33 " (cutoff:3.500A) Proline residue: G 47 - end of helix Processing helix chain 'G' and resid 94 through 109 removed outlier: 3.985A pdb=" N VAL G 98 " --> pdb=" O TYR G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 113 through 115 No H-bonds generated for 'chain 'G' and resid 113 through 115' Processing helix chain 'G' and resid 123 through 130 Processing helix chain 'G' and resid 149 through 164 removed outlier: 3.929A pdb=" N GLU G 154 " --> pdb=" O ALA G 150 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE G 155 " --> pdb=" O ASP G 151 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 286 removed outlier: 3.596A pdb=" N VAL G 218 " --> pdb=" O GLU G 214 " (cutoff:3.500A) Proline residue: G 221 - end of helix removed outlier: 3.522A pdb=" N SER G 264 " --> pdb=" O THR G 260 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 28 through 30 removed outlier: 6.772A pdb=" N GLY A 72 " --> pdb=" O LEU A 64 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN A 33 " --> pdb=" O ARG A 40 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N HIS A 42 " --> pdb=" O VAL A 31 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N VAL A 31 " --> pdb=" O HIS A 42 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 96 through 99 Processing sheet with id= C, first strand: chain 'A' and resid 341 through 343 removed outlier: 6.657A pdb=" N LEU A 166 " --> pdb=" O ILE A 342 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 221 through 226 removed outlier: 7.019A pdb=" N SER A 193 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 8.296A pdb=" N VAL A 224 " --> pdb=" O SER A 193 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N TYR A 195 " --> pdb=" O VAL A 224 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N ALA A 226 " --> pdb=" O TYR A 195 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ALA A 197 " --> pdb=" O ALA A 226 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N SER A 312 " --> pdb=" O VAL A 256 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N VAL A 258 " --> pdb=" O SER A 312 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N THR A 314 " --> pdb=" O VAL A 258 " (cutoff:3.500A) removed outlier: 8.125A pdb=" N TYR A 260 " --> pdb=" O THR A 314 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N LEU A 316 " --> pdb=" O TYR A 260 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 28 through 30 removed outlier: 3.505A pdb=" N VAL B 88 " --> pdb=" O GLY B 29 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLY B 72 " --> pdb=" O LEU B 64 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LEU B 66 " --> pdb=" O ASN B 70 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ASN B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLN B 33 " --> pdb=" O ARG B 40 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N HIS B 42 " --> pdb=" O VAL B 31 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N VAL B 31 " --> pdb=" O HIS B 42 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 96 through 99 Processing sheet with id= G, first strand: chain 'B' and resid 341 through 344 removed outlier: 6.312A pdb=" N LEU B 166 " --> pdb=" O ILE B 342 " (cutoff:3.500A) removed outlier: 7.304A pdb=" N LEU B 344 " --> pdb=" O LEU B 166 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ILE B 168 " --> pdb=" O LEU B 344 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 221 through 226 removed outlier: 6.940A pdb=" N SER B 193 " --> pdb=" O ILE B 222 " (cutoff:3.500A) removed outlier: 8.199A pdb=" N VAL B 224 " --> pdb=" O SER B 193 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N TYR B 195 " --> pdb=" O VAL B 224 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N ALA B 226 " --> pdb=" O TYR B 195 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA B 197 " --> pdb=" O ALA B 226 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'C' and resid 28 through 30 removed outlier: 6.527A pdb=" N GLY C 72 " --> pdb=" O LEU C 64 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN C 33 " --> pdb=" O ARG C 40 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N HIS C 42 " --> pdb=" O VAL C 31 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N VAL C 31 " --> pdb=" O HIS C 42 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'C' and resid 96 through 99 Processing sheet with id= K, first strand: chain 'C' and resid 107 through 109 removed outlier: 8.827A pdb=" N VAL C 108 " --> pdb=" O THR C 221 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL C 223 " --> pdb=" O VAL C 108 " (cutoff:3.500A) removed outlier: 8.645A pdb=" N ILE C 222 " --> pdb=" O MET C 191 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER C 193 " --> pdb=" O ILE C 222 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N VAL C 224 " --> pdb=" O SER C 193 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N TYR C 195 " --> pdb=" O VAL C 224 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N ALA C 226 " --> pdb=" O TYR C 195 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ALA C 197 " --> pdb=" O ALA C 226 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N HIS C 255 " --> pdb=" O ILE C 192 " (cutoff:3.500A) removed outlier: 8.517A pdb=" N ILE C 194 " --> pdb=" O HIS C 255 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N LEU C 257 " --> pdb=" O ILE C 194 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N VAL C 196 " --> pdb=" O LEU C 257 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N VAL C 259 " --> pdb=" O VAL C 196 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N ILE C 198 " --> pdb=" O VAL C 259 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'C' and resid 318 through 320 removed outlier: 6.647A pdb=" N ILE C 167 " --> pdb=" O VAL C 319 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N ILE C 342 " --> pdb=" O ILE C 168 " (cutoff:3.500A) No H-bonds generated for sheet with id= L Processing sheet with id= M, first strand: chain 'D' and resid 5 through 10 removed outlier: 6.727A pdb=" N ASP D 15 " --> pdb=" O ILE D 7 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL D 9 " --> pdb=" O VAL D 13 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N VAL D 13 " --> pdb=" O VAL D 9 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU D 52 " --> pdb=" O ARG D 60 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N ILE D 62 " --> pdb=" O VAL D 50 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N VAL D 50 " --> pdb=" O ILE D 62 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'D' and resid 84 through 86 Processing sheet with id= O, first strand: chain 'D' and resid 327 through 331 removed outlier: 7.660A pdb=" N ILE D 154 " --> pdb=" O ILE D 300 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N SER D 302 " --> pdb=" O ILE D 154 " (cutoff:3.500A) removed outlier: 7.749A pdb=" N LEU D 156 " --> pdb=" O SER D 302 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N GLN D 304 " --> pdb=" O LEU D 156 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N GLY D 158 " --> pdb=" O GLN D 304 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ILE D 306 " --> pdb=" O GLY D 158 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N VAL D 247 " --> pdb=" O THR D 301 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N ILE D 303 " --> pdb=" O VAL D 247 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N LEU D 249 " --> pdb=" O ILE D 303 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N ALA D 305 " --> pdb=" O LEU D 249 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N ILE D 251 " --> pdb=" O ALA D 305 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N TYR D 307 " --> pdb=" O ILE D 251 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'E' and resid 75 through 77 removed outlier: 6.391A pdb=" N ASP E 15 " --> pdb=" O ILE E 7 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N VAL E 9 " --> pdb=" O VAL E 13 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL E 13 " --> pdb=" O VAL E 9 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N ILE E 62 " --> pdb=" O VAL E 50 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL E 50 " --> pdb=" O ILE E 62 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'E' and resid 84 through 86 Processing sheet with id= R, first strand: chain 'E' and resid 327 through 330 removed outlier: 8.518A pdb=" N ILE E 154 " --> pdb=" O ILE E 300 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER E 302 " --> pdb=" O ILE E 154 " (cutoff:3.500A) removed outlier: 7.515A pdb=" N LEU E 156 " --> pdb=" O SER E 302 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N GLN E 304 " --> pdb=" O LEU E 156 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N VAL E 247 " --> pdb=" O THR E 301 " (cutoff:3.500A) removed outlier: 8.103A pdb=" N ILE E 303 " --> pdb=" O VAL E 247 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N LEU E 249 " --> pdb=" O ILE E 303 " (cutoff:3.500A) removed outlier: 7.904A pdb=" N ALA E 305 " --> pdb=" O LEU E 249 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N ILE E 251 " --> pdb=" O ALA E 305 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLY E 216 " --> pdb=" O GLY E 187 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'F' and resid 5 through 10 removed outlier: 6.709A pdb=" N ASP F 15 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL F 9 " --> pdb=" O VAL F 13 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N VAL F 13 " --> pdb=" O VAL F 9 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N ILE F 62 " --> pdb=" O VAL F 50 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N VAL F 50 " --> pdb=" O ILE F 62 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'F' and resid 84 through 86 Processing sheet with id= U, first strand: chain 'F' and resid 327 through 330 removed outlier: 8.134A pdb=" N ILE F 154 " --> pdb=" O ILE F 300 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N SER F 302 " --> pdb=" O ILE F 154 " (cutoff:3.500A) removed outlier: 7.756A pdb=" N LEU F 156 " --> pdb=" O SER F 302 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N GLN F 304 " --> pdb=" O LEU F 156 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N GLY F 158 " --> pdb=" O GLN F 304 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N ILE F 306 " --> pdb=" O GLY F 158 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL F 247 " --> pdb=" O THR F 301 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N ILE F 303 " --> pdb=" O VAL F 247 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N LEU F 249 " --> pdb=" O ILE F 303 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N ALA F 305 " --> pdb=" O LEU F 249 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N ILE F 251 " --> pdb=" O ALA F 305 " (cutoff:3.500A) removed outlier: 8.720A pdb=" N TYR F 307 " --> pdb=" O ILE F 251 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N ILE F 182 " --> pdb=" O LEU F 248 " (cutoff:3.500A) removed outlier: 8.486A pdb=" N PHE F 250 " --> pdb=" O ILE F 182 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL F 184 " --> pdb=" O PHE F 250 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'G' and resid 184 through 192 removed outlier: 7.098A pdb=" N LEU G 171 " --> pdb=" O LEU G 191 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ASN G 176 " --> pdb=" O ILE G 84 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N LEU G 138 " --> pdb=" O VAL G 120 " (cutoff:3.500A) 946 hydrogen bonds defined for protein. 2586 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 7.81 Time building geometry restraints manager: 10.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 4304 1.31 - 1.44: 5752 1.44 - 1.57: 14341 1.57 - 1.69: 28 1.69 - 1.82: 154 Bond restraints: 24579 Sorted by residual: bond pdb=" C PRO A 280 " pdb=" O PRO A 280 " ideal model delta sigma weight residual 1.243 1.198 0.045 8.50e-03 1.38e+04 2.81e+01 bond pdb=" C PRO C 280 " pdb=" O PRO C 280 " ideal model delta sigma weight residual 1.240 1.185 0.055 1.12e-02 7.97e+03 2.43e+01 bond pdb=" O5' ATP B 600 " pdb=" PA ATP B 600 " ideal model delta sigma weight residual 1.579 1.631 -0.052 1.10e-02 8.26e+03 2.21e+01 bond pdb=" O5' ATP F 500 " pdb=" PA ATP F 500 " ideal model delta sigma weight residual 1.579 1.626 -0.047 1.10e-02 8.26e+03 1.81e+01 bond pdb=" CZ ARG E 60 " pdb=" NH1 ARG E 60 " ideal model delta sigma weight residual 1.323 1.265 0.058 1.40e-02 5.10e+03 1.73e+01 ... (remaining 24574 not shown) Histogram of bond angle deviations from ideal: 95.40 - 102.87: 197 102.87 - 110.33: 5763 110.33 - 117.80: 12262 117.80 - 125.27: 14593 125.27 - 132.73: 510 Bond angle restraints: 33325 Sorted by residual: angle pdb=" PB ATP F 500 " pdb=" O3B ATP F 500 " pdb=" PG ATP F 500 " ideal model delta sigma weight residual 139.87 122.14 17.73 1.00e+00 1.00e+00 3.14e+02 angle pdb=" PB ATP B 600 " pdb=" O3B ATP B 600 " pdb=" PG ATP B 600 " ideal model delta sigma weight residual 139.87 122.99 16.88 1.00e+00 1.00e+00 2.85e+02 angle pdb=" PA ATP F 500 " pdb=" O3A ATP F 500 " pdb=" PB ATP F 500 " ideal model delta sigma weight residual 136.83 121.41 15.42 1.00e+00 1.00e+00 2.38e+02 angle pdb=" PA ATP B 600 " pdb=" O3A ATP B 600 " pdb=" PB ATP B 600 " ideal model delta sigma weight residual 136.83 123.61 13.22 1.00e+00 1.00e+00 1.75e+02 angle pdb=" PB ATP C 600 " pdb=" O3B ATP C 600 " pdb=" PG ATP C 600 " ideal model delta sigma weight residual 139.87 127.91 11.96 1.00e+00 1.00e+00 1.43e+02 ... (remaining 33320 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 13570 17.98 - 35.97: 1103 35.97 - 53.95: 270 53.95 - 71.93: 73 71.93 - 89.91: 17 Dihedral angle restraints: 15033 sinusoidal: 6141 harmonic: 8892 Sorted by residual: dihedral pdb=" C ARG A 283 " pdb=" N ARG A 283 " pdb=" CA ARG A 283 " pdb=" CB ARG A 283 " ideal model delta harmonic sigma weight residual -122.60 -143.42 20.82 0 2.50e+00 1.60e-01 6.93e+01 dihedral pdb=" C GLN A 172 " pdb=" N GLN A 172 " pdb=" CA GLN A 172 " pdb=" CB GLN A 172 " ideal model delta harmonic sigma weight residual -122.60 -141.83 19.23 0 2.50e+00 1.60e-01 5.91e+01 dihedral pdb=" N ARG A 283 " pdb=" C ARG A 283 " pdb=" CA ARG A 283 " pdb=" CB ARG A 283 " ideal model delta harmonic sigma weight residual 122.80 141.99 -19.19 0 2.50e+00 1.60e-01 5.89e+01 ... (remaining 15030 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.160: 3267 0.160 - 0.320: 516 0.320 - 0.480: 47 0.480 - 0.640: 3 0.640 - 0.800: 3 Chirality restraints: 3836 Sorted by residual: chirality pdb=" CA ARG A 283 " pdb=" N ARG A 283 " pdb=" C ARG A 283 " pdb=" CB ARG A 283 " both_signs ideal model delta sigma weight residual False 2.51 1.71 0.80 2.00e-01 2.50e+01 1.60e+01 chirality pdb=" CA GLN A 172 " pdb=" N GLN A 172 " pdb=" C GLN A 172 " pdb=" CB GLN A 172 " both_signs ideal model delta sigma weight residual False 2.51 1.78 0.73 2.00e-01 2.50e+01 1.32e+01 chirality pdb=" CA HIS G 110 " pdb=" N HIS G 110 " pdb=" C HIS G 110 " pdb=" CB HIS G 110 " both_signs ideal model delta sigma weight residual False 2.51 1.79 0.72 2.00e-01 2.50e+01 1.28e+01 ... (remaining 3833 not shown) Planarity restraints: 4348 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' ATP F 500 " -0.202 2.00e-02 2.50e+03 8.15e-02 1.83e+02 pdb=" C2 ATP F 500 " 0.033 2.00e-02 2.50e+03 pdb=" C4 ATP F 500 " 0.071 2.00e-02 2.50e+03 pdb=" C5 ATP F 500 " 0.020 2.00e-02 2.50e+03 pdb=" C6 ATP F 500 " -0.031 2.00e-02 2.50e+03 pdb=" C8 ATP F 500 " 0.077 2.00e-02 2.50e+03 pdb=" N1 ATP F 500 " -0.013 2.00e-02 2.50e+03 pdb=" N3 ATP F 500 " 0.047 2.00e-02 2.50e+03 pdb=" N6 ATP F 500 " -0.097 2.00e-02 2.50e+03 pdb=" N7 ATP F 500 " 0.012 2.00e-02 2.50e+03 pdb=" N9 ATP F 500 " 0.083 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 220 " 0.101 2.00e-02 2.50e+03 6.29e-02 7.91e+01 pdb=" CG TYR A 220 " -0.001 2.00e-02 2.50e+03 pdb=" CD1 TYR A 220 " -0.041 2.00e-02 2.50e+03 pdb=" CD2 TYR A 220 " -0.073 2.00e-02 2.50e+03 pdb=" CE1 TYR A 220 " -0.052 2.00e-02 2.50e+03 pdb=" CE2 TYR A 220 " -0.030 2.00e-02 2.50e+03 pdb=" CZ TYR A 220 " -0.009 2.00e-02 2.50e+03 pdb=" OH TYR A 220 " 0.104 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS E 173 " -0.096 2.00e-02 2.50e+03 7.19e-02 7.75e+01 pdb=" CG HIS E 173 " 0.116 2.00e-02 2.50e+03 pdb=" ND1 HIS E 173 " 0.037 2.00e-02 2.50e+03 pdb=" CD2 HIS E 173 " 0.043 2.00e-02 2.50e+03 pdb=" CE1 HIS E 173 " -0.047 2.00e-02 2.50e+03 pdb=" NE2 HIS E 173 " -0.053 2.00e-02 2.50e+03 ... (remaining 4345 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 166 2.59 - 3.17: 20306 3.17 - 3.74: 34913 3.74 - 4.32: 50658 4.32 - 4.90: 82273 Nonbonded interactions: 188316 Sorted by model distance: nonbonded pdb=" O1A ATP A 601 " pdb="MG MG A 602 " model vdw 2.011 2.170 nonbonded pdb=" O2G ATP C 600 " pdb="MG MG C 601 " model vdw 2.043 2.170 nonbonded pdb=" OG1 THR C 176 " pdb="MG MG C 601 " model vdw 2.055 2.170 nonbonded pdb=" OG1 THR D 165 " pdb="MG MG D 501 " model vdw 2.068 2.170 nonbonded pdb=" O1G ATP D 500 " pdb="MG MG D 501 " model vdw 2.074 2.170 ... (remaining 188311 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' and resid 27 through 499) selection = (chain 'B' and resid 27 through 499) selection = (chain 'C' and resid 27 through 499) } ncs_group { reference = (chain 'D' and resid 2 through 470) selection = (chain 'E' and resid 2 through 470) selection = (chain 'F' and resid 2 through 470) } 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: 1.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 5.010 Check model and map are aligned: 0.340 Set scattering table: 0.220 Process input model: 63.010 Find NCS groups from input model: 1.760 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 74.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6853 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 : 0.011 0.084 24579 Z= 0.755 Angle : 1.811 17.731 33325 Z= 1.258 Chirality : 0.117 0.800 3836 Planarity : 0.011 0.128 4348 Dihedral : 14.867 89.912 9343 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.29 % Favored : 96.55 % Rotamer: Outliers : 4.07 % Allowed : 9.81 % Favored : 86.12 % Cbeta Deviations : 1.30 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.14), residues: 3104 helix: 0.11 (0.14), residues: 1210 sheet: 0.26 (0.23), residues: 469 loop : -0.72 (0.16), residues: 1425 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.025 0.004 HIS D 324 PHE 0.080 0.010 PHE A 395 TYR 0.104 0.012 TYR A 220 ARG 0.080 0.004 ARG C 90 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1301 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1197 time to evaluate : 2.637 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6817 (m-30) cc_final: 0.6403 (m-30) REVERT: A 47 VAL cc_start: 0.8176 (OUTLIER) cc_final: 0.7908 (m) REVERT: A 48 MET cc_start: 0.7816 (mtm) cc_final: 0.6832 (mtm) REVERT: A 53 VAL cc_start: 0.7915 (p) cc_final: 0.7504 (p) REVERT: A 65 ASN cc_start: 0.6833 (OUTLIER) cc_final: 0.6450 (t0) REVERT: A 67 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6699 (mm-30) REVERT: A 83 LYS cc_start: 0.7838 (mttt) cc_final: 0.7418 (mttt) REVERT: A 87 GLU cc_start: 0.7303 (pt0) cc_final: 0.6962 (pt0) REVERT: A 93 ARG cc_start: 0.7227 (ptt180) cc_final: 0.7001 (ptt180) REVERT: A 109 ASN cc_start: 0.7962 (t0) cc_final: 0.7351 (t0) REVERT: A 111 LEU cc_start: 0.7708 (mt) cc_final: 0.7377 (mt) REVERT: A 113 GLN cc_start: 0.7631 (mt0) cc_final: 0.6910 (mt0) REVERT: A 134 PRO cc_start: 0.7656 (Cg_exo) cc_final: 0.6498 (Cg_endo) REVERT: A 137 MET cc_start: 0.7489 (mmm) cc_final: 0.7242 (mmm) REVERT: A 139 ARG cc_start: 0.7552 (mtt-85) cc_final: 0.6728 (mtp85) REVERT: A 173 THR cc_start: 0.7883 (m) cc_final: 0.7608 (p) REVERT: A 176 THR cc_start: 0.7402 (m) cc_final: 0.7155 (p) REVERT: A 185 ASN cc_start: 0.8464 (t0) cc_final: 0.7533 (t0) REVERT: A 186 GLN cc_start: 0.7950 (mm110) cc_final: 0.7502 (mm110) REVERT: A 191 MET cc_start: 0.7536 (tpp) cc_final: 0.6885 (tpp) REVERT: A 195 TYR cc_start: 0.6983 (t80) cc_final: 0.6729 (t80) REVERT: A 205 VAL cc_start: 0.7951 (t) cc_final: 0.7729 (p) REVERT: A 207 THR cc_start: 0.8759 (m) cc_final: 0.8558 (p) REVERT: A 209 VAL cc_start: 0.8431 (t) cc_final: 0.8068 (p) REVERT: A 210 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7677 (mm-30) REVERT: A 213 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7630 (ttm110) REVERT: A 224 VAL cc_start: 0.7384 (t) cc_final: 0.7116 (p) REVERT: A 245 MET cc_start: 0.7533 (mtt) cc_final: 0.7068 (mtt) REVERT: A 252 LYS cc_start: 0.8057 (mtpp) cc_final: 0.7736 (ptmt) REVERT: A 266 GLN cc_start: 0.8366 (tt0) cc_final: 0.8114 (tm-30) REVERT: A 271 ARG cc_start: 0.8304 (ttp-170) cc_final: 0.8096 (ttp-110) REVERT: A 272 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7995 (mt-10) REVERT: A 273 LEU cc_start: 0.7955 (OUTLIER) cc_final: 0.7658 (tt) REVERT: A 279 ARG cc_start: 0.7961 (mtt180) cc_final: 0.7633 (mtt-85) REVERT: A 284 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6549 (mp0) REVERT: A 286 TYR cc_start: 0.8015 (m-80) cc_final: 0.7034 (m-80) REVERT: A 296 ARG cc_start: 0.8135 (mtm180) cc_final: 0.7610 (ttm-80) REVERT: A 314 THR cc_start: 0.7628 (OUTLIER) cc_final: 0.7080 (m) REVERT: A 319 VAL cc_start: 0.7359 (t) cc_final: 0.6703 (m) REVERT: A 341 GLN cc_start: 0.6722 (pm20) cc_final: 0.5673 (pm20) REVERT: A 343 PHE cc_start: 0.7041 (t80) cc_final: 0.6766 (t80) REVERT: A 354 ARG cc_start: 0.7129 (mtt90) cc_final: 0.6457 (mtt90) REVERT: A 363 VAL cc_start: 0.7299 (m) cc_final: 0.6839 (p) REVERT: A 365 ARG cc_start: 0.7488 (mmt-90) cc_final: 0.7091 (mmt90) REVERT: A 377 LYS cc_start: 0.8178 (tttp) cc_final: 0.7922 (tttp) REVERT: A 391 GLU cc_start: 0.7603 (tp30) cc_final: 0.7090 (tp30) REVERT: A 397 GLN cc_start: 0.7642 (OUTLIER) cc_final: 0.7381 (pt0) REVERT: A 412 ARG cc_start: 0.7831 (tpp80) cc_final: 0.6496 (tpp80) REVERT: A 418 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7478 (mt-10) REVERT: A 420 LEU cc_start: 0.7828 (mt) cc_final: 0.7606 (mt) REVERT: A 423 ASP cc_start: 0.7407 (p0) cc_final: 0.7076 (p0) REVERT: A 425 HIS cc_start: 0.7926 (m-70) cc_final: 0.7711 (m-70) REVERT: A 440 LEU cc_start: 0.8448 (tp) cc_final: 0.7663 (tp) REVERT: A 450 VAL cc_start: 0.7631 (t) cc_final: 0.7102 (t) REVERT: A 452 ASP cc_start: 0.7934 (p0) cc_final: 0.7012 (p0) REVERT: A 455 ARG cc_start: 0.8405 (ttp80) cc_final: 0.7952 (ttp-110) REVERT: A 460 PHE cc_start: 0.8118 (t80) cc_final: 0.7780 (t80) REVERT: A 476 ARG cc_start: 0.8154 (mtt180) cc_final: 0.7535 (mtm-85) REVERT: B 33 GLN cc_start: 0.7358 (mt0) cc_final: 0.6945 (mt0) REVERT: B 48 MET cc_start: 0.7363 (mtm) cc_final: 0.6774 (mtm) REVERT: B 51 GLU cc_start: 0.6872 (tt0) cc_final: 0.5959 (tt0) REVERT: B 52 LEU cc_start: 0.8185 (mt) cc_final: 0.7972 (mt) REVERT: B 53 VAL cc_start: 0.8158 (p) cc_final: 0.7843 (p) REVERT: B 54 GLU cc_start: 0.7269 (pt0) cc_final: 0.6915 (pt0) REVERT: B 55 PHE cc_start: 0.8133 (m-80) cc_final: 0.7750 (m-80) REVERT: B 60 MET cc_start: 0.6975 (mmt) cc_final: 0.6690 (mmt) REVERT: B 83 LYS cc_start: 0.7857 (mttt) cc_final: 0.7603 (mttt) REVERT: B 94 ILE cc_start: 0.8243 (mm) cc_final: 0.7548 (mm) REVERT: B 96 GLU cc_start: 0.7353 (mt-10) cc_final: 0.6810 (mt-10) REVERT: B 139 ARG cc_start: 0.6878 (mtt-85) cc_final: 0.6204 (mtt-85) REVERT: B 140 ARG cc_start: 0.6845 (OUTLIER) cc_final: 0.6032 (ttt-90) REVERT: B 141 SER cc_start: 0.7883 (OUTLIER) cc_final: 0.7327 (t) REVERT: B 144 GLU cc_start: 0.7238 (pt0) cc_final: 0.6666 (pt0) REVERT: B 150 ILE cc_start: 0.7569 (mt) cc_final: 0.7285 (mp) REVERT: B 164 ARG cc_start: 0.7044 (mtm180) cc_final: 0.6726 (mtm180) REVERT: B 165 GLU cc_start: 0.6649 (tp30) cc_final: 0.6148 (tp30) REVERT: B 166 LEU cc_start: 0.7729 (tp) cc_final: 0.7510 (tp) REVERT: B 191 MET cc_start: 0.6260 (tpp) cc_final: 0.6040 (tpp) REVERT: B 192 ILE cc_start: 0.7601 (mt) cc_final: 0.7208 (mm) REVERT: B 206 ARG cc_start: 0.7819 (ttt180) cc_final: 0.7055 (tpp80) REVERT: B 210 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7518 (mm-30) REVERT: B 240 TYR cc_start: 0.7928 (m-80) cc_final: 0.7725 (m-80) REVERT: B 247 GLU cc_start: 0.7769 (pt0) cc_final: 0.7465 (pt0) REVERT: B 250 MET cc_start: 0.7754 (ttp) cc_final: 0.7041 (ttp) REVERT: B 252 LYS cc_start: 0.8629 (mtpp) cc_final: 0.8111 (mtmm) REVERT: B 255 HIS cc_start: 0.6028 (m90) cc_final: 0.5697 (m90) REVERT: B 265 LYS cc_start: 0.8320 (mttp) cc_final: 0.7968 (mttp) REVERT: B 266 GLN cc_start: 0.7993 (tt0) cc_final: 0.7793 (tt0) REVERT: B 272 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7909 (mt-10) REVERT: B 286 TYR cc_start: 0.7977 (m-80) cc_final: 0.7659 (m-80) REVERT: B 292 TYR cc_start: 0.7892 (t80) cc_final: 0.7586 (t80) REVERT: B 293 LEU cc_start: 0.8122 (tp) cc_final: 0.7827 (tp) REVERT: B 298 LEU cc_start: 0.8581 (mt) cc_final: 0.8364 (mt) REVERT: B 299 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7655 (mm-30) REVERT: B 300 ARG cc_start: 0.7936 (mtt180) cc_final: 0.7584 (mtt180) REVERT: B 303 LYS cc_start: 0.8015 (tmtm) cc_final: 0.7437 (tmtm) REVERT: B 313 LEU cc_start: 0.8528 (tp) cc_final: 0.7768 (tp) REVERT: B 322 GLN cc_start: 0.7267 (mm-40) cc_final: 0.7041 (mm-40) REVERT: B 343 PHE cc_start: 0.7873 (t80) cc_final: 0.7621 (t80) REVERT: B 375 MET cc_start: 0.7348 (OUTLIER) cc_final: 0.7132 (tpp) REVERT: B 377 LYS cc_start: 0.8407 (tttp) cc_final: 0.7872 (tttp) REVERT: B 407 GLN cc_start: 0.7920 (mt0) cc_final: 0.7630 (mt0) REVERT: B 409 LYS cc_start: 0.8784 (tptt) cc_final: 0.8155 (tptt) REVERT: B 410 LEU cc_start: 0.8722 (mt) cc_final: 0.8518 (mt) REVERT: B 421 LYS cc_start: 0.7924 (mttt) cc_final: 0.7458 (mttt) REVERT: B 422 GLN cc_start: 0.7478 (tt0) cc_final: 0.7181 (tt0) REVERT: C 33 GLN cc_start: 0.6484 (mt0) cc_final: 0.6222 (mt0) REVERT: C 34 VAL cc_start: 0.7636 (OUTLIER) cc_final: 0.7381 (p) REVERT: C 59 VAL cc_start: 0.6850 (t) cc_final: 0.6315 (t) REVERT: C 68 GLU cc_start: 0.7616 (tt0) cc_final: 0.7310 (tt0) REVERT: C 95 MET cc_start: 0.6953 (tpt) cc_final: 0.6627 (tpt) REVERT: C 96 GLU cc_start: 0.6764 (mt-10) cc_final: 0.6362 (mt-10) REVERT: C 107 VAL cc_start: 0.7562 (t) cc_final: 0.7140 (m) REVERT: C 127 ARG cc_start: 0.6925 (mtp85) cc_final: 0.6426 (mtp85) REVERT: C 132 ARG cc_start: 0.7387 (mtt-85) cc_final: 0.6846 (mtt-85) REVERT: C 200 GLN cc_start: 0.7014 (mm-40) cc_final: 0.6234 (mm-40) REVERT: C 201 LYS cc_start: 0.7767 (ttpt) cc_final: 0.7437 (ttpt) REVERT: C 240 TYR cc_start: 0.8046 (m-80) cc_final: 0.7401 (m-80) REVERT: C 245 MET cc_start: 0.7825 (mtt) cc_final: 0.7445 (mtt) REVERT: C 247 GLU cc_start: 0.7845 (pt0) cc_final: 0.7361 (pt0) REVERT: C 250 MET cc_start: 0.7854 (ttp) cc_final: 0.7248 (ttp) REVERT: C 263 LEU cc_start: 0.7970 (mt) cc_final: 0.7620 (mt) REVERT: C 266 GLN cc_start: 0.8043 (tt0) cc_final: 0.7813 (tt0) REVERT: C 271 ARG cc_start: 0.8133 (ttp-170) cc_final: 0.7740 (ptp-110) REVERT: C 272 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7233 (mt-10) REVERT: C 276 LEU cc_start: 0.8576 (mt) cc_final: 0.8301 (mt) REVERT: C 277 LEU cc_start: 0.8673 (mt) cc_final: 0.8411 (mt) REVERT: C 283 ARG cc_start: 0.7350 (ttm170) cc_final: 0.7120 (ttm170) REVERT: C 284 GLU cc_start: 0.7499 (mm-30) cc_final: 0.6939 (mm-30) REVERT: C 300 ARG cc_start: 0.7028 (mtt180) cc_final: 0.6668 (mtt90) REVERT: C 313 LEU cc_start: 0.7737 (tp) cc_final: 0.6845 (tp) REVERT: C 333 ASN cc_start: 0.8419 (m-40) cc_final: 0.7997 (m110) REVERT: C 349 PHE cc_start: 0.7385 (t80) cc_final: 0.7167 (t80) REVERT: C 361 LEU cc_start: 0.8515 (mp) cc_final: 0.8100 (mp) REVERT: C 373 LYS cc_start: 0.8061 (ttpp) cc_final: 0.7787 (ttpp) REVERT: C 377 LYS cc_start: 0.8220 (tttp) cc_final: 0.7797 (tttp) REVERT: C 383 ARG cc_start: 0.7587 (ttt-90) cc_final: 0.7015 (ttp80) REVERT: C 395 PHE cc_start: 0.7932 (t80) cc_final: 0.7491 (t80) REVERT: C 407 GLN cc_start: 0.8383 (mt0) cc_final: 0.7972 (mt0) REVERT: C 409 LYS cc_start: 0.8171 (tptt) cc_final: 0.7691 (tptt) REVERT: C 418 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7422 (mm-30) REVERT: C 423 ASP cc_start: 0.7438 (p0) cc_final: 0.7155 (p0) REVERT: C 433 GLN cc_start: 0.8218 (mt0) cc_final: 0.7774 (mt0) REVERT: C 449 PRO cc_start: 0.8455 (Cg_exo) cc_final: 0.8209 (Cg_endo) REVERT: C 463 PHE cc_start: 0.8173 (t80) cc_final: 0.7785 (t80) REVERT: C 472 LEU cc_start: 0.8179 (mt) cc_final: 0.7930 (mt) REVERT: C 479 LYS cc_start: 0.8077 (mptt) cc_final: 0.7815 (mmtm) REVERT: C 480 ASP cc_start: 0.7040 (t0) cc_final: 0.6492 (t0) REVERT: C 486 ASP cc_start: 0.7793 (m-30) cc_final: 0.7578 (m-30) REVERT: C 494 PHE cc_start: 0.8804 (t80) cc_final: 0.8569 (t80) REVERT: C 496 LYS cc_start: 0.8779 (mttt) cc_final: 0.8415 (mttt) REVERT: C 498 PHE cc_start: 0.7539 (t80) cc_final: 0.6846 (t80) REVERT: D 8 GLN cc_start: 0.6947 (mt0) cc_final: 0.6462 (mt0) REVERT: D 10 MET cc_start: 0.7148 (mtm) cc_final: 0.6880 (mtm) REVERT: D 17 LYS cc_start: 0.7938 (tttt) cc_final: 0.7097 (tttt) REVERT: D 54 LEU cc_start: 0.7911 (mt) cc_final: 0.7608 (mt) REVERT: D 60 ARG cc_start: 0.7320 (mtt90) cc_final: 0.6952 (mtt90) REVERT: D 71 ILE cc_start: 0.7880 (mt) cc_final: 0.7677 (mt) REVERT: D 75 GLU cc_start: 0.7393 (tt0) cc_final: 0.6958 (tt0) REVERT: D 89 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7442 (mm-30) REVERT: D 92 LEU cc_start: 0.8321 (mt) cc_final: 0.7998 (mt) REVERT: D 120 ARG cc_start: 0.7595 (ttt180) cc_final: 0.6699 (ttt180) REVERT: D 133 GLU cc_start: 0.6707 (mt-10) cc_final: 0.6241 (mt-10) REVERT: D 136 GLU cc_start: 0.7478 (tt0) cc_final: 0.6670 (tt0) REVERT: D 197 ASP cc_start: 0.7541 (t0) cc_final: 0.7174 (t0) REVERT: D 199 TYR cc_start: 0.8134 (t80) cc_final: 0.7798 (t80) REVERT: D 202 MET cc_start: 0.7674 (mmt) cc_final: 0.7252 (mmt) REVERT: D 203 LYS cc_start: 0.8089 (mmmm) cc_final: 0.7451 (mmmm) REVERT: D 210 LYS cc_start: 0.7929 (mtmm) cc_final: 0.7542 (mtmm) REVERT: D 235 MET cc_start: 0.7592 (mtt) cc_final: 0.7013 (mmm) REVERT: D 237 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7374 (mt-10) REVERT: D 242 GLU cc_start: 0.7518 (mm-30) cc_final: 0.6963 (mm-30) REVERT: D 277 TYR cc_start: 0.7197 (m-80) cc_final: 0.6756 (m-80) REVERT: D 280 THR cc_start: 0.7138 (p) cc_final: 0.6154 (t) REVERT: D 283 THR cc_start: 0.8338 (m) cc_final: 0.8048 (p) REVERT: D 284 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7145 (mt-10) REVERT: D 303 ILE cc_start: 0.6836 (mt) cc_final: 0.6606 (mt) REVERT: D 304 GLN cc_start: 0.6375 (OUTLIER) cc_final: 0.5985 (mp-120) REVERT: D 315 ASP cc_start: 0.7353 (t70) cc_final: 0.7029 (t0) REVERT: D 320 THR cc_start: 0.8494 (m) cc_final: 0.8063 (p) REVERT: D 337 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7516 (mt-10) REVERT: D 341 TYR cc_start: 0.6287 (m-80) cc_final: 0.5765 (m-80) REVERT: D 352 ARG cc_start: 0.7983 (mtp180) cc_final: 0.7680 (mtp180) REVERT: D 357 GLU cc_start: 0.8343 (pt0) cc_final: 0.8065 (pt0) REVERT: D 361 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7532 (mm-30) REVERT: D 362 GLU cc_start: 0.7735 (pm20) cc_final: 0.7463 (pm20) REVERT: D 364 TYR cc_start: 0.8627 (t80) cc_final: 0.8326 (t80) REVERT: D 371 GLN cc_start: 0.8393 (mt0) cc_final: 0.8066 (mt0) REVERT: D 372 GLN cc_start: 0.8109 (mt0) cc_final: 0.7712 (mt0) REVERT: D 375 GLN cc_start: 0.8047 (tp40) cc_final: 0.7751 (tp40) REVERT: D 377 TYR cc_start: 0.8212 (t80) cc_final: 0.7954 (t80) REVERT: D 378 LYS cc_start: 0.8418 (tttt) cc_final: 0.7973 (tttt) REVERT: D 380 LEU cc_start: 0.8130 (mt) cc_final: 0.7837 (mt) REVERT: D 381 GLN cc_start: 0.7507 (pt0) cc_final: 0.7194 (pt0) REVERT: D 387 LEU cc_start: 0.8229 (mm) cc_final: 0.7991 (mm) REVERT: D 389 MET cc_start: 0.6660 (ttt) cc_final: 0.6144 (ttt) REVERT: D 391 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7418 (mm-30) REVERT: D 397 LYS cc_start: 0.8079 (tttt) cc_final: 0.7642 (tttt) REVERT: D 400 VAL cc_start: 0.8713 (t) cc_final: 0.8474 (m) REVERT: D 415 HIS cc_start: 0.7729 (m-70) cc_final: 0.7348 (m-70) REVERT: D 432 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7098 (mm-30) REVERT: D 435 ARG cc_start: 0.7084 (ttp80) cc_final: 0.6223 (ttp80) REVERT: D 438 LYS cc_start: 0.8406 (tttp) cc_final: 0.8178 (tttp) REVERT: D 439 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7429 (mm-30) REVERT: D 441 LEU cc_start: 0.8386 (mt) cc_final: 0.8155 (mt) REVERT: D 444 LYS cc_start: 0.7950 (mmtp) cc_final: 0.7448 (mmtp) REVERT: E 8 GLN cc_start: 0.7202 (mt0) cc_final: 0.6965 (tt0) REVERT: E 59 VAL cc_start: 0.7546 (t) cc_final: 0.7335 (p) REVERT: E 64 MET cc_start: 0.6880 (mmt) cc_final: 0.6592 (mmt) REVERT: E 67 THR cc_start: 0.7554 (p) cc_final: 0.7312 (p) REVERT: E 70 LEU cc_start: 0.7682 (mt) cc_final: 0.7344 (mt) REVERT: E 74 MET cc_start: 0.7493 (OUTLIER) cc_final: 0.7202 (ttm) REVERT: E 83 ILE cc_start: 0.7587 (mt) cc_final: 0.7384 (mt) REVERT: E 89 GLU cc_start: 0.7361 (mm-30) cc_final: 0.7011 (mm-30) REVERT: E 104 ASP cc_start: 0.7360 (m-30) cc_final: 0.6686 (p0) REVERT: E 106 GLU cc_start: 0.7748 (mt-10) cc_final: 0.6994 (mt-10) REVERT: E 131 GLU cc_start: 0.7153 (tt0) cc_final: 0.6936 (tm-30) REVERT: E 144 LEU cc_start: 0.8055 (tp) cc_final: 0.7845 (tp) REVERT: E 156 LEU cc_start: 0.7726 (mt) cc_final: 0.7480 (mt) REVERT: E 164 LYS cc_start: 0.7741 (mtpt) cc_final: 0.7436 (mtpt) REVERT: E 167 LEU cc_start: 0.8446 (tp) cc_final: 0.7829 (tp) REVERT: E 168 ILE cc_start: 0.8110 (mt) cc_final: 0.7819 (mt) REVERT: E 170 GLU cc_start: 0.7965 (tp30) cc_final: 0.7172 (tp30) REVERT: E 171 LEU cc_start: 0.8037 (mt) cc_final: 0.7689 (mt) REVERT: E 173 HIS cc_start: 0.8892 (t70) cc_final: 0.8494 (t70) REVERT: E 178 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7319 (mm-30) REVERT: E 193 ARG cc_start: 0.8115 (ttp80) cc_final: 0.7680 (tmm-80) REVERT: E 202 MET cc_start: 0.7597 (mmt) cc_final: 0.6557 (mmt) REVERT: E 203 LYS cc_start: 0.8545 (tppt) cc_final: 0.7896 (tppt) REVERT: E 213 MET cc_start: 0.6625 (mtp) cc_final: 0.6043 (mtp) REVERT: E 230 LEU cc_start: 0.8755 (mt) cc_final: 0.8444 (mt) REVERT: E 234 THR cc_start: 0.8709 (OUTLIER) cc_final: 0.8367 (p) REVERT: E 243 GLN cc_start: 0.7918 (mm110) cc_final: 0.7487 (mm110) REVERT: E 248 LEU cc_start: 0.6264 (OUTLIER) cc_final: 0.5842 (tt) REVERT: E 259 GLN cc_start: 0.8039 (tt0) cc_final: 0.7652 (tt0) REVERT: E 262 SER cc_start: 0.7865 (t) cc_final: 0.7364 (p) REVERT: E 271 MET cc_start: 0.7753 (mtp) cc_final: 0.7408 (mtp) REVERT: E 275 VAL cc_start: 0.8381 (OUTLIER) cc_final: 0.7585 (m) REVERT: E 277 TYR cc_start: 0.7689 (m-80) cc_final: 0.6734 (m-80) REVERT: E 278 GLN cc_start: 0.7881 (pm20) cc_final: 0.7297 (pm20) REVERT: E 283 THR cc_start: 0.8228 (p) cc_final: 0.7086 (p) REVERT: E 287 GLN cc_start: 0.7699 (mt0) cc_final: 0.7300 (mt0) REVERT: E 289 GLN cc_start: 0.7918 (mm-40) cc_final: 0.7148 (mm-40) REVERT: E 320 THR cc_start: 0.8241 (p) cc_final: 0.7796 (p) REVERT: E 324 HIS cc_start: 0.8336 (m90) cc_final: 0.7858 (m-70) REVERT: E 330 ASN cc_start: 0.7876 (m-40) cc_final: 0.7641 (m-40) REVERT: E 333 ARG cc_start: 0.7777 (ttm-80) cc_final: 0.6900 (ttm-80) REVERT: E 365 GLN cc_start: 0.8561 (mt0) cc_final: 0.8111 (mt0) REVERT: E 369 LYS cc_start: 0.8327 (mtmt) cc_final: 0.7965 (mtmt) REVERT: E 378 LYS cc_start: 0.8514 (ttmm) cc_final: 0.8302 (ttpt) REVERT: E 381 GLN cc_start: 0.7485 (mt0) cc_final: 0.7053 (mt0) REVERT: E 389 MET cc_start: 0.8140 (mmm) cc_final: 0.7800 (mmm) REVERT: E 406 ILE cc_start: 0.8678 (mt) cc_final: 0.8458 (mt) REVERT: E 415 HIS cc_start: 0.7696 (m-70) cc_final: 0.7486 (m90) REVERT: E 418 GLU cc_start: 0.7566 (tp30) cc_final: 0.6919 (tp30) REVERT: E 431 LYS cc_start: 0.8805 (ptmm) cc_final: 0.8254 (ptmm) REVERT: E 432 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7895 (mm-30) REVERT: E 437 PHE cc_start: 0.8689 (m-80) cc_final: 0.8121 (m-80) REVERT: E 439 GLU cc_start: 0.7627 (mm-30) cc_final: 0.6690 (mm-30) REVERT: E 445 TYR cc_start: 0.6984 (m-80) cc_final: 0.6469 (m-80) REVERT: E 454 ARG cc_start: 0.7721 (ttm-80) cc_final: 0.7260 (ttm-80) REVERT: E 458 ARG cc_start: 0.7268 (mtm110) cc_final: 0.6973 (mtm110) REVERT: E 460 GLU cc_start: 0.7596 (mp0) cc_final: 0.6986 (mp0) REVERT: F 10 MET cc_start: 0.7387 (mtm) cc_final: 0.6985 (mtm) REVERT: F 18 PHE cc_start: 0.7186 (m-80) cc_final: 0.6244 (m-80) REVERT: F 27 TYR cc_start: 0.7355 (m-80) cc_final: 0.6923 (m-80) REVERT: F 43 ASP cc_start: 0.7448 (p0) cc_final: 0.6644 (t70) REVERT: F 74 MET cc_start: 0.6547 (OUTLIER) cc_final: 0.6141 (mtt) REVERT: F 76 VAL cc_start: 0.7128 (t) cc_final: 0.6614 (p) REVERT: F 89 GLU cc_start: 0.7114 (tp30) cc_final: 0.6740 (tp30) REVERT: F 96 PHE cc_start: 0.7534 (m-80) cc_final: 0.7111 (m-80) REVERT: F 101 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7178 (mt-10) REVERT: F 109 ILE cc_start: 0.8300 (mt) cc_final: 0.8058 (mm) REVERT: F 131 GLU cc_start: 0.7243 (tt0) cc_final: 0.6930 (tm-30) REVERT: F 167 LEU cc_start: 0.8022 (tp) cc_final: 0.7697 (tp) REVERT: F 171 LEU cc_start: 0.8175 (mt) cc_final: 0.7716 (mt) REVERT: F 182 ILE cc_start: 0.7827 (mm) cc_final: 0.7588 (mm) REVERT: F 196 ASN cc_start: 0.8131 (t0) cc_final: 0.7795 (t0) REVERT: F 198 LEU cc_start: 0.8554 (tp) cc_final: 0.7796 (tp) REVERT: F 199 TYR cc_start: 0.8242 (t80) cc_final: 0.7702 (t80) REVERT: F 200 HIS cc_start: 0.8045 (m-70) cc_final: 0.7587 (m-70) REVERT: F 201 GLU cc_start: 0.7502 (tp30) cc_final: 0.6361 (tp30) REVERT: F 202 MET cc_start: 0.7674 (mmp) cc_final: 0.6826 (mmp) REVERT: F 203 LYS cc_start: 0.8040 (mtpp) cc_final: 0.6813 (mtpp) REVERT: F 220 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7231 (mm-30) REVERT: F 234 THR cc_start: 0.8591 (t) cc_final: 0.8258 (p) REVERT: F 235 MET cc_start: 0.8218 (mtt) cc_final: 0.7670 (mmm) REVERT: F 242 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7308 (mm-30) REVERT: F 248 LEU cc_start: 0.8169 (mt) cc_final: 0.7925 (mt) REVERT: F 254 ILE cc_start: 0.7800 (tp) cc_final: 0.7537 (tp) REVERT: F 268 LEU cc_start: 0.8497 (mt) cc_final: 0.8186 (mt) REVERT: F 273 SER cc_start: 0.8077 (OUTLIER) cc_final: 0.7850 (p) REVERT: F 278 GLN cc_start: 0.7980 (pm20) cc_final: 0.7614 (pm20) REVERT: F 280 THR cc_start: 0.7902 (p) cc_final: 0.7336 (t) REVERT: F 285 MET cc_start: 0.7598 (ttp) cc_final: 0.7197 (ttp) REVERT: F 287 GLN cc_start: 0.8066 (mt0) cc_final: 0.7742 (mt0) REVERT: F 290 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7384 (mm-30) REVERT: F 291 ARG cc_start: 0.8170 (mtp180) cc_final: 0.7720 (ttm110) REVERT: F 316 PRO cc_start: 0.8541 (Cg_exo) cc_final: 0.8293 (Cg_endo) REVERT: F 320 THR cc_start: 0.8379 (t) cc_final: 0.8063 (p) REVERT: F 323 SER cc_start: 0.8872 (m) cc_final: 0.8614 (p) REVERT: F 326 ASP cc_start: 0.7006 (m-30) cc_final: 0.6729 (m-30) REVERT: F 332 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6771 (mm-30) REVERT: F 334 LYS cc_start: 0.8290 (mttt) cc_final: 0.7856 (mttt) REVERT: F 338 MET cc_start: 0.7591 (ttm) cc_final: 0.7264 (ttm) REVERT: F 345 ASP cc_start: 0.7512 (t0) cc_final: 0.7129 (t0) REVERT: F 358 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.7762 (tp) REVERT: F 361 GLU cc_start: 0.7127 (tp30) cc_final: 0.6822 (tp30) REVERT: F 375 GLN cc_start: 0.8254 (tp40) cc_final: 0.7878 (tp40) REVERT: F 377 TYR cc_start: 0.8076 (t80) cc_final: 0.7647 (t80) REVERT: F 379 GLU cc_start: 0.8348 (mt-10) cc_final: 0.7741 (mt-10) REVERT: F 397 LYS cc_start: 0.8395 (tttm) cc_final: 0.8047 (tttm) REVERT: F 415 HIS cc_start: 0.8072 (m-70) cc_final: 0.7782 (m-70) REVERT: F 438 LYS cc_start: 0.8541 (tttt) cc_final: 0.8311 (tttt) REVERT: F 439 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7727 (mt-10) REVERT: G 11 LYS cc_start: 0.8361 (tptt) cc_final: 0.8086 (tptt) REVERT: G 14 ILE cc_start: 0.8318 (mt) cc_final: 0.7714 (mt) REVERT: G 15 ASN cc_start: 0.8335 (m-40) cc_final: 0.7888 (m-40) REVERT: G 18 LYS cc_start: 0.8408 (mttm) cc_final: 0.7821 (mttm) REVERT: G 27 MET cc_start: 0.7339 (mtp) cc_final: 0.6936 (mtp) REVERT: G 29 MET cc_start: 0.8527 (mmm) cc_final: 0.8208 (mmp) REVERT: G 41 ASN cc_start: 0.8448 (m110) cc_final: 0.8151 (m110) REVERT: G 49 MET cc_start: 0.7621 (mmt) cc_final: 0.7266 (mmt) REVERT: G 70 MET cc_start: 0.4799 (mmm) cc_final: 0.4378 (mmm) REVERT: G 87 ASP cc_start: 0.5130 (OUTLIER) cc_final: 0.4784 (t0) REVERT: G 129 PHE cc_start: 0.7926 (m-80) cc_final: 0.7649 (m-10) REVERT: G 132 ARG cc_start: 0.8277 (mpt180) cc_final: 0.7727 (mpt180) REVERT: G 187 THR cc_start: 0.7215 (OUTLIER) cc_final: 0.6862 (p) REVERT: G 188 GLU cc_start: 0.5848 (OUTLIER) cc_final: 0.5548 (tm-30) REVERT: G 243 ARG cc_start: 0.8863 (ttm110) cc_final: 0.8311 (ttm-80) REVERT: G 244 MET cc_start: 0.8415 (ttp) cc_final: 0.8057 (ttp) REVERT: G 247 MET cc_start: 0.8081 (mmm) cc_final: 0.7374 (mmm) REVERT: G 262 THR cc_start: 0.8028 (m) cc_final: 0.7711 (t) REVERT: G 263 LEU cc_start: 0.8004 (mt) cc_final: 0.7569 (mt) REVERT: G 266 ASN cc_start: 0.8037 (m-40) cc_final: 0.7640 (m-40) REVERT: G 267 ARG cc_start: 0.8059 (mtm-85) cc_final: 0.7710 (mtm-85) REVERT: G 273 ILE cc_start: 0.8032 (mt) cc_final: 0.7771 (mt) REVERT: G 275 GLN cc_start: 0.8206 (tt0) cc_final: 0.7748 (tt0) outliers start: 104 outliers final: 31 residues processed: 1253 average time/residue: 0.4028 time to fit residues: 744.6951 Evaluate side-chains 1204 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 1151 time to evaluate : 2.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 65 ASN Chi-restraints excluded: chain A residue 70 ASN Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 314 THR Chi-restraints excluded: chain A residue 362 SER Chi-restraints excluded: chain A residue 397 GLN Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain A residue 473 GLU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain B residue 86 ASP Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 375 MET Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain D residue 19 GLU Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 304 GLN Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 268 LEU Chi-restraints excluded: chain E residue 275 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 74 MET Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 273 SER Chi-restraints excluded: chain F residue 330 ASN Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 358 ILE Chi-restraints excluded: chain F residue 432 GLU Chi-restraints excluded: chain F residue 447 HIS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 102 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 261 optimal weight: 6.9990 chunk 234 optimal weight: 10.0000 chunk 130 optimal weight: 1.9990 chunk 80 optimal weight: 5.9990 chunk 158 optimal weight: 1.9990 chunk 125 optimal weight: 8.9990 chunk 242 optimal weight: 0.9990 chunk 94 optimal weight: 8.9990 chunk 147 optimal weight: 0.9980 chunk 180 optimal weight: 5.9990 chunk 281 optimal weight: 2.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 172 GLN A 186 GLN A 425 HIS ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 466 GLN ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 488 ASN B 185 ASN B 186 GLN ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 397 GLN B 469 GLN B 474 HIS B 488 ASN C 46 ASN ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 397 GLN ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 425 HIS C 466 GLN C 488 ASN D 33 GLN D 119 HIS D 217 GLN D 304 GLN D 324 HIS D 365 GLN D 419 GLN E 33 GLN E 375 GLN F 33 GLN F 173 HIS F 217 GLN F 423 GLN ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 110 HIS G 183 GLN G 285 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.2487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 24579 Z= 0.225 Angle : 0.660 6.886 33325 Z= 0.362 Chirality : 0.047 0.175 3836 Planarity : 0.005 0.070 4348 Dihedral : 9.767 89.542 3663 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 4.22 % Allowed : 17.51 % Favored : 78.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.29 (0.15), residues: 3104 helix: 0.98 (0.14), residues: 1240 sheet: 0.20 (0.22), residues: 506 loop : -0.46 (0.16), residues: 1358 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.002 HIS D 324 PHE 0.023 0.002 PHE A 236 TYR 0.023 0.002 TYR C 220 ARG 0.006 0.001 ARG F 115 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1299 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1191 time to evaluate : 2.546 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: A 27 ASP cc_start: 0.6945 (m-30) cc_final: 0.6541 (m-30) REVERT: A 33 GLN cc_start: 0.7243 (mt0) cc_final: 0.7011 (mt0) REVERT: A 47 VAL cc_start: 0.8111 (OUTLIER) cc_final: 0.7799 (m) REVERT: A 48 MET cc_start: 0.7737 (mtm) cc_final: 0.7415 (mtm) REVERT: A 54 GLU cc_start: 0.7645 (pt0) cc_final: 0.7401 (pt0) REVERT: A 67 GLU cc_start: 0.7146 (mm-30) cc_final: 0.6719 (mm-30) REVERT: A 83 LYS cc_start: 0.8010 (mttt) cc_final: 0.7582 (mttt) REVERT: A 87 GLU cc_start: 0.7578 (pt0) cc_final: 0.7159 (pt0) REVERT: A 88 VAL cc_start: 0.7458 (p) cc_final: 0.7172 (t) REVERT: A 109 ASN cc_start: 0.8105 (t0) cc_final: 0.7548 (t0) REVERT: A 111 LEU cc_start: 0.8025 (mt) cc_final: 0.7695 (mt) REVERT: A 113 GLN cc_start: 0.7925 (mt0) cc_final: 0.7199 (mt0) REVERT: A 144 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7748 (pt0) REVERT: A 170 ASP cc_start: 0.6469 (t0) cc_final: 0.6068 (m-30) REVERT: A 173 THR cc_start: 0.7906 (m) cc_final: 0.7542 (p) REVERT: A 180 ILE cc_start: 0.7879 (mt) cc_final: 0.7633 (pt) REVERT: A 185 ASN cc_start: 0.8658 (t0) cc_final: 0.8213 (t0) REVERT: A 191 MET cc_start: 0.7305 (tpp) cc_final: 0.6754 (tpp) REVERT: A 192 ILE cc_start: 0.7862 (mt) cc_final: 0.7017 (mt) REVERT: A 195 TYR cc_start: 0.7301 (t80) cc_final: 0.7063 (t80) REVERT: A 210 GLU cc_start: 0.8295 (mm-30) cc_final: 0.7715 (mm-30) REVERT: A 214 LYS cc_start: 0.8492 (ttpt) cc_final: 0.8139 (ttpt) REVERT: A 224 VAL cc_start: 0.7452 (t) cc_final: 0.7168 (p) REVERT: A 245 MET cc_start: 0.7683 (mtt) cc_final: 0.7133 (mtt) REVERT: A 255 HIS cc_start: 0.7674 (m-70) cc_final: 0.7415 (m-70) REVERT: A 266 GLN cc_start: 0.8495 (tt0) cc_final: 0.8139 (tm-30) REVERT: A 271 ARG cc_start: 0.8168 (ttp-170) cc_final: 0.7918 (ttp-170) REVERT: A 272 GLU cc_start: 0.8223 (mt-10) cc_final: 0.7820 (mt-10) REVERT: A 277 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8277 (mp) REVERT: A 284 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.6565 (mp0) REVERT: A 286 TYR cc_start: 0.7948 (m-80) cc_final: 0.7175 (m-80) REVERT: A 299 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7803 (mt-10) REVERT: A 300 ARG cc_start: 0.7293 (mtt180) cc_final: 0.6989 (mtt180) REVERT: A 319 VAL cc_start: 0.6976 (t) cc_final: 0.6283 (m) REVERT: A 346 SER cc_start: 0.8194 (p) cc_final: 0.7964 (p) REVERT: A 354 ARG cc_start: 0.7522 (mtt90) cc_final: 0.6948 (mtt90) REVERT: A 365 ARG cc_start: 0.7573 (mmt-90) cc_final: 0.7057 (mmt90) REVERT: A 375 MET cc_start: 0.8209 (tpp) cc_final: 0.7882 (tpp) REVERT: A 377 LYS cc_start: 0.8114 (tttp) cc_final: 0.7577 (tttp) REVERT: A 391 GLU cc_start: 0.7985 (tp30) cc_final: 0.7542 (tp30) REVERT: A 397 GLN cc_start: 0.7652 (pt0) cc_final: 0.7394 (pt0) REVERT: A 409 LYS cc_start: 0.8202 (mttt) cc_final: 0.7949 (mtmm) REVERT: A 418 GLU cc_start: 0.7997 (mm-30) cc_final: 0.7315 (mt-10) REVERT: A 420 LEU cc_start: 0.7929 (mt) cc_final: 0.7680 (mt) REVERT: A 425 HIS cc_start: 0.8052 (m90) cc_final: 0.7751 (m90) REVERT: A 440 LEU cc_start: 0.8682 (tp) cc_final: 0.8348 (tp) REVERT: A 450 VAL cc_start: 0.7665 (t) cc_final: 0.7072 (p) REVERT: A 460 PHE cc_start: 0.8108 (t80) cc_final: 0.7741 (t80) REVERT: A 461 TYR cc_start: 0.7657 (m-80) cc_final: 0.7279 (m-80) REVERT: A 472 LEU cc_start: 0.8382 (mt) cc_final: 0.8153 (pp) REVERT: B 33 GLN cc_start: 0.7333 (mt0) cc_final: 0.6829 (mt0) REVERT: B 48 MET cc_start: 0.7690 (mtm) cc_final: 0.7271 (mtm) REVERT: B 51 GLU cc_start: 0.7158 (tt0) cc_final: 0.6787 (tt0) REVERT: B 53 VAL cc_start: 0.8208 (OUTLIER) cc_final: 0.7683 (p) REVERT: B 54 GLU cc_start: 0.7361 (pt0) cc_final: 0.6783 (pt0) REVERT: B 55 PHE cc_start: 0.8287 (m-80) cc_final: 0.8074 (m-10) REVERT: B 60 MET cc_start: 0.7273 (mmt) cc_final: 0.6903 (mmt) REVERT: B 87 GLU cc_start: 0.6007 (tp30) cc_final: 0.5470 (tp30) REVERT: B 93 ARG cc_start: 0.6534 (ptt180) cc_final: 0.6140 (ptt180) REVERT: B 94 ILE cc_start: 0.8022 (mm) cc_final: 0.7464 (mm) REVERT: B 96 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6764 (mt-10) REVERT: B 124 THR cc_start: 0.8654 (t) cc_final: 0.8033 (m) REVERT: B 129 ILE cc_start: 0.7285 (OUTLIER) cc_final: 0.6692 (mp) REVERT: B 140 ARG cc_start: 0.6867 (OUTLIER) cc_final: 0.6570 (ttt90) REVERT: B 141 SER cc_start: 0.7761 (p) cc_final: 0.7369 (t) REVERT: B 144 GLU cc_start: 0.7249 (pt0) cc_final: 0.6766 (pt0) REVERT: B 163 GLN cc_start: 0.7547 (tt0) cc_final: 0.7303 (tt0) REVERT: B 164 ARG cc_start: 0.6919 (mtm180) cc_final: 0.6485 (mtm180) REVERT: B 165 GLU cc_start: 0.6667 (tp30) cc_final: 0.6069 (tp30) REVERT: B 185 ASN cc_start: 0.8593 (OUTLIER) cc_final: 0.7992 (m-40) REVERT: B 190 ASN cc_start: 0.7767 (m-40) cc_final: 0.7244 (t0) REVERT: B 192 ILE cc_start: 0.7490 (mt) cc_final: 0.7130 (mm) REVERT: B 202 GLU cc_start: 0.7867 (tp30) cc_final: 0.7584 (tp30) REVERT: B 206 ARG cc_start: 0.7910 (ttt180) cc_final: 0.7256 (tpp80) REVERT: B 230 GLN cc_start: 0.8056 (mm-40) cc_final: 0.7704 (mp10) REVERT: B 247 GLU cc_start: 0.7677 (pt0) cc_final: 0.7310 (pt0) REVERT: B 248 TYR cc_start: 0.7848 (t80) cc_final: 0.7376 (t80) REVERT: B 250 MET cc_start: 0.7657 (ttp) cc_final: 0.7034 (ttp) REVERT: B 252 LYS cc_start: 0.8435 (mtpp) cc_final: 0.8005 (mtmt) REVERT: B 255 HIS cc_start: 0.6263 (m90) cc_final: 0.5949 (m90) REVERT: B 286 TYR cc_start: 0.7921 (m-80) cc_final: 0.7680 (m-80) REVERT: B 293 LEU cc_start: 0.8117 (tp) cc_final: 0.7779 (tp) REVERT: B 298 LEU cc_start: 0.8599 (mt) cc_final: 0.8338 (mt) REVERT: B 299 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7787 (mm-30) REVERT: B 300 ARG cc_start: 0.7860 (mtt180) cc_final: 0.7609 (mtt180) REVERT: B 313 LEU cc_start: 0.8550 (tp) cc_final: 0.7851 (tp) REVERT: B 339 ASP cc_start: 0.7192 (m-30) cc_final: 0.6785 (m-30) REVERT: B 341 GLN cc_start: 0.7307 (pm20) cc_final: 0.7060 (pm20) REVERT: B 343 PHE cc_start: 0.7741 (t80) cc_final: 0.7469 (t80) REVERT: B 358 ASN cc_start: 0.8194 (t0) cc_final: 0.7930 (t0) REVERT: B 375 MET cc_start: 0.7666 (tpp) cc_final: 0.7278 (tpp) REVERT: B 377 LYS cc_start: 0.8409 (tttp) cc_final: 0.7938 (tttp) REVERT: B 407 GLN cc_start: 0.8122 (mt0) cc_final: 0.7894 (mt0) REVERT: B 409 LYS cc_start: 0.8819 (tptt) cc_final: 0.8169 (tptt) REVERT: B 421 LYS cc_start: 0.8003 (mttt) cc_final: 0.7514 (mttt) REVERT: B 424 LEU cc_start: 0.7710 (tp) cc_final: 0.7332 (tp) REVERT: B 456 PHE cc_start: 0.7819 (t80) cc_final: 0.7270 (t80) REVERT: B 461 TYR cc_start: 0.7957 (m-80) cc_final: 0.7746 (m-80) REVERT: C 33 GLN cc_start: 0.6665 (mt0) cc_final: 0.6442 (mt0) REVERT: C 83 LYS cc_start: 0.7058 (mttt) cc_final: 0.6774 (mmtt) REVERT: C 93 ARG cc_start: 0.7233 (ptt180) cc_final: 0.6945 (ptt180) REVERT: C 96 GLU cc_start: 0.6818 (mt-10) cc_final: 0.6547 (mt-10) REVERT: C 126 THR cc_start: 0.7817 (p) cc_final: 0.7464 (p) REVERT: C 132 ARG cc_start: 0.7530 (mtt-85) cc_final: 0.7040 (mtt-85) REVERT: C 143 HIS cc_start: 0.6952 (p-80) cc_final: 0.6600 (p-80) REVERT: C 200 GLN cc_start: 0.7132 (mm-40) cc_final: 0.6178 (mm-40) REVERT: C 201 LYS cc_start: 0.7619 (ttpt) cc_final: 0.7205 (ttpt) REVERT: C 202 GLU cc_start: 0.7926 (tp30) cc_final: 0.7636 (tp30) REVERT: C 230 GLN cc_start: 0.7627 (mm-40) cc_final: 0.7095 (mp10) REVERT: C 245 MET cc_start: 0.7964 (mtt) cc_final: 0.7735 (mtt) REVERT: C 247 GLU cc_start: 0.7780 (pt0) cc_final: 0.7537 (pt0) REVERT: C 250 MET cc_start: 0.7518 (ttp) cc_final: 0.6747 (ttp) REVERT: C 263 LEU cc_start: 0.7948 (mt) cc_final: 0.7591 (mt) REVERT: C 265 LYS cc_start: 0.8420 (mttp) cc_final: 0.7783 (mttp) REVERT: C 271 ARG cc_start: 0.8073 (ttp-170) cc_final: 0.7483 (ttm110) REVERT: C 272 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7404 (mt-10) REVERT: C 276 LEU cc_start: 0.8478 (mt) cc_final: 0.8246 (mt) REVERT: C 277 LEU cc_start: 0.8512 (mt) cc_final: 0.8235 (mt) REVERT: C 279 ARG cc_start: 0.8020 (mtt180) cc_final: 0.7791 (mtt90) REVERT: C 283 ARG cc_start: 0.7717 (ttm170) cc_final: 0.7359 (ttm170) REVERT: C 284 GLU cc_start: 0.7657 (mm-30) cc_final: 0.6957 (mm-30) REVERT: C 286 TYR cc_start: 0.7584 (m-80) cc_final: 0.6773 (m-10) REVERT: C 296 ARG cc_start: 0.7684 (mtm110) cc_final: 0.7436 (ttm110) REVERT: C 313 LEU cc_start: 0.7770 (tp) cc_final: 0.6776 (tp) REVERT: C 333 ASN cc_start: 0.8488 (m-40) cc_final: 0.8062 (m110) REVERT: C 349 PHE cc_start: 0.7492 (t80) cc_final: 0.7231 (t80) REVERT: C 354 ARG cc_start: 0.7203 (mtt90) cc_final: 0.6642 (mtt90) REVERT: C 361 LEU cc_start: 0.8550 (mp) cc_final: 0.8130 (mp) REVERT: C 373 LYS cc_start: 0.7982 (ttpp) cc_final: 0.7648 (ttpp) REVERT: C 375 MET cc_start: 0.7143 (ttp) cc_final: 0.6900 (tpp) REVERT: C 377 LYS cc_start: 0.8361 (tttp) cc_final: 0.7919 (tttp) REVERT: C 410 LEU cc_start: 0.8075 (mt) cc_final: 0.7810 (mt) REVERT: C 417 VAL cc_start: 0.8221 (OUTLIER) cc_final: 0.7692 (p) REVERT: C 418 GLU cc_start: 0.8137 (mm-30) cc_final: 0.6898 (mm-30) REVERT: C 421 LYS cc_start: 0.7670 (mttp) cc_final: 0.6993 (mttp) REVERT: C 430 VAL cc_start: 0.7694 (p) cc_final: 0.7280 (m) REVERT: C 433 GLN cc_start: 0.8238 (mt0) cc_final: 0.7792 (mt0) REVERT: C 455 ARG cc_start: 0.8561 (ttp80) cc_final: 0.8309 (ttp80) REVERT: C 463 PHE cc_start: 0.8494 (t80) cc_final: 0.8166 (t80) REVERT: C 480 ASP cc_start: 0.6912 (t0) cc_final: 0.6479 (t0) REVERT: C 489 LYS cc_start: 0.8288 (tttt) cc_final: 0.7885 (tttt) REVERT: C 494 PHE cc_start: 0.8822 (t80) cc_final: 0.8600 (t80) REVERT: C 496 LYS cc_start: 0.8772 (mttt) cc_final: 0.8448 (mttt) REVERT: C 498 PHE cc_start: 0.7801 (t80) cc_final: 0.6579 (t80) REVERT: D 8 GLN cc_start: 0.7143 (mt0) cc_final: 0.6640 (mt0) REVERT: D 17 LYS cc_start: 0.7885 (tttt) cc_final: 0.7062 (tttt) REVERT: D 60 ARG cc_start: 0.7431 (mtt90) cc_final: 0.7078 (mtt180) REVERT: D 71 ILE cc_start: 0.7779 (mt) cc_final: 0.7413 (mt) REVERT: D 75 GLU cc_start: 0.7447 (tt0) cc_final: 0.7079 (tt0) REVERT: D 92 LEU cc_start: 0.8084 (mt) cc_final: 0.7879 (mt) REVERT: D 120 ARG cc_start: 0.7717 (ttt180) cc_final: 0.6927 (ttt180) REVERT: D 133 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6206 (mt-10) REVERT: D 145 LEU cc_start: 0.7999 (mt) cc_final: 0.7710 (mt) REVERT: D 150 LYS cc_start: 0.8282 (ttpt) cc_final: 0.7572 (ttpt) REVERT: D 172 ILE cc_start: 0.8277 (mt) cc_final: 0.8072 (mt) REVERT: D 185 PHE cc_start: 0.6790 (t80) cc_final: 0.6245 (t80) REVERT: D 197 ASP cc_start: 0.7479 (t0) cc_final: 0.7125 (t0) REVERT: D 199 TYR cc_start: 0.8232 (t80) cc_final: 0.7924 (t80) REVERT: D 202 MET cc_start: 0.7916 (mmt) cc_final: 0.7419 (mmt) REVERT: D 203 LYS cc_start: 0.8173 (mmmm) cc_final: 0.7505 (mmmm) REVERT: D 210 LYS cc_start: 0.7632 (mtmm) cc_final: 0.7360 (mtmm) REVERT: D 233 LEU cc_start: 0.8350 (tp) cc_final: 0.8063 (tp) REVERT: D 235 MET cc_start: 0.7766 (mtt) cc_final: 0.7319 (mmm) REVERT: D 239 PHE cc_start: 0.8318 (m-80) cc_final: 0.7907 (m-80) REVERT: D 242 GLU cc_start: 0.7681 (mm-30) cc_final: 0.7099 (mm-30) REVERT: D 243 GLN cc_start: 0.8173 (mm-40) cc_final: 0.7686 (mm-40) REVERT: D 268 LEU cc_start: 0.8306 (mt) cc_final: 0.7886 (mt) REVERT: D 277 TYR cc_start: 0.7463 (m-80) cc_final: 0.6946 (m-80) REVERT: D 284 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7254 (mt-10) REVERT: D 290 GLU cc_start: 0.7489 (mm-30) cc_final: 0.6970 (mt-10) REVERT: D 291 ARG cc_start: 0.8217 (mtm180) cc_final: 0.7802 (mtm180) REVERT: D 306 ILE cc_start: 0.7922 (mp) cc_final: 0.7248 (pt) REVERT: D 315 ASP cc_start: 0.7177 (t70) cc_final: 0.6920 (t0) REVERT: D 337 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7953 (mt-10) REVERT: D 341 TYR cc_start: 0.6588 (m-80) cc_final: 0.6204 (m-80) REVERT: D 351 SER cc_start: 0.7804 (m) cc_final: 0.7572 (m) REVERT: D 357 GLU cc_start: 0.8230 (pt0) cc_final: 0.7972 (pt0) REVERT: D 361 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7452 (mm-30) REVERT: D 364 TYR cc_start: 0.8528 (t80) cc_final: 0.8122 (t80) REVERT: D 371 GLN cc_start: 0.8305 (mt0) cc_final: 0.7893 (mt0) REVERT: D 375 GLN cc_start: 0.8232 (tp40) cc_final: 0.7944 (tp40) REVERT: D 377 TYR cc_start: 0.8365 (t80) cc_final: 0.8163 (t80) REVERT: D 378 LYS cc_start: 0.8637 (tttt) cc_final: 0.8421 (tttt) REVERT: D 380 LEU cc_start: 0.7991 (mt) cc_final: 0.7645 (mt) REVERT: D 382 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7676 (t0) REVERT: D 391 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7422 (mm-30) REVERT: D 397 LYS cc_start: 0.8128 (tttt) cc_final: 0.7674 (tttt) REVERT: D 400 VAL cc_start: 0.8714 (t) cc_final: 0.8449 (m) REVERT: D 415 HIS cc_start: 0.7834 (m-70) cc_final: 0.7513 (m-70) REVERT: D 432 GLU cc_start: 0.7610 (mm-30) cc_final: 0.6397 (mm-30) REVERT: D 435 ARG cc_start: 0.7546 (ttp80) cc_final: 0.6504 (ttp80) REVERT: D 438 LYS cc_start: 0.8478 (tttp) cc_final: 0.7935 (tttp) REVERT: D 439 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7537 (mm-30) REVERT: D 442 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7895 (mt-10) REVERT: D 450 GLU cc_start: 0.7486 (pt0) cc_final: 0.7021 (pt0) REVERT: E 3 ARG cc_start: 0.7344 (mtm-85) cc_final: 0.7137 (mtm-85) REVERT: E 16 VAL cc_start: 0.7320 (t) cc_final: 0.6983 (p) REVERT: E 32 ILE cc_start: 0.7335 (mt) cc_final: 0.6804 (mt) REVERT: E 47 THR cc_start: 0.7485 (t) cc_final: 0.7146 (m) REVERT: E 64 MET cc_start: 0.6678 (mmt) cc_final: 0.6319 (mmt) REVERT: E 67 THR cc_start: 0.7765 (p) cc_final: 0.7417 (t) REVERT: E 70 LEU cc_start: 0.7686 (mt) cc_final: 0.7395 (mt) REVERT: E 74 MET cc_start: 0.7180 (OUTLIER) cc_final: 0.6695 (ttm) REVERT: E 89 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6752 (mm-30) REVERT: E 114 ARG cc_start: 0.6704 (ptm-80) cc_final: 0.5825 (ptm-80) REVERT: E 116 ASP cc_start: 0.7088 (m-30) cc_final: 0.6329 (m-30) REVERT: E 131 GLU cc_start: 0.7033 (tt0) cc_final: 0.6745 (tm-30) REVERT: E 133 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7369 (mt-10) REVERT: E 150 LYS cc_start: 0.8212 (mttt) cc_final: 0.8010 (mttt) REVERT: E 164 LYS cc_start: 0.7628 (mtpt) cc_final: 0.7143 (mtpt) REVERT: E 167 LEU cc_start: 0.8452 (tp) cc_final: 0.8233 (tp) REVERT: E 168 ILE cc_start: 0.8177 (mt) cc_final: 0.7955 (mt) REVERT: E 170 GLU cc_start: 0.8119 (tp30) cc_final: 0.7260 (tp30) REVERT: E 178 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7524 (mm-30) REVERT: E 193 ARG cc_start: 0.7816 (ttp80) cc_final: 0.7384 (tmm-80) REVERT: E 202 MET cc_start: 0.7878 (mmt) cc_final: 0.6947 (mmt) REVERT: E 203 LYS cc_start: 0.8483 (tppt) cc_final: 0.7930 (tppt) REVERT: E 213 MET cc_start: 0.6700 (mtp) cc_final: 0.6008 (mtp) REVERT: E 214 VAL cc_start: 0.7419 (t) cc_final: 0.6950 (p) REVERT: E 230 LEU cc_start: 0.8571 (mt) cc_final: 0.8181 (mt) REVERT: E 234 THR cc_start: 0.8679 (OUTLIER) cc_final: 0.8263 (p) REVERT: E 235 MET cc_start: 0.8425 (mtt) cc_final: 0.8137 (mtt) REVERT: E 237 GLU cc_start: 0.8106 (tt0) cc_final: 0.7804 (mt-10) REVERT: E 238 TYR cc_start: 0.8175 (t80) cc_final: 0.7867 (t80) REVERT: E 248 LEU cc_start: 0.6357 (OUTLIER) cc_final: 0.5920 (tt) REVERT: E 255 PHE cc_start: 0.7793 (t80) cc_final: 0.7563 (t80) REVERT: E 271 MET cc_start: 0.7632 (mtp) cc_final: 0.7275 (mtp) REVERT: E 275 VAL cc_start: 0.8509 (m) cc_final: 0.7685 (m) REVERT: E 277 TYR cc_start: 0.7631 (m-80) cc_final: 0.6709 (m-80) REVERT: E 278 GLN cc_start: 0.7675 (pm20) cc_final: 0.7105 (pm20) REVERT: E 283 THR cc_start: 0.8020 (p) cc_final: 0.6464 (t) REVERT: E 284 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7061 (mp0) REVERT: E 287 GLN cc_start: 0.7818 (mt0) cc_final: 0.7267 (mt0) REVERT: E 289 GLN cc_start: 0.7951 (mm-40) cc_final: 0.7692 (mm-40) REVERT: E 291 ARG cc_start: 0.8040 (mtp180) cc_final: 0.7666 (mtp180) REVERT: E 313 TYR cc_start: 0.7523 (m-80) cc_final: 0.7302 (m-80) REVERT: E 316 PRO cc_start: 0.7924 (Cg_exo) cc_final: 0.7522 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7814 (ttm-80) cc_final: 0.7017 (ttm-80) REVERT: E 365 GLN cc_start: 0.8589 (mt0) cc_final: 0.8147 (mt0) REVERT: E 369 LYS cc_start: 0.8422 (mtmt) cc_final: 0.7880 (mtmt) REVERT: E 372 GLN cc_start: 0.8243 (mt0) cc_final: 0.7852 (mt0) REVERT: E 378 LYS cc_start: 0.8367 (ttmm) cc_final: 0.8033 (ttpt) REVERT: E 381 GLN cc_start: 0.7743 (mt0) cc_final: 0.7202 (mt0) REVERT: E 389 MET cc_start: 0.8277 (mmm) cc_final: 0.7896 (mmm) REVERT: E 404 ARG cc_start: 0.8387 (mtp85) cc_final: 0.7965 (mtp85) REVERT: E 418 GLU cc_start: 0.7630 (tp30) cc_final: 0.7091 (tp30) REVERT: E 437 PHE cc_start: 0.8733 (m-80) cc_final: 0.8084 (m-80) REVERT: E 445 TYR cc_start: 0.7329 (m-80) cc_final: 0.6679 (m-80) REVERT: E 454 ARG cc_start: 0.7876 (ttm-80) cc_final: 0.7269 (ttm-80) REVERT: E 458 ARG cc_start: 0.7389 (mtm110) cc_final: 0.6828 (mtm110) REVERT: E 460 GLU cc_start: 0.7847 (mp0) cc_final: 0.7510 (mp0) REVERT: F 27 TYR cc_start: 0.7947 (m-80) cc_final: 0.7291 (m-80) REVERT: F 31 LYS cc_start: 0.7214 (mmtp) cc_final: 0.6920 (mmtp) REVERT: F 43 ASP cc_start: 0.7527 (p0) cc_final: 0.6911 (t70) REVERT: F 54 LEU cc_start: 0.7593 (tt) cc_final: 0.7362 (tt) REVERT: F 76 VAL cc_start: 0.7171 (t) cc_final: 0.6703 (p) REVERT: F 89 GLU cc_start: 0.7236 (tp30) cc_final: 0.6799 (tp30) REVERT: F 101 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7296 (mt-10) REVERT: F 114 ARG cc_start: 0.7144 (ttp-170) cc_final: 0.6335 (ttp-170) REVERT: F 120 ARG cc_start: 0.7650 (OUTLIER) cc_final: 0.6666 (ptm-80) REVERT: F 150 LYS cc_start: 0.7848 (ttmt) cc_final: 0.7501 (ttmt) REVERT: F 153 LYS cc_start: 0.7518 (mttp) cc_final: 0.6950 (mttp) REVERT: F 182 ILE cc_start: 0.7790 (mm) cc_final: 0.7587 (mm) REVERT: F 198 LEU cc_start: 0.8444 (tp) cc_final: 0.7969 (tp) REVERT: F 199 TYR cc_start: 0.8255 (t80) cc_final: 0.8005 (t80) REVERT: F 201 GLU cc_start: 0.7345 (tp30) cc_final: 0.6551 (tp30) REVERT: F 202 MET cc_start: 0.7910 (mmp) cc_final: 0.7141 (mmp) REVERT: F 220 GLU cc_start: 0.7532 (mm-30) cc_final: 0.7297 (mm-30) REVERT: F 234 THR cc_start: 0.8755 (t) cc_final: 0.8531 (p) REVERT: F 242 GLU cc_start: 0.7869 (mm-30) cc_final: 0.7551 (mm-30) REVERT: F 248 LEU cc_start: 0.8083 (mt) cc_final: 0.7761 (mt) REVERT: F 277 TYR cc_start: 0.7179 (m-80) cc_final: 0.6826 (m-80) REVERT: F 278 GLN cc_start: 0.7741 (pm20) cc_final: 0.7488 (pm20) REVERT: F 280 THR cc_start: 0.8167 (p) cc_final: 0.7163 (t) REVERT: F 285 MET cc_start: 0.7836 (ttp) cc_final: 0.7574 (ttp) REVERT: F 287 GLN cc_start: 0.8088 (mt0) cc_final: 0.7801 (mt0) REVERT: F 288 LEU cc_start: 0.8202 (tp) cc_final: 0.8001 (tp) REVERT: F 291 ARG cc_start: 0.8137 (mtp180) cc_final: 0.7737 (mtp180) REVERT: F 308 VAL cc_start: 0.7669 (OUTLIER) cc_final: 0.7268 (p) REVERT: F 320 THR cc_start: 0.8076 (t) cc_final: 0.7796 (p) REVERT: F 326 ASP cc_start: 0.7169 (m-30) cc_final: 0.6867 (m-30) REVERT: F 334 LYS cc_start: 0.8049 (mttt) cc_final: 0.7549 (mttt) REVERT: F 341 TYR cc_start: 0.7397 (m-80) cc_final: 0.7007 (m-80) REVERT: F 345 ASP cc_start: 0.7613 (t0) cc_final: 0.7283 (t0) REVERT: F 351 SER cc_start: 0.7828 (OUTLIER) cc_final: 0.7589 (m) REVERT: F 361 GLU cc_start: 0.6762 (tp30) cc_final: 0.6457 (tp30) REVERT: F 362 GLU cc_start: 0.7341 (tp30) cc_final: 0.7059 (tp30) REVERT: F 365 GLN cc_start: 0.8303 (tp40) cc_final: 0.7739 (tp40) REVERT: F 378 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8451 (ttpt) REVERT: F 379 GLU cc_start: 0.8288 (mt-10) cc_final: 0.7919 (mt-10) REVERT: F 397 LYS cc_start: 0.8446 (tttm) cc_final: 0.8117 (tttm) REVERT: F 439 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7871 (mt-10) REVERT: F 447 HIS cc_start: 0.7503 (p-80) cc_final: 0.7262 (p-80) REVERT: G 11 LYS cc_start: 0.8481 (tptt) cc_final: 0.8136 (tptt) REVERT: G 14 ILE cc_start: 0.7920 (mt) cc_final: 0.7519 (mt) REVERT: G 15 ASN cc_start: 0.7989 (m-40) cc_final: 0.7615 (m-40) REVERT: G 18 LYS cc_start: 0.8240 (mttm) cc_final: 0.7730 (mttm) REVERT: G 27 MET cc_start: 0.7567 (mtp) cc_final: 0.7154 (mtp) REVERT: G 29 MET cc_start: 0.8592 (mmm) cc_final: 0.8226 (mmp) REVERT: G 70 MET cc_start: 0.4738 (mmm) cc_final: 0.4408 (mmm) REVERT: G 87 ASP cc_start: 0.5058 (OUTLIER) cc_final: 0.4759 (t0) REVERT: G 95 ASN cc_start: 0.7924 (OUTLIER) cc_final: 0.7546 (m-40) REVERT: G 134 MET cc_start: 0.5263 (mtm) cc_final: 0.4928 (mtm) REVERT: G 145 ASP cc_start: 0.7246 (m-30) cc_final: 0.6856 (m-30) REVERT: G 146 GLN cc_start: 0.7780 (OUTLIER) cc_final: 0.7185 (pp30) REVERT: G 187 THR cc_start: 0.7000 (OUTLIER) cc_final: 0.6623 (p) REVERT: G 256 GLU cc_start: 0.7943 (tp30) cc_final: 0.7729 (tp30) REVERT: G 259 ARG cc_start: 0.8195 (ptm-80) cc_final: 0.7725 (ptm-80) REVERT: G 262 THR cc_start: 0.8095 (m) cc_final: 0.7571 (m) REVERT: G 263 LEU cc_start: 0.8162 (mt) cc_final: 0.7579 (mt) REVERT: G 267 ARG cc_start: 0.8093 (mtm-85) cc_final: 0.7679 (mtm-85) REVERT: G 275 GLN cc_start: 0.8060 (tt0) cc_final: 0.7651 (tt0) outliers start: 108 outliers final: 54 residues processed: 1233 average time/residue: 0.3980 time to fit residues: 728.8168 Evaluate side-chains 1254 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 1179 time to evaluate : 2.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 236 PHE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 473 GLU Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 168 ILE Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain C residue 470 HIS Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 164 LYS Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 359 VAL Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 461 GLU Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 213 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 259 GLN Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 330 ASN Chi-restraints excluded: chain F residue 351 SER Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 432 GLU Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 95 ASN Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 189 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 156 optimal weight: 20.0000 chunk 87 optimal weight: 6.9990 chunk 234 optimal weight: 2.9990 chunk 191 optimal weight: 20.0000 chunk 77 optimal weight: 0.3980 chunk 282 optimal weight: 5.9990 chunk 304 optimal weight: 9.9990 chunk 251 optimal weight: 2.9990 chunk 279 optimal weight: 3.9990 chunk 96 optimal weight: 0.9990 chunk 226 optimal weight: 6.9990 overall best weight: 2.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 469 GLN B 185 ASN ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN D 259 GLN E 415 HIS F 324 HIS ** G 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 266 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7000 moved from start: 0.3312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 24579 Z= 0.221 Angle : 0.594 8.709 33325 Z= 0.326 Chirality : 0.046 0.218 3836 Planarity : 0.005 0.051 4348 Dihedral : 8.887 89.642 3604 Min Nonbonded Distance : 1.806 Molprobity Statistics. All-atom Clashscore : 9.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 4.89 % Allowed : 20.68 % Favored : 74.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.15), residues: 3104 helix: 1.14 (0.15), residues: 1252 sheet: 0.29 (0.22), residues: 539 loop : -0.40 (0.17), residues: 1313 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS C 425 PHE 0.032 0.002 PHE B 494 TYR 0.031 0.002 TYR G 103 ARG 0.006 0.000 ARG G 243 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1329 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1204 time to evaluate : 2.623 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: A 27 ASP cc_start: 0.7067 (m-30) cc_final: 0.6662 (m-30) REVERT: A 47 VAL cc_start: 0.8155 (OUTLIER) cc_final: 0.7822 (m) REVERT: A 48 MET cc_start: 0.7629 (mtm) cc_final: 0.7311 (mtm) REVERT: A 54 GLU cc_start: 0.7594 (pt0) cc_final: 0.7324 (pt0) REVERT: A 83 LYS cc_start: 0.8074 (mttt) cc_final: 0.7644 (mttt) REVERT: A 88 VAL cc_start: 0.7538 (p) cc_final: 0.7285 (t) REVERT: A 109 ASN cc_start: 0.8176 (t0) cc_final: 0.7672 (t0) REVERT: A 113 GLN cc_start: 0.8148 (mt0) cc_final: 0.7484 (mt0) REVERT: A 144 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7445 (pt0) REVERT: A 170 ASP cc_start: 0.6399 (t0) cc_final: 0.6103 (t0) REVERT: A 173 THR cc_start: 0.7991 (m) cc_final: 0.7674 (p) REVERT: A 180 ILE cc_start: 0.7864 (mt) cc_final: 0.7662 (pt) REVERT: A 185 ASN cc_start: 0.8804 (t0) cc_final: 0.8396 (t0) REVERT: A 191 MET cc_start: 0.7188 (tpp) cc_final: 0.6623 (tpp) REVERT: A 192 ILE cc_start: 0.7871 (mt) cc_final: 0.6940 (mt) REVERT: A 195 TYR cc_start: 0.7388 (t80) cc_final: 0.6993 (t80) REVERT: A 206 ARG cc_start: 0.8327 (ttt180) cc_final: 0.7551 (ttt180) REVERT: A 209 VAL cc_start: 0.8343 (t) cc_final: 0.7975 (p) REVERT: A 210 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7766 (mm-30) REVERT: A 214 LYS cc_start: 0.8587 (ttpt) cc_final: 0.8220 (ttpt) REVERT: A 224 VAL cc_start: 0.7495 (t) cc_final: 0.7209 (p) REVERT: A 245 MET cc_start: 0.7798 (mtt) cc_final: 0.7265 (mtt) REVERT: A 255 HIS cc_start: 0.7854 (m-70) cc_final: 0.7568 (m-70) REVERT: A 266 GLN cc_start: 0.8589 (tt0) cc_final: 0.8226 (tm-30) REVERT: A 271 ARG cc_start: 0.8187 (ttp-170) cc_final: 0.7927 (ttp-110) REVERT: A 272 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7833 (mt-10) REVERT: A 284 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.6590 (mp0) REVERT: A 286 TYR cc_start: 0.7859 (m-80) cc_final: 0.7129 (m-80) REVERT: A 299 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7570 (mt-10) REVERT: A 350 PHE cc_start: 0.8278 (m-80) cc_final: 0.8003 (m-80) REVERT: A 365 ARG cc_start: 0.7603 (mmt-90) cc_final: 0.7058 (mmt90) REVERT: A 375 MET cc_start: 0.8171 (tpp) cc_final: 0.7859 (tpp) REVERT: A 377 LYS cc_start: 0.8155 (tttp) cc_final: 0.7622 (tttp) REVERT: A 385 ASP cc_start: 0.8473 (m-30) cc_final: 0.8119 (m-30) REVERT: A 391 GLU cc_start: 0.8016 (tp30) cc_final: 0.7523 (tp30) REVERT: A 397 GLN cc_start: 0.7721 (pt0) cc_final: 0.7454 (pt0) REVERT: A 418 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7191 (mt-10) REVERT: A 420 LEU cc_start: 0.7991 (mt) cc_final: 0.7739 (mt) REVERT: A 425 HIS cc_start: 0.8146 (m170) cc_final: 0.7817 (m90) REVERT: A 440 LEU cc_start: 0.8691 (tp) cc_final: 0.8415 (tp) REVERT: A 455 ARG cc_start: 0.8491 (ttp80) cc_final: 0.8087 (ttp80) REVERT: A 460 PHE cc_start: 0.8215 (t80) cc_final: 0.7788 (t80) REVERT: A 461 TYR cc_start: 0.7811 (m-80) cc_final: 0.7180 (m-80) REVERT: A 472 LEU cc_start: 0.8429 (mt) cc_final: 0.8227 (mt) REVERT: A 476 ARG cc_start: 0.8030 (mtt180) cc_final: 0.7485 (mtm-85) REVERT: A 480 ASP cc_start: 0.6854 (t0) cc_final: 0.6613 (t0) REVERT: B 33 GLN cc_start: 0.7394 (mt0) cc_final: 0.6844 (mt0) REVERT: B 48 MET cc_start: 0.7897 (mtm) cc_final: 0.7458 (mtm) REVERT: B 49 SER cc_start: 0.7658 (t) cc_final: 0.7229 (p) REVERT: B 53 VAL cc_start: 0.8153 (OUTLIER) cc_final: 0.7633 (p) REVERT: B 54 GLU cc_start: 0.7234 (pt0) cc_final: 0.6706 (pt0) REVERT: B 55 PHE cc_start: 0.8350 (m-80) cc_final: 0.8137 (m-10) REVERT: B 60 MET cc_start: 0.7280 (mmt) cc_final: 0.6856 (mmt) REVERT: B 87 GLU cc_start: 0.6298 (tp30) cc_final: 0.5701 (tp30) REVERT: B 93 ARG cc_start: 0.6659 (ptt180) cc_final: 0.6174 (ptt180) REVERT: B 94 ILE cc_start: 0.8068 (mm) cc_final: 0.7604 (mm) REVERT: B 96 GLU cc_start: 0.7260 (mt-10) cc_final: 0.6808 (mt-10) REVERT: B 122 GLU cc_start: 0.7414 (tp30) cc_final: 0.7006 (tp30) REVERT: B 141 SER cc_start: 0.7740 (p) cc_final: 0.7465 (m) REVERT: B 144 GLU cc_start: 0.7443 (pt0) cc_final: 0.6911 (pt0) REVERT: B 163 GLN cc_start: 0.7618 (tt0) cc_final: 0.7408 (tt0) REVERT: B 164 ARG cc_start: 0.7095 (mtm180) cc_final: 0.6574 (mtm180) REVERT: B 165 GLU cc_start: 0.6543 (tp30) cc_final: 0.6081 (tp30) REVERT: B 190 ASN cc_start: 0.7719 (m-40) cc_final: 0.7269 (t0) REVERT: B 202 GLU cc_start: 0.7862 (tp30) cc_final: 0.7521 (tp30) REVERT: B 206 ARG cc_start: 0.7845 (ttt180) cc_final: 0.7337 (tpp80) REVERT: B 230 GLN cc_start: 0.8032 (mm-40) cc_final: 0.7578 (mp10) REVERT: B 247 GLU cc_start: 0.7668 (pt0) cc_final: 0.7204 (pt0) REVERT: B 250 MET cc_start: 0.7684 (ttp) cc_final: 0.7227 (ttp) REVERT: B 252 LYS cc_start: 0.8426 (mtpp) cc_final: 0.8000 (mtmm) REVERT: B 286 TYR cc_start: 0.7900 (m-80) cc_final: 0.7640 (m-80) REVERT: B 293 LEU cc_start: 0.8203 (tp) cc_final: 0.7941 (tp) REVERT: B 294 HIS cc_start: 0.7979 (m170) cc_final: 0.7739 (m-70) REVERT: B 299 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7747 (mm-30) REVERT: B 300 ARG cc_start: 0.7940 (mtt180) cc_final: 0.7711 (mtt180) REVERT: B 339 ASP cc_start: 0.7487 (m-30) cc_final: 0.7149 (m-30) REVERT: B 341 GLN cc_start: 0.7350 (pm20) cc_final: 0.7146 (pm20) REVERT: B 358 ASN cc_start: 0.8094 (t0) cc_final: 0.7824 (t0) REVERT: B 375 MET cc_start: 0.7800 (tpp) cc_final: 0.7266 (tpp) REVERT: B 377 LYS cc_start: 0.8489 (tttp) cc_final: 0.8033 (tttp) REVERT: B 378 VAL cc_start: 0.8341 (m) cc_final: 0.8119 (p) REVERT: B 407 GLN cc_start: 0.8110 (mt0) cc_final: 0.7692 (mt0) REVERT: B 409 LYS cc_start: 0.8808 (tptt) cc_final: 0.8157 (tptt) REVERT: B 421 LYS cc_start: 0.7886 (mttt) cc_final: 0.7415 (mttt) REVERT: B 425 HIS cc_start: 0.7670 (m-70) cc_final: 0.7183 (m-70) REVERT: C 48 MET cc_start: 0.7426 (mtm) cc_final: 0.6901 (mtm) REVERT: C 51 GLU cc_start: 0.6635 (tt0) cc_final: 0.6393 (tt0) REVERT: C 93 ARG cc_start: 0.7326 (ptt180) cc_final: 0.7116 (ptt180) REVERT: C 127 ARG cc_start: 0.6961 (mtp85) cc_final: 0.6501 (mtp85) REVERT: C 132 ARG cc_start: 0.7616 (mtt-85) cc_final: 0.7162 (mtt-85) REVERT: C 137 MET cc_start: 0.7285 (OUTLIER) cc_final: 0.7083 (mtm) REVERT: C 146 LEU cc_start: 0.8113 (tp) cc_final: 0.7793 (tp) REVERT: C 164 ARG cc_start: 0.7324 (mtm180) cc_final: 0.6457 (mtm110) REVERT: C 185 ASN cc_start: 0.8256 (t0) cc_final: 0.7507 (t0) REVERT: C 200 GLN cc_start: 0.7338 (mm-40) cc_final: 0.6453 (mm-40) REVERT: C 202 GLU cc_start: 0.8070 (tp30) cc_final: 0.7735 (tp30) REVERT: C 247 GLU cc_start: 0.7865 (pt0) cc_final: 0.6980 (pt0) REVERT: C 250 MET cc_start: 0.7359 (ttp) cc_final: 0.6795 (ttp) REVERT: C 252 LYS cc_start: 0.8275 (mtpp) cc_final: 0.7558 (mtpp) REVERT: C 263 LEU cc_start: 0.8057 (mt) cc_final: 0.7608 (mt) REVERT: C 266 GLN cc_start: 0.8388 (tt0) cc_final: 0.7989 (tt0) REVERT: C 271 ARG cc_start: 0.7844 (ttp-170) cc_final: 0.7458 (ptp-170) REVERT: C 272 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7421 (mt-10) REVERT: C 276 LEU cc_start: 0.8520 (mt) cc_final: 0.8283 (mt) REVERT: C 277 LEU cc_start: 0.8547 (mt) cc_final: 0.8271 (mt) REVERT: C 283 ARG cc_start: 0.7796 (ttm170) cc_final: 0.7517 (ttm170) REVERT: C 284 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7030 (mm-30) REVERT: C 295 SER cc_start: 0.7367 (m) cc_final: 0.7077 (p) REVERT: C 296 ARG cc_start: 0.7556 (mtm110) cc_final: 0.7170 (ttp-110) REVERT: C 300 ARG cc_start: 0.7292 (mtt180) cc_final: 0.7034 (mtt180) REVERT: C 313 LEU cc_start: 0.7882 (tp) cc_final: 0.6759 (tp) REVERT: C 316 LEU cc_start: 0.6909 (mt) cc_final: 0.6667 (mt) REVERT: C 319 VAL cc_start: 0.7596 (t) cc_final: 0.7381 (p) REVERT: C 320 GLU cc_start: 0.7310 (tt0) cc_final: 0.6939 (tm-30) REVERT: C 322 GLN cc_start: 0.6933 (mm-40) cc_final: 0.6692 (mm-40) REVERT: C 327 SER cc_start: 0.8049 (m) cc_final: 0.7792 (p) REVERT: C 333 ASN cc_start: 0.8492 (m-40) cc_final: 0.8100 (m110) REVERT: C 354 ARG cc_start: 0.7161 (mtt90) cc_final: 0.6572 (mtt90) REVERT: C 373 LYS cc_start: 0.8003 (ttpp) cc_final: 0.7658 (ttpp) REVERT: C 377 LYS cc_start: 0.8471 (tttp) cc_final: 0.8039 (tttp) REVERT: C 397 GLN cc_start: 0.8251 (pt0) cc_final: 0.8035 (pp30) REVERT: C 409 LYS cc_start: 0.8290 (tptt) cc_final: 0.7497 (tptt) REVERT: C 410 LEU cc_start: 0.7933 (mt) cc_final: 0.7647 (mt) REVERT: C 417 VAL cc_start: 0.8244 (OUTLIER) cc_final: 0.7602 (p) REVERT: C 418 GLU cc_start: 0.8144 (mm-30) cc_final: 0.6974 (mm-30) REVERT: C 421 LYS cc_start: 0.7699 (mttp) cc_final: 0.7069 (mttp) REVERT: C 455 ARG cc_start: 0.8665 (ttp80) cc_final: 0.8249 (ttp80) REVERT: C 480 ASP cc_start: 0.6984 (t0) cc_final: 0.6560 (t0) REVERT: C 489 LYS cc_start: 0.8301 (tttt) cc_final: 0.7881 (tttt) REVERT: C 496 LYS cc_start: 0.8814 (mttt) cc_final: 0.8481 (mttt) REVERT: C 498 PHE cc_start: 0.7765 (t80) cc_final: 0.6786 (t80) REVERT: D 8 GLN cc_start: 0.7345 (mt0) cc_final: 0.6733 (mt0) REVERT: D 10 MET cc_start: 0.6566 (mtm) cc_final: 0.6294 (mtm) REVERT: D 54 LEU cc_start: 0.7851 (mt) cc_final: 0.7579 (mt) REVERT: D 60 ARG cc_start: 0.7535 (mtt90) cc_final: 0.7005 (mtt180) REVERT: D 75 GLU cc_start: 0.7445 (tt0) cc_final: 0.7080 (tt0) REVERT: D 89 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7133 (mm-30) REVERT: D 92 LEU cc_start: 0.8123 (mt) cc_final: 0.7657 (mt) REVERT: D 114 ARG cc_start: 0.7894 (ttt90) cc_final: 0.7566 (ttt90) REVERT: D 120 ARG cc_start: 0.7748 (ttt180) cc_final: 0.6852 (ttt180) REVERT: D 145 LEU cc_start: 0.8187 (mt) cc_final: 0.7893 (mt) REVERT: D 150 LYS cc_start: 0.8333 (ttpt) cc_final: 0.7707 (ttpt) REVERT: D 197 ASP cc_start: 0.7487 (t0) cc_final: 0.7120 (t0) REVERT: D 199 TYR cc_start: 0.8238 (t80) cc_final: 0.7937 (t80) REVERT: D 202 MET cc_start: 0.8090 (mmt) cc_final: 0.7570 (mmt) REVERT: D 203 LYS cc_start: 0.8251 (mmmm) cc_final: 0.7552 (mmmm) REVERT: D 210 LYS cc_start: 0.7738 (mtmm) cc_final: 0.7422 (mtmm) REVERT: D 233 LEU cc_start: 0.8427 (tp) cc_final: 0.8148 (tp) REVERT: D 239 PHE cc_start: 0.8220 (m-80) cc_final: 0.7847 (m-80) REVERT: D 242 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7179 (mm-30) REVERT: D 243 GLN cc_start: 0.8205 (mm-40) cc_final: 0.7598 (mm-40) REVERT: D 250 PHE cc_start: 0.7629 (m-80) cc_final: 0.7416 (m-10) REVERT: D 255 PHE cc_start: 0.8277 (t80) cc_final: 0.7994 (t80) REVERT: D 268 LEU cc_start: 0.8454 (mt) cc_final: 0.8133 (mt) REVERT: D 270 ARG cc_start: 0.7056 (mtt180) cc_final: 0.6730 (mtt180) REVERT: D 277 TYR cc_start: 0.7301 (m-80) cc_final: 0.6847 (m-80) REVERT: D 278 GLN cc_start: 0.8028 (pm20) cc_final: 0.7583 (pm20) REVERT: D 284 GLU cc_start: 0.7771 (mt-10) cc_final: 0.7143 (mt-10) REVERT: D 290 GLU cc_start: 0.7445 (mm-30) cc_final: 0.6923 (mt-10) REVERT: D 291 ARG cc_start: 0.8121 (mtm180) cc_final: 0.7710 (mtm180) REVERT: D 315 ASP cc_start: 0.7000 (t70) cc_final: 0.6743 (t0) REVERT: D 337 GLU cc_start: 0.8258 (mt-10) cc_final: 0.8022 (mt-10) REVERT: D 351 SER cc_start: 0.7828 (m) cc_final: 0.7589 (m) REVERT: D 357 GLU cc_start: 0.8227 (pt0) cc_final: 0.7977 (pt0) REVERT: D 361 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7550 (mm-30) REVERT: D 364 TYR cc_start: 0.8438 (t80) cc_final: 0.7914 (t80) REVERT: D 371 GLN cc_start: 0.8304 (mt0) cc_final: 0.7800 (mt0) REVERT: D 372 GLN cc_start: 0.8302 (mt0) cc_final: 0.7985 (mt0) REVERT: D 377 TYR cc_start: 0.8428 (t80) cc_final: 0.8171 (t80) REVERT: D 380 LEU cc_start: 0.7983 (mt) cc_final: 0.7628 (mt) REVERT: D 382 ASP cc_start: 0.7936 (t70) cc_final: 0.7582 (t0) REVERT: D 386 ILE cc_start: 0.7633 (mt) cc_final: 0.7348 (mt) REVERT: D 391 GLU cc_start: 0.7784 (mm-30) cc_final: 0.7228 (mm-30) REVERT: D 397 LYS cc_start: 0.8175 (tttt) cc_final: 0.7735 (tttt) REVERT: D 400 VAL cc_start: 0.8730 (t) cc_final: 0.8484 (m) REVERT: D 409 PHE cc_start: 0.7898 (t80) cc_final: 0.7619 (t80) REVERT: D 415 HIS cc_start: 0.7889 (m-70) cc_final: 0.7411 (m-70) REVERT: D 432 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7143 (mm-30) REVERT: D 435 ARG cc_start: 0.7667 (ttp80) cc_final: 0.6634 (ttp80) REVERT: D 438 LYS cc_start: 0.8464 (tttp) cc_final: 0.8049 (tttp) REVERT: D 439 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7611 (mm-30) REVERT: D 446 ASP cc_start: 0.7551 (m-30) cc_final: 0.7200 (m-30) REVERT: D 450 GLU cc_start: 0.7500 (pt0) cc_final: 0.6990 (pt0) REVERT: D 464 GLU cc_start: 0.7710 (tp30) cc_final: 0.7318 (tp30) REVERT: D 465 LYS cc_start: 0.7986 (tttt) cc_final: 0.7619 (tttt) REVERT: D 467 LYS cc_start: 0.8859 (tttt) cc_final: 0.8354 (pttt) REVERT: E 3 ARG cc_start: 0.7414 (mtm-85) cc_final: 0.7169 (mtm-85) REVERT: E 10 MET cc_start: 0.7220 (OUTLIER) cc_final: 0.6925 (ptp) REVERT: E 16 VAL cc_start: 0.7461 (t) cc_final: 0.7086 (p) REVERT: E 32 ILE cc_start: 0.7370 (mt) cc_final: 0.6688 (mt) REVERT: E 64 MET cc_start: 0.6503 (mmt) cc_final: 0.6278 (mmt) REVERT: E 74 MET cc_start: 0.7226 (OUTLIER) cc_final: 0.6775 (ttm) REVERT: E 89 GLU cc_start: 0.7194 (mm-30) cc_final: 0.6733 (mm-30) REVERT: E 124 LYS cc_start: 0.7177 (mttt) cc_final: 0.6964 (mttt) REVERT: E 131 GLU cc_start: 0.7083 (tt0) cc_final: 0.6758 (tm-30) REVERT: E 133 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7349 (mm-30) REVERT: E 150 LYS cc_start: 0.8139 (mttt) cc_final: 0.7769 (mttt) REVERT: E 153 LYS cc_start: 0.7177 (mmtm) cc_final: 0.6788 (mmtp) REVERT: E 164 LYS cc_start: 0.7645 (mtpt) cc_final: 0.7109 (mtpt) REVERT: E 167 LEU cc_start: 0.8538 (tp) cc_final: 0.8284 (tp) REVERT: E 168 ILE cc_start: 0.8185 (mt) cc_final: 0.7903 (mt) REVERT: E 170 GLU cc_start: 0.7961 (tp30) cc_final: 0.7085 (tp30) REVERT: E 178 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7492 (mm-30) REVERT: E 179 HIS cc_start: 0.7652 (m-70) cc_final: 0.7131 (m170) REVERT: E 185 PHE cc_start: 0.7021 (t80) cc_final: 0.6434 (t80) REVERT: E 193 ARG cc_start: 0.7815 (ttp80) cc_final: 0.7414 (tmm-80) REVERT: E 202 MET cc_start: 0.7900 (mmt) cc_final: 0.7037 (mmt) REVERT: E 203 LYS cc_start: 0.8484 (tppt) cc_final: 0.7918 (tppt) REVERT: E 213 MET cc_start: 0.6719 (mtp) cc_final: 0.6045 (mtp) REVERT: E 214 VAL cc_start: 0.7388 (t) cc_final: 0.6913 (p) REVERT: E 230 LEU cc_start: 0.8540 (mt) cc_final: 0.8193 (mt) REVERT: E 234 THR cc_start: 0.8743 (t) cc_final: 0.8264 (p) REVERT: E 235 MET cc_start: 0.8426 (mtt) cc_final: 0.8165 (mtt) REVERT: E 237 GLU cc_start: 0.8242 (tt0) cc_final: 0.7919 (mt-10) REVERT: E 238 TYR cc_start: 0.8122 (t80) cc_final: 0.7844 (t80) REVERT: E 248 LEU cc_start: 0.6506 (OUTLIER) cc_final: 0.6069 (tt) REVERT: E 255 PHE cc_start: 0.7843 (t80) cc_final: 0.7489 (t80) REVERT: E 262 SER cc_start: 0.7535 (t) cc_final: 0.7254 (p) REVERT: E 271 MET cc_start: 0.7670 (mtp) cc_final: 0.7298 (mtp) REVERT: E 275 VAL cc_start: 0.8500 (m) cc_final: 0.7808 (m) REVERT: E 277 TYR cc_start: 0.7749 (m-10) cc_final: 0.6845 (m-80) REVERT: E 284 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7162 (mp0) REVERT: E 291 ARG cc_start: 0.8093 (mtp180) cc_final: 0.7633 (mtp180) REVERT: E 307 TYR cc_start: 0.7739 (t80) cc_final: 0.7329 (t80) REVERT: E 313 TYR cc_start: 0.7615 (m-80) cc_final: 0.7187 (m-80) REVERT: E 315 ASP cc_start: 0.7474 (t70) cc_final: 0.7226 (t0) REVERT: E 316 PRO cc_start: 0.7963 (Cg_exo) cc_final: 0.7619 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7827 (ttm-80) cc_final: 0.7145 (ttm-80) REVERT: E 365 GLN cc_start: 0.8596 (mt0) cc_final: 0.8131 (mt0) REVERT: E 369 LYS cc_start: 0.8555 (mtmt) cc_final: 0.7985 (mtmt) REVERT: E 372 GLN cc_start: 0.8227 (mt0) cc_final: 0.7843 (mt0) REVERT: E 374 LEU cc_start: 0.8626 (mt) cc_final: 0.8404 (mt) REVERT: E 376 ARG cc_start: 0.8303 (tpt170) cc_final: 0.7623 (tpt170) REVERT: E 377 TYR cc_start: 0.8064 (t80) cc_final: 0.7823 (t80) REVERT: E 378 LYS cc_start: 0.8461 (ttmm) cc_final: 0.8042 (ttpt) REVERT: E 379 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7670 (mt-10) REVERT: E 381 GLN cc_start: 0.7701 (mt0) cc_final: 0.6988 (mt0) REVERT: E 389 MET cc_start: 0.8286 (mmm) cc_final: 0.7908 (mmm) REVERT: E 407 GLN cc_start: 0.8468 (tt0) cc_final: 0.8130 (tt0) REVERT: E 437 PHE cc_start: 0.8717 (m-80) cc_final: 0.8036 (m-80) REVERT: E 445 TYR cc_start: 0.7348 (m-80) cc_final: 0.6719 (m-80) REVERT: E 454 ARG cc_start: 0.7901 (ttm-80) cc_final: 0.7321 (ttm-80) REVERT: E 458 ARG cc_start: 0.7523 (mtm110) cc_final: 0.6968 (mtm110) REVERT: E 460 GLU cc_start: 0.7898 (mp0) cc_final: 0.7533 (mp0) REVERT: E 465 LYS cc_start: 0.8792 (mttt) cc_final: 0.8518 (mptt) REVERT: F 15 ASP cc_start: 0.6411 (OUTLIER) cc_final: 0.5953 (m-30) REVERT: F 31 LYS cc_start: 0.7408 (mmtp) cc_final: 0.7131 (mmtp) REVERT: F 43 ASP cc_start: 0.7717 (p0) cc_final: 0.7356 (t70) REVERT: F 76 VAL cc_start: 0.7256 (t) cc_final: 0.6861 (p) REVERT: F 89 GLU cc_start: 0.7342 (tp30) cc_final: 0.6762 (tp30) REVERT: F 92 LEU cc_start: 0.8196 (mt) cc_final: 0.7959 (mt) REVERT: F 101 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7443 (mt-10) REVERT: F 110 PRO cc_start: 0.8594 (Cg_exo) cc_final: 0.8318 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7288 (ttp-170) cc_final: 0.6500 (ttp-170) REVERT: F 143 ASP cc_start: 0.7865 (m-30) cc_final: 0.7600 (t0) REVERT: F 150 LYS cc_start: 0.7902 (ttmt) cc_final: 0.7496 (ttmt) REVERT: F 153 LYS cc_start: 0.7458 (mttp) cc_final: 0.6966 (mttp) REVERT: F 182 ILE cc_start: 0.7714 (mm) cc_final: 0.7474 (mm) REVERT: F 198 LEU cc_start: 0.8481 (tp) cc_final: 0.8002 (tp) REVERT: F 201 GLU cc_start: 0.7307 (tp30) cc_final: 0.6618 (tp30) REVERT: F 202 MET cc_start: 0.7983 (mmp) cc_final: 0.7143 (mmp) REVERT: F 220 GLU cc_start: 0.7572 (mm-30) cc_final: 0.7223 (mm-30) REVERT: F 234 THR cc_start: 0.8776 (t) cc_final: 0.8521 (p) REVERT: F 240 ARG cc_start: 0.7053 (OUTLIER) cc_final: 0.6065 (ptt90) REVERT: F 241 ASP cc_start: 0.7266 (m-30) cc_final: 0.6172 (m-30) REVERT: F 242 GLU cc_start: 0.8013 (mm-30) cc_final: 0.7680 (mm-30) REVERT: F 248 LEU cc_start: 0.8065 (mt) cc_final: 0.7729 (mt) REVERT: F 278 GLN cc_start: 0.7725 (pm20) cc_final: 0.7507 (pm20) REVERT: F 285 MET cc_start: 0.7981 (ttp) cc_final: 0.7750 (ttp) REVERT: F 287 GLN cc_start: 0.8098 (mt0) cc_final: 0.7799 (mt0) REVERT: F 291 ARG cc_start: 0.8152 (mtp180) cc_final: 0.7752 (mtp180) REVERT: F 315 ASP cc_start: 0.7667 (t70) cc_final: 0.7245 (t70) REVERT: F 320 THR cc_start: 0.8085 (t) cc_final: 0.7858 (p) REVERT: F 334 LYS cc_start: 0.8168 (mttt) cc_final: 0.7633 (mttt) REVERT: F 341 TYR cc_start: 0.7618 (m-80) cc_final: 0.7154 (m-80) REVERT: F 345 ASP cc_start: 0.7573 (t0) cc_final: 0.7238 (t0) REVERT: F 358 ILE cc_start: 0.8439 (mm) cc_final: 0.8090 (tp) REVERT: F 361 GLU cc_start: 0.6720 (tp30) cc_final: 0.6381 (tp30) REVERT: F 365 GLN cc_start: 0.8323 (tp40) cc_final: 0.7765 (tp40) REVERT: F 378 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8413 (ttpt) REVERT: F 379 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7897 (mt-10) REVERT: F 405 ARG cc_start: 0.8235 (mpt180) cc_final: 0.7712 (mmt90) REVERT: F 435 ARG cc_start: 0.7966 (ttp80) cc_final: 0.7471 (ttp80) REVERT: F 439 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7584 (mt-10) REVERT: G 11 LYS cc_start: 0.8496 (tptt) cc_final: 0.8192 (tptt) REVERT: G 14 ILE cc_start: 0.7963 (mt) cc_final: 0.7516 (mt) REVERT: G 15 ASN cc_start: 0.8038 (m-40) cc_final: 0.7677 (m-40) REVERT: G 18 LYS cc_start: 0.8164 (mttm) cc_final: 0.7493 (mttm) REVERT: G 22 GLN cc_start: 0.8150 (OUTLIER) cc_final: 0.7926 (mp10) REVERT: G 25 LYS cc_start: 0.7843 (tptt) cc_final: 0.7225 (tptt) REVERT: G 27 MET cc_start: 0.7480 (mtp) cc_final: 0.7091 (mtp) REVERT: G 29 MET cc_start: 0.8573 (mmm) cc_final: 0.8114 (mmp) REVERT: G 70 MET cc_start: 0.4665 (mmm) cc_final: 0.4324 (mmm) REVERT: G 95 ASN cc_start: 0.7987 (OUTLIER) cc_final: 0.7660 (m110) REVERT: G 100 ARG cc_start: 0.8605 (ttm-80) cc_final: 0.8273 (ttm-80) REVERT: G 123 ARG cc_start: 0.7475 (mtm180) cc_final: 0.7006 (mtm180) REVERT: G 132 ARG cc_start: 0.8567 (mpt180) cc_final: 0.8165 (mpt180) REVERT: G 134 MET cc_start: 0.5062 (mtm) cc_final: 0.4741 (mtm) REVERT: G 145 ASP cc_start: 0.7436 (m-30) cc_final: 0.7061 (m-30) REVERT: G 146 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.7240 (pp30) REVERT: G 154 GLU cc_start: 0.6630 (OUTLIER) cc_final: 0.5944 (pp20) REVERT: G 177 HIS cc_start: 0.7813 (t-90) cc_final: 0.7404 (t-90) REVERT: G 187 THR cc_start: 0.6978 (OUTLIER) cc_final: 0.6573 (p) REVERT: G 236 LYS cc_start: 0.8730 (mmmt) cc_final: 0.8230 (mmmt) REVERT: G 256 GLU cc_start: 0.8139 (tp30) cc_final: 0.7703 (tp30) REVERT: G 259 ARG cc_start: 0.8254 (ptm-80) cc_final: 0.7886 (ptm-80) REVERT: G 267 ARG cc_start: 0.8137 (mtm-85) cc_final: 0.7734 (mtm-85) outliers start: 125 outliers final: 72 residues processed: 1243 average time/residue: 0.4034 time to fit residues: 745.9145 Evaluate side-chains 1280 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 1191 time to evaluate : 2.568 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 177 SER Chi-restraints excluded: chain A residue 236 PHE Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain B residue 42 HIS Chi-restraints excluded: chain B residue 52 LEU Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 123 THR Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 452 ASP Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 168 ILE Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 401 ASP Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 101 GLU Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 390 ASP Chi-restraints excluded: chain D residue 461 GLU Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 15 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 213 MET Chi-restraints excluded: chain F residue 231 THR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain F residue 330 ASN Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 95 ASN Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 278 optimal weight: 10.0000 chunk 212 optimal weight: 3.9990 chunk 146 optimal weight: 9.9990 chunk 31 optimal weight: 10.0000 chunk 134 optimal weight: 9.9990 chunk 189 optimal weight: 0.4980 chunk 283 optimal weight: 9.9990 chunk 299 optimal weight: 6.9990 chunk 147 optimal weight: 10.0000 chunk 268 optimal weight: 10.0000 chunk 80 optimal weight: 10.0000 overall best weight: 6.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 186 GLN A 255 HIS B 333 ASN ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 ASN ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN E 179 HIS E 415 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7126 moved from start: 0.4715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.124 24579 Z= 0.485 Angle : 0.829 12.141 33325 Z= 0.477 Chirality : 0.052 0.295 3836 Planarity : 0.007 0.074 4348 Dihedral : 9.077 87.104 3585 Min Nonbonded Distance : 1.684 Molprobity Statistics. All-atom Clashscore : 15.78 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.22 % Favored : 94.75 % Rotamer: Outliers : 7.11 % Allowed : 21.23 % Favored : 71.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.00 (0.14), residues: 3104 helix: -0.20 (0.14), residues: 1248 sheet: -0.12 (0.22), residues: 517 loop : -1.23 (0.16), residues: 1339 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.002 HIS D 447 PHE 0.047 0.003 PHE B 463 TYR 0.037 0.003 TYR F 445 ARG 0.009 0.001 ARG C 383 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1385 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 1203 time to evaluate : 2.584 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: A 27 ASP cc_start: 0.7200 (m-30) cc_final: 0.6773 (m-30) REVERT: A 47 VAL cc_start: 0.8138 (OUTLIER) cc_final: 0.7728 (m) REVERT: A 48 MET cc_start: 0.7317 (mtm) cc_final: 0.6949 (mtm) REVERT: A 54 GLU cc_start: 0.7573 (pt0) cc_final: 0.7369 (pt0) REVERT: A 67 GLU cc_start: 0.7232 (mm-30) cc_final: 0.6608 (mm-30) REVERT: A 83 LYS cc_start: 0.8116 (mttt) cc_final: 0.7706 (mttt) REVERT: A 84 GLU cc_start: 0.7404 (tm-30) cc_final: 0.6634 (tm-30) REVERT: A 88 VAL cc_start: 0.7486 (p) cc_final: 0.7260 (t) REVERT: A 108 VAL cc_start: 0.8150 (p) cc_final: 0.7859 (m) REVERT: A 109 ASN cc_start: 0.8383 (t0) cc_final: 0.8167 (t0) REVERT: A 140 ARG cc_start: 0.7827 (mtp-110) cc_final: 0.7190 (mtp-110) REVERT: A 144 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7271 (pt0) REVERT: A 157 VAL cc_start: 0.8460 (OUTLIER) cc_final: 0.8015 (p) REVERT: A 170 ASP cc_start: 0.6338 (t0) cc_final: 0.6006 (t0) REVERT: A 187 LYS cc_start: 0.8462 (OUTLIER) cc_final: 0.8257 (tttm) REVERT: A 191 MET cc_start: 0.6976 (tpp) cc_final: 0.6423 (tpp) REVERT: A 192 ILE cc_start: 0.7711 (mt) cc_final: 0.6597 (mt) REVERT: A 206 ARG cc_start: 0.8345 (ttt180) cc_final: 0.7660 (ttt180) REVERT: A 210 GLU cc_start: 0.8340 (mm-30) cc_final: 0.7806 (mm-30) REVERT: A 214 LYS cc_start: 0.8626 (ttpt) cc_final: 0.8399 (ttpt) REVERT: A 245 MET cc_start: 0.8078 (mtt) cc_final: 0.7485 (mtt) REVERT: A 271 ARG cc_start: 0.8330 (ttp-170) cc_final: 0.8040 (ttp-170) REVERT: A 272 GLU cc_start: 0.8252 (mt-10) cc_final: 0.7819 (mt-10) REVERT: A 284 GLU cc_start: 0.7440 (OUTLIER) cc_final: 0.6303 (mp0) REVERT: A 286 TYR cc_start: 0.7856 (m-80) cc_final: 0.6908 (m-80) REVERT: A 299 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7317 (mt-10) REVERT: A 320 GLU cc_start: 0.6963 (tt0) cc_final: 0.6521 (tt0) REVERT: A 371 GLN cc_start: 0.8085 (pm20) cc_final: 0.7767 (pm20) REVERT: A 375 MET cc_start: 0.8402 (tpp) cc_final: 0.7988 (tpp) REVERT: A 385 ASP cc_start: 0.8545 (m-30) cc_final: 0.8182 (m-30) REVERT: A 391 GLU cc_start: 0.8029 (tp30) cc_final: 0.7598 (tp30) REVERT: A 397 GLN cc_start: 0.7838 (pt0) cc_final: 0.7539 (pt0) REVERT: A 409 LYS cc_start: 0.8359 (mttt) cc_final: 0.8104 (mttt) REVERT: A 418 GLU cc_start: 0.7893 (mm-30) cc_final: 0.7179 (mt-10) REVERT: A 440 LEU cc_start: 0.8778 (tp) cc_final: 0.8566 (tp) REVERT: A 455 ARG cc_start: 0.8409 (ttp80) cc_final: 0.7939 (ttp80) REVERT: A 459 GLU cc_start: 0.8658 (mt-10) cc_final: 0.8345 (mt-10) REVERT: A 460 PHE cc_start: 0.8233 (t80) cc_final: 0.7963 (t80) REVERT: A 461 TYR cc_start: 0.8234 (m-80) cc_final: 0.7417 (m-80) REVERT: B 49 SER cc_start: 0.8237 (t) cc_final: 0.7688 (p) REVERT: B 53 VAL cc_start: 0.8202 (OUTLIER) cc_final: 0.7797 (p) REVERT: B 54 GLU cc_start: 0.7158 (pt0) cc_final: 0.6642 (pt0) REVERT: B 55 PHE cc_start: 0.8279 (m-80) cc_final: 0.7706 (m-80) REVERT: B 60 MET cc_start: 0.7302 (mmt) cc_final: 0.6738 (mmt) REVERT: B 75 ILE cc_start: 0.8007 (mt) cc_final: 0.7791 (mt) REVERT: B 84 GLU cc_start: 0.7259 (tm-30) cc_final: 0.6851 (tm-30) REVERT: B 87 GLU cc_start: 0.6268 (tp30) cc_final: 0.5736 (tp30) REVERT: B 93 ARG cc_start: 0.6781 (ptt180) cc_final: 0.6395 (ptt180) REVERT: B 94 ILE cc_start: 0.8088 (mm) cc_final: 0.7595 (mm) REVERT: B 95 MET cc_start: 0.6761 (tpt) cc_final: 0.6192 (tpt) REVERT: B 96 GLU cc_start: 0.7277 (mt-10) cc_final: 0.6774 (mt-10) REVERT: B 122 GLU cc_start: 0.7785 (tp30) cc_final: 0.7317 (tp30) REVERT: B 137 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6924 (tmm) REVERT: B 139 ARG cc_start: 0.7592 (mtt-85) cc_final: 0.6935 (mtt-85) REVERT: B 141 SER cc_start: 0.7796 (p) cc_final: 0.7424 (m) REVERT: B 144 GLU cc_start: 0.7534 (pt0) cc_final: 0.7003 (pt0) REVERT: B 164 ARG cc_start: 0.7208 (mtm180) cc_final: 0.6659 (mtm-85) REVERT: B 165 GLU cc_start: 0.6468 (tp30) cc_final: 0.6055 (tp30) REVERT: B 175 LYS cc_start: 0.8289 (mtmm) cc_final: 0.7553 (mtmm) REVERT: B 189 GLN cc_start: 0.7719 (mp10) cc_final: 0.6826 (mp10) REVERT: B 190 ASN cc_start: 0.7761 (m-40) cc_final: 0.7290 (t0) REVERT: B 202 GLU cc_start: 0.7904 (tp30) cc_final: 0.7453 (tp30) REVERT: B 230 GLN cc_start: 0.8072 (mm-40) cc_final: 0.7552 (mp10) REVERT: B 250 MET cc_start: 0.7902 (ttp) cc_final: 0.7393 (ttp) REVERT: B 252 LYS cc_start: 0.8531 (mtpp) cc_final: 0.8021 (mtmm) REVERT: B 286 TYR cc_start: 0.7885 (m-80) cc_final: 0.7638 (m-80) REVERT: B 293 LEU cc_start: 0.8265 (tp) cc_final: 0.8047 (tp) REVERT: B 294 HIS cc_start: 0.8240 (m170) cc_final: 0.7991 (m-70) REVERT: B 333 ASN cc_start: 0.8484 (OUTLIER) cc_final: 0.7909 (t0) REVERT: B 334 VAL cc_start: 0.8767 (t) cc_final: 0.8464 (p) REVERT: B 336 SER cc_start: 0.8488 (p) cc_final: 0.8265 (p) REVERT: B 358 ASN cc_start: 0.8154 (t0) cc_final: 0.7916 (t0) REVERT: B 375 MET cc_start: 0.8259 (tpp) cc_final: 0.7489 (tpp) REVERT: B 407 GLN cc_start: 0.8138 (mt0) cc_final: 0.7735 (mt0) REVERT: B 409 LYS cc_start: 0.8823 (tptt) cc_final: 0.8340 (tptt) REVERT: B 461 TYR cc_start: 0.8186 (m-80) cc_final: 0.7909 (m-80) REVERT: C 48 MET cc_start: 0.7299 (mtm) cc_final: 0.6862 (mtm) REVERT: C 132 ARG cc_start: 0.7807 (mtt-85) cc_final: 0.7322 (mtt-85) REVERT: C 137 MET cc_start: 0.7494 (OUTLIER) cc_final: 0.7286 (mtm) REVERT: C 150 ILE cc_start: 0.7162 (mt) cc_final: 0.6907 (mt) REVERT: C 164 ARG cc_start: 0.7377 (mtm180) cc_final: 0.6597 (mtm110) REVERT: C 185 ASN cc_start: 0.8320 (t0) cc_final: 0.7289 (t0) REVERT: C 186 GLN cc_start: 0.8395 (mm110) cc_final: 0.7628 (mm110) REVERT: C 196 VAL cc_start: 0.7437 (t) cc_final: 0.7094 (m) REVERT: C 200 GLN cc_start: 0.7609 (mm-40) cc_final: 0.6782 (mm-40) REVERT: C 202 GLU cc_start: 0.8264 (tp30) cc_final: 0.8025 (tp30) REVERT: C 240 TYR cc_start: 0.7921 (m-80) cc_final: 0.7304 (m-80) REVERT: C 247 GLU cc_start: 0.7962 (pt0) cc_final: 0.7669 (pt0) REVERT: C 250 MET cc_start: 0.7439 (ttp) cc_final: 0.6887 (ttp) REVERT: C 252 LYS cc_start: 0.8290 (mtpp) cc_final: 0.7560 (mtpp) REVERT: C 263 LEU cc_start: 0.8238 (mt) cc_final: 0.7841 (mt) REVERT: C 266 GLN cc_start: 0.8584 (tt0) cc_final: 0.8150 (tt0) REVERT: C 273 LEU cc_start: 0.8645 (tt) cc_final: 0.8418 (tt) REVERT: C 276 LEU cc_start: 0.8632 (mt) cc_final: 0.8401 (mt) REVERT: C 277 LEU cc_start: 0.8608 (mt) cc_final: 0.8336 (mt) REVERT: C 284 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7093 (mm-30) REVERT: C 289 ASP cc_start: 0.7491 (OUTLIER) cc_final: 0.7233 (m-30) REVERT: C 295 SER cc_start: 0.7215 (m) cc_final: 0.6940 (p) REVERT: C 300 ARG cc_start: 0.7469 (mtt180) cc_final: 0.7194 (mtt180) REVERT: C 320 GLU cc_start: 0.7144 (tt0) cc_final: 0.6913 (tm-30) REVERT: C 322 GLN cc_start: 0.6904 (mm-40) cc_final: 0.6698 (mm-40) REVERT: C 327 SER cc_start: 0.8092 (m) cc_final: 0.7816 (p) REVERT: C 329 TYR cc_start: 0.7571 (t80) cc_final: 0.7357 (t80) REVERT: C 333 ASN cc_start: 0.8428 (m-40) cc_final: 0.8091 (m-40) REVERT: C 354 ARG cc_start: 0.6984 (mtt90) cc_final: 0.6446 (mtt90) REVERT: C 361 LEU cc_start: 0.8734 (mp) cc_final: 0.8458 (mt) REVERT: C 375 MET cc_start: 0.7585 (tpp) cc_final: 0.7296 (tpp) REVERT: C 377 LYS cc_start: 0.8512 (tttp) cc_final: 0.8122 (tttp) REVERT: C 397 GLN cc_start: 0.8441 (pt0) cc_final: 0.8186 (pp30) REVERT: C 398 PHE cc_start: 0.8023 (m-80) cc_final: 0.7729 (m-80) REVERT: C 409 LYS cc_start: 0.8269 (tptt) cc_final: 0.7498 (tptt) REVERT: C 418 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7055 (mm-30) REVERT: C 419 VAL cc_start: 0.8751 (t) cc_final: 0.8422 (p) REVERT: C 421 LYS cc_start: 0.7808 (mttp) cc_final: 0.7155 (mttp) REVERT: C 426 GLN cc_start: 0.7505 (mp10) cc_final: 0.6865 (mp10) REVERT: C 428 ILE cc_start: 0.8379 (mt) cc_final: 0.8130 (mm) REVERT: C 455 ARG cc_start: 0.8712 (ttp80) cc_final: 0.8115 (ttp-110) REVERT: C 459 GLU cc_start: 0.8626 (mt-10) cc_final: 0.7863 (mt-10) REVERT: C 463 PHE cc_start: 0.8631 (t80) cc_final: 0.8393 (t80) REVERT: C 476 ARG cc_start: 0.8459 (ptp-110) cc_final: 0.8162 (mtm110) REVERT: C 489 LYS cc_start: 0.8480 (tttt) cc_final: 0.8049 (tttt) REVERT: C 496 LYS cc_start: 0.8893 (mttt) cc_final: 0.8534 (mttt) REVERT: C 498 PHE cc_start: 0.7736 (t80) cc_final: 0.5974 (t80) REVERT: D 8 GLN cc_start: 0.7381 (mt0) cc_final: 0.6783 (mt0) REVERT: D 10 MET cc_start: 0.6753 (mtm) cc_final: 0.6395 (mtm) REVERT: D 17 LYS cc_start: 0.7753 (tttt) cc_final: 0.7102 (tttt) REVERT: D 54 LEU cc_start: 0.7913 (mt) cc_final: 0.7660 (mt) REVERT: D 60 ARG cc_start: 0.7658 (mtt90) cc_final: 0.7125 (mtt180) REVERT: D 72 ARG cc_start: 0.7844 (mtm180) cc_final: 0.7380 (mtm-85) REVERT: D 85 VAL cc_start: 0.8487 (OUTLIER) cc_final: 0.8157 (p) REVERT: D 89 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7283 (mm-30) REVERT: D 92 LEU cc_start: 0.8282 (mt) cc_final: 0.7915 (mt) REVERT: D 114 ARG cc_start: 0.7988 (OUTLIER) cc_final: 0.7782 (ttt90) REVERT: D 120 ARG cc_start: 0.8036 (ttt180) cc_final: 0.7339 (ttt180) REVERT: D 128 LEU cc_start: 0.8055 (mt) cc_final: 0.7775 (mt) REVERT: D 143 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.6830 (t0) REVERT: D 150 LYS cc_start: 0.8447 (ttpt) cc_final: 0.7783 (ttpt) REVERT: D 199 TYR cc_start: 0.8201 (t80) cc_final: 0.7972 (t80) REVERT: D 202 MET cc_start: 0.8282 (mmt) cc_final: 0.7761 (mmt) REVERT: D 203 LYS cc_start: 0.8204 (mmmm) cc_final: 0.7564 (mmmm) REVERT: D 210 LYS cc_start: 0.8106 (mtmm) cc_final: 0.7752 (mtmm) REVERT: D 226 MET cc_start: 0.7703 (ttp) cc_final: 0.6921 (ttp) REVERT: D 237 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7612 (mt-10) REVERT: D 242 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7381 (mm-30) REVERT: D 243 GLN cc_start: 0.8273 (mm-40) cc_final: 0.7659 (mm-40) REVERT: D 248 LEU cc_start: 0.7644 (mp) cc_final: 0.7324 (mp) REVERT: D 270 ARG cc_start: 0.7133 (mtt180) cc_final: 0.6834 (mtt180) REVERT: D 277 TYR cc_start: 0.7155 (m-80) cc_final: 0.6276 (m-80) REVERT: D 278 GLN cc_start: 0.7993 (pm20) cc_final: 0.7647 (pm20) REVERT: D 284 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7192 (mt-10) REVERT: D 290 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7256 (mm-30) REVERT: D 315 ASP cc_start: 0.6972 (t70) cc_final: 0.6590 (t0) REVERT: D 326 ASP cc_start: 0.6268 (m-30) cc_final: 0.5790 (m-30) REVERT: D 337 GLU cc_start: 0.8382 (mt-10) cc_final: 0.8113 (mt-10) REVERT: D 341 TYR cc_start: 0.6711 (m-80) cc_final: 0.6173 (m-80) REVERT: D 357 GLU cc_start: 0.8185 (pt0) cc_final: 0.7913 (pt0) REVERT: D 361 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7623 (mm-30) REVERT: D 369 LYS cc_start: 0.8751 (OUTLIER) cc_final: 0.8484 (mtmt) REVERT: D 371 GLN cc_start: 0.8336 (mt0) cc_final: 0.7855 (mt0) REVERT: D 372 GLN cc_start: 0.8406 (mt0) cc_final: 0.8093 (mt0) REVERT: D 376 ARG cc_start: 0.8071 (tpt170) cc_final: 0.7245 (tpt170) REVERT: D 380 LEU cc_start: 0.8179 (mt) cc_final: 0.7853 (mt) REVERT: D 381 GLN cc_start: 0.7705 (pt0) cc_final: 0.7498 (pt0) REVERT: D 386 ILE cc_start: 0.7945 (mt) cc_final: 0.7671 (mt) REVERT: D 391 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7207 (mm-30) REVERT: D 397 LYS cc_start: 0.8280 (tttt) cc_final: 0.7870 (tttt) REVERT: D 400 VAL cc_start: 0.8746 (t) cc_final: 0.8511 (m) REVERT: D 401 HIS cc_start: 0.7995 (t70) cc_final: 0.7247 (t70) REVERT: D 409 PHE cc_start: 0.8085 (t80) cc_final: 0.7707 (t80) REVERT: D 419 GLN cc_start: 0.8385 (pp30) cc_final: 0.7704 (pp30) REVERT: D 431 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8611 (mppt) REVERT: D 435 ARG cc_start: 0.8041 (ttp80) cc_final: 0.6932 (ttp80) REVERT: D 439 GLU cc_start: 0.8478 (mm-30) cc_final: 0.7774 (mm-30) REVERT: D 446 ASP cc_start: 0.7616 (m-30) cc_final: 0.7175 (m-30) REVERT: D 450 GLU cc_start: 0.7764 (pt0) cc_final: 0.7328 (pt0) REVERT: D 464 GLU cc_start: 0.7980 (tp30) cc_final: 0.7657 (tp30) REVERT: D 465 LYS cc_start: 0.8460 (tttt) cc_final: 0.8044 (tttt) REVERT: D 467 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8427 (pttt) REVERT: E 3 ARG cc_start: 0.7535 (mtm-85) cc_final: 0.7248 (mtm-85) REVERT: E 5 ARG cc_start: 0.6457 (ptp-110) cc_final: 0.6003 (ptp-110) REVERT: E 10 MET cc_start: 0.7189 (OUTLIER) cc_final: 0.6844 (ptp) REVERT: E 16 VAL cc_start: 0.7667 (t) cc_final: 0.7241 (p) REVERT: E 31 LYS cc_start: 0.7107 (mmtt) cc_final: 0.6560 (mmtt) REVERT: E 32 ILE cc_start: 0.7701 (mt) cc_final: 0.7406 (mt) REVERT: E 47 THR cc_start: 0.7534 (t) cc_final: 0.6352 (p) REVERT: E 60 ARG cc_start: 0.7053 (ttm170) cc_final: 0.6434 (ttm170) REVERT: E 64 MET cc_start: 0.6094 (mmt) cc_final: 0.5840 (mmt) REVERT: E 74 MET cc_start: 0.7486 (OUTLIER) cc_final: 0.7176 (ttm) REVERT: E 89 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6977 (mm-30) REVERT: E 124 LYS cc_start: 0.7447 (mttt) cc_final: 0.7193 (mttt) REVERT: E 131 GLU cc_start: 0.7143 (tt0) cc_final: 0.6760 (tm-30) REVERT: E 134 ILE cc_start: 0.8419 (mt) cc_final: 0.8215 (mt) REVERT: E 143 ASP cc_start: 0.7692 (m-30) cc_final: 0.7460 (m-30) REVERT: E 150 LYS cc_start: 0.8146 (mttt) cc_final: 0.7641 (mttt) REVERT: E 153 LYS cc_start: 0.7122 (mmtm) cc_final: 0.6741 (mmtm) REVERT: E 164 LYS cc_start: 0.7755 (mtpt) cc_final: 0.7044 (mtpt) REVERT: E 168 ILE cc_start: 0.8343 (mt) cc_final: 0.8062 (mt) REVERT: E 170 GLU cc_start: 0.7934 (tp30) cc_final: 0.7229 (tp30) REVERT: E 175 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8375 (mm) REVERT: E 178 GLU cc_start: 0.7976 (mm-30) cc_final: 0.7578 (mm-30) REVERT: E 179 HIS cc_start: 0.8013 (m90) cc_final: 0.7493 (m90) REVERT: E 185 PHE cc_start: 0.7110 (t80) cc_final: 0.6509 (t80) REVERT: E 193 ARG cc_start: 0.7953 (ttp80) cc_final: 0.7522 (tmm-80) REVERT: E 196 ASN cc_start: 0.7863 (t0) cc_final: 0.7525 (t0) REVERT: E 202 MET cc_start: 0.7977 (mmt) cc_final: 0.7087 (mmt) REVERT: E 203 LYS cc_start: 0.8506 (tppt) cc_final: 0.8078 (tppt) REVERT: E 210 LYS cc_start: 0.8429 (mttt) cc_final: 0.7871 (mptt) REVERT: E 213 MET cc_start: 0.6640 (mtp) cc_final: 0.6324 (mtp) REVERT: E 218 MET cc_start: 0.7254 (mtt) cc_final: 0.6680 (mmp) REVERT: E 230 LEU cc_start: 0.8631 (mt) cc_final: 0.8410 (mt) REVERT: E 234 THR cc_start: 0.8832 (t) cc_final: 0.8361 (p) REVERT: E 237 GLU cc_start: 0.8333 (tt0) cc_final: 0.7748 (mt-10) REVERT: E 248 LEU cc_start: 0.6723 (OUTLIER) cc_final: 0.6391 (tt) REVERT: E 259 GLN cc_start: 0.8206 (tt0) cc_final: 0.7933 (mt0) REVERT: E 263 GLU cc_start: 0.8412 (mt-10) cc_final: 0.7856 (mt-10) REVERT: E 271 MET cc_start: 0.7730 (mtp) cc_final: 0.7368 (mtp) REVERT: E 275 VAL cc_start: 0.8594 (m) cc_final: 0.8373 (m) REVERT: E 277 TYR cc_start: 0.7917 (m-10) cc_final: 0.7421 (m-80) REVERT: E 284 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7265 (mp0) REVERT: E 289 GLN cc_start: 0.8040 (mm-40) cc_final: 0.7798 (mm-40) REVERT: E 291 ARG cc_start: 0.8054 (mtp180) cc_final: 0.7586 (mtp180) REVERT: E 307 TYR cc_start: 0.7576 (t80) cc_final: 0.6979 (t80) REVERT: E 313 TYR cc_start: 0.7676 (m-80) cc_final: 0.7195 (m-80) REVERT: E 316 PRO cc_start: 0.7825 (Cg_exo) cc_final: 0.7517 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7810 (ttm-80) cc_final: 0.7483 (ttm-80) REVERT: E 369 LYS cc_start: 0.8756 (mtmt) cc_final: 0.8233 (mtmt) REVERT: E 372 GLN cc_start: 0.8377 (mt0) cc_final: 0.7946 (mt0) REVERT: E 375 GLN cc_start: 0.8374 (tp40) cc_final: 0.8118 (tp40) REVERT: E 376 ARG cc_start: 0.8486 (tpt170) cc_final: 0.8144 (tpt170) REVERT: E 378 LYS cc_start: 0.8590 (ttmm) cc_final: 0.7911 (ttmm) REVERT: E 379 GLU cc_start: 0.8222 (mt-10) cc_final: 0.7606 (mt-10) REVERT: E 381 GLN cc_start: 0.7819 (mt0) cc_final: 0.6999 (mt0) REVERT: E 389 MET cc_start: 0.8278 (mmm) cc_final: 0.7870 (mmm) REVERT: E 415 HIS cc_start: 0.7712 (m-70) cc_final: 0.7388 (m90) REVERT: E 435 ARG cc_start: 0.8523 (ttp80) cc_final: 0.7656 (ttp80) REVERT: E 445 TYR cc_start: 0.7547 (m-80) cc_final: 0.6774 (m-80) REVERT: E 454 ARG cc_start: 0.7897 (ttm-80) cc_final: 0.7338 (ttm-80) REVERT: E 458 ARG cc_start: 0.7869 (mtm110) cc_final: 0.7414 (mtm110) REVERT: E 460 GLU cc_start: 0.8173 (mp0) cc_final: 0.7790 (mp0) REVERT: F 15 ASP cc_start: 0.6479 (OUTLIER) cc_final: 0.6113 (m-30) REVERT: F 27 TYR cc_start: 0.8371 (m-80) cc_final: 0.8153 (m-80) REVERT: F 31 LYS cc_start: 0.7626 (mmtp) cc_final: 0.7335 (mmtp) REVERT: F 67 THR cc_start: 0.7874 (OUTLIER) cc_final: 0.7566 (p) REVERT: F 87 VAL cc_start: 0.7914 (OUTLIER) cc_final: 0.6799 (p) REVERT: F 89 GLU cc_start: 0.7686 (tp30) cc_final: 0.7001 (tp30) REVERT: F 92 LEU cc_start: 0.8382 (mt) cc_final: 0.8052 (mt) REVERT: F 101 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7628 (mt-10) REVERT: F 110 PRO cc_start: 0.8558 (Cg_exo) cc_final: 0.8311 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7357 (ttp-170) cc_final: 0.6427 (ttp-170) REVERT: F 140 LYS cc_start: 0.8504 (mtmt) cc_final: 0.7927 (mtmt) REVERT: F 144 LEU cc_start: 0.8452 (tp) cc_final: 0.8195 (tp) REVERT: F 157 PHE cc_start: 0.7333 (m-10) cc_final: 0.7096 (m-10) REVERT: F 170 GLU cc_start: 0.8260 (tp30) cc_final: 0.7540 (tp30) REVERT: F 173 HIS cc_start: 0.8177 (t-90) cc_final: 0.7569 (t-90) REVERT: F 182 ILE cc_start: 0.7608 (mm) cc_final: 0.7339 (mm) REVERT: F 201 GLU cc_start: 0.7644 (tp30) cc_final: 0.7254 (tp30) REVERT: F 202 MET cc_start: 0.8087 (mmp) cc_final: 0.7716 (mmp) REVERT: F 203 LYS cc_start: 0.8435 (mtpp) cc_final: 0.7820 (mtpp) REVERT: F 234 THR cc_start: 0.8817 (t) cc_final: 0.8554 (p) REVERT: F 238 TYR cc_start: 0.8578 (t80) cc_final: 0.8073 (t80) REVERT: F 242 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7870 (mm-30) REVERT: F 246 ASP cc_start: 0.7925 (m-30) cc_final: 0.7423 (m-30) REVERT: F 248 LEU cc_start: 0.7973 (mt) cc_final: 0.7613 (mt) REVERT: F 254 ILE cc_start: 0.7991 (tp) cc_final: 0.7693 (tp) REVERT: F 278 GLN cc_start: 0.7745 (pm20) cc_final: 0.7398 (pm20) REVERT: F 285 MET cc_start: 0.8025 (ttp) cc_final: 0.7818 (ttp) REVERT: F 287 GLN cc_start: 0.8306 (mt0) cc_final: 0.8015 (mt0) REVERT: F 289 GLN cc_start: 0.8326 (mt0) cc_final: 0.8041 (mt0) REVERT: F 291 ARG cc_start: 0.8175 (mtp180) cc_final: 0.7874 (mtp180) REVERT: F 334 LYS cc_start: 0.8210 (mttt) cc_final: 0.7670 (mttt) REVERT: F 341 TYR cc_start: 0.7813 (m-80) cc_final: 0.7305 (m-80) REVERT: F 358 ILE cc_start: 0.8433 (mm) cc_final: 0.8035 (tp) REVERT: F 365 GLN cc_start: 0.8440 (tp40) cc_final: 0.7892 (tp40) REVERT: F 369 LYS cc_start: 0.8766 (tppt) cc_final: 0.8509 (tppt) REVERT: F 375 GLN cc_start: 0.8384 (tp40) cc_final: 0.7958 (tp40) REVERT: F 376 ARG cc_start: 0.8219 (tpt90) cc_final: 0.7145 (tpt90) REVERT: F 378 LYS cc_start: 0.8810 (OUTLIER) cc_final: 0.8311 (ttpt) REVERT: F 379 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7799 (mt-10) REVERT: F 391 GLU cc_start: 0.7358 (tm-30) cc_final: 0.7020 (tm-30) REVERT: F 405 ARG cc_start: 0.8514 (mpt180) cc_final: 0.7970 (mmt90) REVERT: F 435 ARG cc_start: 0.8057 (ttp80) cc_final: 0.7618 (ttp80) REVERT: F 458 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.7842 (ptt180) REVERT: G 11 LYS cc_start: 0.8559 (tptt) cc_final: 0.8309 (tptt) REVERT: G 18 LYS cc_start: 0.8159 (mttm) cc_final: 0.7825 (mttm) REVERT: G 22 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.8095 (mp10) REVERT: G 27 MET cc_start: 0.7579 (mtp) cc_final: 0.7220 (mtp) REVERT: G 29 MET cc_start: 0.8640 (mmm) cc_final: 0.8209 (mmp) REVERT: G 70 MET cc_start: 0.4802 (mmm) cc_final: 0.4452 (mmm) REVERT: G 123 ARG cc_start: 0.7702 (mtm180) cc_final: 0.7193 (mtm180) REVERT: G 145 ASP cc_start: 0.7686 (m-30) cc_final: 0.7241 (m-30) REVERT: G 146 GLN cc_start: 0.7876 (OUTLIER) cc_final: 0.7272 (pp30) REVERT: G 154 GLU cc_start: 0.6746 (OUTLIER) cc_final: 0.6067 (pp20) REVERT: G 177 HIS cc_start: 0.7818 (t-90) cc_final: 0.7410 (t-90) REVERT: G 180 SER cc_start: 0.7858 (OUTLIER) cc_final: 0.7565 (p) REVERT: G 236 LYS cc_start: 0.8867 (mmmt) cc_final: 0.8355 (mmmt) REVERT: G 256 GLU cc_start: 0.8336 (tp30) cc_final: 0.7826 (tp30) REVERT: G 267 ARG cc_start: 0.8179 (mtm-85) cc_final: 0.7938 (mtm-85) outliers start: 182 outliers final: 105 residues processed: 1263 average time/residue: 0.3898 time to fit residues: 727.6724 Evaluate side-chains 1330 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1196 time to evaluate : 2.567 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 187 LYS Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain B residue 42 HIS Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 113 GLN Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 137 MET Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 416 THR Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 31 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 71 VAL Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 104 ILE Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 187 LYS Chi-restraints excluded: chain C residue 203 SER Chi-restraints excluded: chain C residue 207 THR Chi-restraints excluded: chain C residue 289 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 337 ILE Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 401 ASP Chi-restraints excluded: chain C residue 404 LYS Chi-restraints excluded: chain C residue 430 VAL Chi-restraints excluded: chain C residue 499 VAL Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 114 ARG Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 143 ASP Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 390 ASP Chi-restraints excluded: chain D residue 431 LYS Chi-restraints excluded: chain D residue 461 GLU Chi-restraints excluded: chain D residue 467 LYS Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 264 VAL Chi-restraints excluded: chain E residue 273 SER Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 370 VAL Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 15 ASP Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 77 ILE Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 133 GLU Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 168 ILE Chi-restraints excluded: chain F residue 184 VAL Chi-restraints excluded: chain F residue 213 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 330 ASN Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 419 GLN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 36 ASN Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 97 ASN Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 249 ASN Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 249 optimal weight: 0.9980 chunk 170 optimal weight: 3.9990 chunk 4 optimal weight: 0.9990 chunk 223 optimal weight: 0.5980 chunk 123 optimal weight: 9.9990 chunk 255 optimal weight: 10.0000 chunk 207 optimal weight: 9.9990 chunk 0 optimal weight: 10.0000 chunk 153 optimal weight: 2.9990 chunk 268 optimal weight: 10.0000 chunk 75 optimal weight: 0.5980 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 172 GLN A 333 ASN ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 333 ASN ** B 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 466 GLN ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 169 GLN F 372 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7024 moved from start: 0.4771 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 24579 Z= 0.172 Angle : 0.584 10.029 33325 Z= 0.309 Chirality : 0.045 0.206 3836 Planarity : 0.005 0.060 4348 Dihedral : 8.161 87.940 3583 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 5.47 % Allowed : 25.14 % Favored : 69.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.15), residues: 3104 helix: 0.75 (0.15), residues: 1254 sheet: 0.04 (0.23), residues: 519 loop : -0.85 (0.17), residues: 1331 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.001 HIS F 447 PHE 0.026 0.001 PHE B 291 TYR 0.023 0.002 TYR A 389 ARG 0.010 0.000 ARG E 120 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1185 time to evaluate : 2.665 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: A 27 ASP cc_start: 0.7109 (m-30) cc_final: 0.6703 (m-30) REVERT: A 47 VAL cc_start: 0.8099 (OUTLIER) cc_final: 0.7697 (m) REVERT: A 48 MET cc_start: 0.7255 (mtm) cc_final: 0.6929 (mtm) REVERT: A 54 GLU cc_start: 0.7549 (pt0) cc_final: 0.7173 (pt0) REVERT: A 83 LYS cc_start: 0.8118 (mttt) cc_final: 0.7691 (mttt) REVERT: A 84 GLU cc_start: 0.7181 (tm-30) cc_final: 0.6485 (tm-30) REVERT: A 95 MET cc_start: 0.7905 (tpt) cc_final: 0.7329 (tpt) REVERT: A 127 ARG cc_start: 0.7584 (mtp85) cc_final: 0.7355 (mmp80) REVERT: A 139 ARG cc_start: 0.7765 (mtp85) cc_final: 0.6600 (mtt180) REVERT: A 140 ARG cc_start: 0.7863 (mtp-110) cc_final: 0.7264 (mtp-110) REVERT: A 142 VAL cc_start: 0.8208 (m) cc_final: 0.7943 (p) REVERT: A 144 GLU cc_start: 0.7681 (OUTLIER) cc_final: 0.7000 (pt0) REVERT: A 157 VAL cc_start: 0.8426 (OUTLIER) cc_final: 0.7930 (p) REVERT: A 191 MET cc_start: 0.6992 (tpp) cc_final: 0.6416 (tpp) REVERT: A 192 ILE cc_start: 0.7849 (mt) cc_final: 0.6768 (mt) REVERT: A 206 ARG cc_start: 0.8240 (ttt180) cc_final: 0.7531 (ttt180) REVERT: A 210 GLU cc_start: 0.8279 (mm-30) cc_final: 0.7731 (mm-30) REVERT: A 245 MET cc_start: 0.7769 (mtt) cc_final: 0.7173 (mtt) REVERT: A 252 LYS cc_start: 0.7837 (mtpp) cc_final: 0.7452 (mtpp) REVERT: A 266 GLN cc_start: 0.8617 (tt0) cc_final: 0.8241 (tm-30) REVERT: A 272 GLU cc_start: 0.7926 (mt-10) cc_final: 0.7463 (mt-10) REVERT: A 275 LEU cc_start: 0.8423 (mt) cc_final: 0.8027 (mt) REVERT: A 284 GLU cc_start: 0.7364 (OUTLIER) cc_final: 0.6474 (mp0) REVERT: A 286 TYR cc_start: 0.7812 (m-80) cc_final: 0.6983 (m-80) REVERT: A 299 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7227 (mt-10) REVERT: A 333 ASN cc_start: 0.8306 (m-40) cc_final: 0.8007 (t0) REVERT: A 371 GLN cc_start: 0.8091 (pm20) cc_final: 0.7788 (pm20) REVERT: A 375 MET cc_start: 0.8314 (tpp) cc_final: 0.7773 (tpp) REVERT: A 377 LYS cc_start: 0.8216 (tttp) cc_final: 0.7942 (tttp) REVERT: A 385 ASP cc_start: 0.8492 (m-30) cc_final: 0.8140 (m-30) REVERT: A 391 GLU cc_start: 0.7893 (tp30) cc_final: 0.7440 (tp30) REVERT: A 397 GLN cc_start: 0.7736 (pt0) cc_final: 0.7427 (pt0) REVERT: A 409 LYS cc_start: 0.8221 (mttt) cc_final: 0.7965 (mttt) REVERT: A 418 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7125 (mt-10) REVERT: A 455 ARG cc_start: 0.8401 (ttp80) cc_final: 0.8115 (ttp80) REVERT: A 460 PHE cc_start: 0.8257 (t80) cc_final: 0.7955 (t80) REVERT: A 461 TYR cc_start: 0.8045 (m-80) cc_final: 0.7374 (m-80) REVERT: B 48 MET cc_start: 0.7650 (mtm) cc_final: 0.6771 (mtm) REVERT: B 49 SER cc_start: 0.8160 (t) cc_final: 0.7599 (p) REVERT: B 55 PHE cc_start: 0.8271 (m-80) cc_final: 0.7842 (m-80) REVERT: B 84 GLU cc_start: 0.6897 (tm-30) cc_final: 0.6446 (tm-30) REVERT: B 93 ARG cc_start: 0.6801 (OUTLIER) cc_final: 0.6360 (ptt180) REVERT: B 94 ILE cc_start: 0.7988 (mm) cc_final: 0.7686 (mm) REVERT: B 95 MET cc_start: 0.6796 (tpt) cc_final: 0.5967 (tpt) REVERT: B 96 GLU cc_start: 0.7209 (mt-10) cc_final: 0.6803 (mt-10) REVERT: B 122 GLU cc_start: 0.7731 (tp30) cc_final: 0.7299 (tp30) REVERT: B 129 ILE cc_start: 0.7376 (OUTLIER) cc_final: 0.6934 (pt) REVERT: B 144 GLU cc_start: 0.7673 (pt0) cc_final: 0.7121 (pt0) REVERT: B 164 ARG cc_start: 0.7091 (mtm180) cc_final: 0.6595 (mtm-85) REVERT: B 165 GLU cc_start: 0.6302 (tp30) cc_final: 0.5879 (tp30) REVERT: B 172 GLN cc_start: 0.8325 (mt0) cc_final: 0.8044 (mt0) REVERT: B 175 LYS cc_start: 0.8041 (mtmm) cc_final: 0.7309 (mtmm) REVERT: B 202 GLU cc_start: 0.7803 (tp30) cc_final: 0.7491 (tp30) REVERT: B 214 LYS cc_start: 0.8675 (ttpt) cc_final: 0.8450 (tppt) REVERT: B 230 GLN cc_start: 0.8038 (mm-40) cc_final: 0.7489 (mp10) REVERT: B 250 MET cc_start: 0.7631 (ttp) cc_final: 0.7111 (ttp) REVERT: B 252 LYS cc_start: 0.8494 (mtpp) cc_final: 0.7960 (mtmm) REVERT: B 256 VAL cc_start: 0.8549 (t) cc_final: 0.8237 (m) REVERT: B 265 LYS cc_start: 0.8278 (mttp) cc_final: 0.8053 (mttp) REVERT: B 286 TYR cc_start: 0.7872 (m-80) cc_final: 0.7605 (m-80) REVERT: B 294 HIS cc_start: 0.8030 (m170) cc_final: 0.7727 (m-70) REVERT: B 333 ASN cc_start: 0.8446 (OUTLIER) cc_final: 0.7763 (t0) REVERT: B 334 VAL cc_start: 0.8695 (t) cc_final: 0.8424 (p) REVERT: B 375 MET cc_start: 0.8040 (tpp) cc_final: 0.7255 (tpp) REVERT: B 407 GLN cc_start: 0.8116 (mt0) cc_final: 0.7666 (mt0) REVERT: B 409 LYS cc_start: 0.8807 (tptt) cc_final: 0.8230 (tptt) REVERT: B 421 LYS cc_start: 0.7898 (OUTLIER) cc_final: 0.7546 (tttt) REVERT: B 461 TYR cc_start: 0.8132 (m-80) cc_final: 0.7733 (m-80) REVERT: C 48 MET cc_start: 0.6899 (mtm) cc_final: 0.6624 (mtm) REVERT: C 51 GLU cc_start: 0.6220 (tt0) cc_final: 0.5706 (tt0) REVERT: C 83 LYS cc_start: 0.7064 (mttt) cc_final: 0.6749 (mmtt) REVERT: C 132 ARG cc_start: 0.7789 (mtt-85) cc_final: 0.7326 (mtt-85) REVERT: C 137 MET cc_start: 0.7405 (OUTLIER) cc_final: 0.7185 (mtm) REVERT: C 150 ILE cc_start: 0.7151 (mt) cc_final: 0.6926 (mt) REVERT: C 163 GLN cc_start: 0.7896 (tt0) cc_final: 0.7083 (pp30) REVERT: C 186 GLN cc_start: 0.8072 (mm110) cc_final: 0.7454 (mm110) REVERT: C 196 VAL cc_start: 0.7440 (t) cc_final: 0.7062 (m) REVERT: C 200 GLN cc_start: 0.7515 (mm-40) cc_final: 0.6628 (mm-40) REVERT: C 202 GLU cc_start: 0.8163 (tp30) cc_final: 0.7869 (tp30) REVERT: C 206 ARG cc_start: 0.8331 (tpt170) cc_final: 0.7596 (tpt170) REVERT: C 247 GLU cc_start: 0.7891 (pt0) cc_final: 0.7555 (pt0) REVERT: C 250 MET cc_start: 0.7127 (ttp) cc_final: 0.6638 (ttp) REVERT: C 252 LYS cc_start: 0.8217 (mtpp) cc_final: 0.7491 (mtpp) REVERT: C 263 LEU cc_start: 0.8041 (mt) cc_final: 0.7592 (mt) REVERT: C 266 GLN cc_start: 0.8497 (tt0) cc_final: 0.8084 (tt0) REVERT: C 273 LEU cc_start: 0.8578 (tt) cc_final: 0.8323 (tt) REVERT: C 276 LEU cc_start: 0.8512 (mt) cc_final: 0.8265 (mt) REVERT: C 277 LEU cc_start: 0.8476 (mt) cc_final: 0.8192 (mt) REVERT: C 283 ARG cc_start: 0.7797 (ttm170) cc_final: 0.7441 (ttm170) REVERT: C 284 GLU cc_start: 0.7345 (mm-30) cc_final: 0.6902 (mm-30) REVERT: C 289 ASP cc_start: 0.7312 (OUTLIER) cc_final: 0.7050 (m-30) REVERT: C 295 SER cc_start: 0.7117 (m) cc_final: 0.6842 (p) REVERT: C 313 LEU cc_start: 0.7549 (tp) cc_final: 0.6438 (tp) REVERT: C 322 GLN cc_start: 0.6828 (mm-40) cc_final: 0.6576 (mm-40) REVERT: C 333 ASN cc_start: 0.8323 (m-40) cc_final: 0.7894 (m-40) REVERT: C 354 ARG cc_start: 0.6913 (mtt90) cc_final: 0.6349 (mtt90) REVERT: C 361 LEU cc_start: 0.8662 (mp) cc_final: 0.8354 (mp) REVERT: C 373 LYS cc_start: 0.8227 (ttpp) cc_final: 0.7713 (ttpp) REVERT: C 375 MET cc_start: 0.7473 (tpp) cc_final: 0.7098 (tpp) REVERT: C 377 LYS cc_start: 0.8462 (tttp) cc_final: 0.8074 (tttp) REVERT: C 397 GLN cc_start: 0.8303 (pt0) cc_final: 0.8065 (pp30) REVERT: C 398 PHE cc_start: 0.7819 (m-80) cc_final: 0.7529 (m-80) REVERT: C 409 LYS cc_start: 0.8242 (tptt) cc_final: 0.7412 (tptt) REVERT: C 417 VAL cc_start: 0.8196 (OUTLIER) cc_final: 0.7532 (p) REVERT: C 418 GLU cc_start: 0.8080 (mm-30) cc_final: 0.6916 (mm-30) REVERT: C 421 LYS cc_start: 0.7775 (mttp) cc_final: 0.7046 (mttp) REVERT: C 426 GLN cc_start: 0.7453 (mp10) cc_final: 0.6933 (mp10) REVERT: C 455 ARG cc_start: 0.8713 (ttp80) cc_final: 0.8196 (ttp80) REVERT: C 463 PHE cc_start: 0.8590 (t80) cc_final: 0.8367 (t80) REVERT: C 489 LYS cc_start: 0.8457 (tttt) cc_final: 0.8028 (tttt) REVERT: C 496 LYS cc_start: 0.8828 (mttt) cc_final: 0.8435 (mttt) REVERT: D 8 GLN cc_start: 0.7411 (mt0) cc_final: 0.6797 (mt0) REVERT: D 10 MET cc_start: 0.6491 (mtm) cc_final: 0.6122 (mtm) REVERT: D 17 LYS cc_start: 0.7671 (tttt) cc_final: 0.7105 (tttt) REVERT: D 54 LEU cc_start: 0.7964 (mt) cc_final: 0.7712 (mt) REVERT: D 60 ARG cc_start: 0.7555 (mtt90) cc_final: 0.7221 (mtt180) REVERT: D 72 ARG cc_start: 0.7733 (mtm180) cc_final: 0.7085 (mtm-85) REVERT: D 89 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7098 (mm-30) REVERT: D 101 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7415 (mm-30) REVERT: D 114 ARG cc_start: 0.8026 (ttt90) cc_final: 0.7650 (ttt90) REVERT: D 115 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7427 (mtt-85) REVERT: D 120 ARG cc_start: 0.8020 (ttt180) cc_final: 0.7439 (ttt180) REVERT: D 128 LEU cc_start: 0.7898 (mt) cc_final: 0.7557 (mt) REVERT: D 143 ASP cc_start: 0.7281 (t0) cc_final: 0.6826 (t0) REVERT: D 150 LYS cc_start: 0.8320 (ttpt) cc_final: 0.7750 (ttpt) REVERT: D 179 HIS cc_start: 0.7755 (t-90) cc_final: 0.7178 (t-170) REVERT: D 199 TYR cc_start: 0.8234 (t80) cc_final: 0.7982 (t80) REVERT: D 202 MET cc_start: 0.8170 (mmt) cc_final: 0.7621 (mmt) REVERT: D 203 LYS cc_start: 0.8243 (mmmm) cc_final: 0.7523 (mmmm) REVERT: D 210 LYS cc_start: 0.8022 (mtmm) cc_final: 0.7696 (mtmm) REVERT: D 226 MET cc_start: 0.7589 (ttp) cc_final: 0.6740 (ttp) REVERT: D 227 ARG cc_start: 0.7279 (mmt180) cc_final: 0.6470 (tpp-160) REVERT: D 242 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7293 (mm-30) REVERT: D 243 GLN cc_start: 0.8040 (mm-40) cc_final: 0.7346 (mm-40) REVERT: D 248 LEU cc_start: 0.7691 (mp) cc_final: 0.6945 (mp) REVERT: D 270 ARG cc_start: 0.7086 (mtt180) cc_final: 0.6761 (mtt180) REVERT: D 277 TYR cc_start: 0.7074 (m-80) cc_final: 0.6637 (m-80) REVERT: D 278 GLN cc_start: 0.7859 (pm20) cc_final: 0.7467 (pm20) REVERT: D 284 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7023 (mt-10) REVERT: D 290 GLU cc_start: 0.7319 (mm-30) cc_final: 0.6906 (mm-30) REVERT: D 315 ASP cc_start: 0.6942 (t70) cc_final: 0.6478 (t0) REVERT: D 326 ASP cc_start: 0.6164 (m-30) cc_final: 0.5604 (m-30) REVERT: D 333 ARG cc_start: 0.7923 (OUTLIER) cc_final: 0.7150 (ttm110) REVERT: D 337 GLU cc_start: 0.8269 (mt-10) cc_final: 0.7998 (mt-10) REVERT: D 341 TYR cc_start: 0.6685 (m-80) cc_final: 0.6130 (m-80) REVERT: D 357 GLU cc_start: 0.8139 (pt0) cc_final: 0.7900 (pt0) REVERT: D 361 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7486 (mm-30) REVERT: D 369 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8391 (mtmt) REVERT: D 371 GLN cc_start: 0.8199 (mt0) cc_final: 0.7619 (mt0) REVERT: D 376 ARG cc_start: 0.8065 (tpt170) cc_final: 0.7010 (tpt170) REVERT: D 377 TYR cc_start: 0.8501 (t80) cc_final: 0.8163 (t80) REVERT: D 378 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8175 (tptt) REVERT: D 380 LEU cc_start: 0.7895 (mt) cc_final: 0.7527 (mt) REVERT: D 381 GLN cc_start: 0.7435 (pt0) cc_final: 0.7232 (pt0) REVERT: D 386 ILE cc_start: 0.7769 (mt) cc_final: 0.7490 (mt) REVERT: D 391 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7151 (mm-30) REVERT: D 395 GLU cc_start: 0.8178 (mp0) cc_final: 0.7932 (mp0) REVERT: D 397 LYS cc_start: 0.8226 (tttt) cc_final: 0.7796 (tttt) REVERT: D 400 VAL cc_start: 0.8715 (t) cc_final: 0.8508 (m) REVERT: D 409 PHE cc_start: 0.7949 (t80) cc_final: 0.7625 (t80) REVERT: D 419 GLN cc_start: 0.8313 (pp30) cc_final: 0.7636 (pp30) REVERT: D 431 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8546 (mppt) REVERT: D 435 ARG cc_start: 0.7900 (ttp80) cc_final: 0.6636 (ttp80) REVERT: D 439 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7683 (mm-30) REVERT: D 446 ASP cc_start: 0.7558 (m-30) cc_final: 0.7175 (m-30) REVERT: D 450 GLU cc_start: 0.7618 (pt0) cc_final: 0.7109 (pt0) REVERT: D 465 LYS cc_start: 0.8392 (tttt) cc_final: 0.7953 (tttt) REVERT: E 3 ARG cc_start: 0.7498 (mtm-85) cc_final: 0.7195 (mtm-85) REVERT: E 5 ARG cc_start: 0.6428 (ptp-110) cc_final: 0.6006 (ptp-110) REVERT: E 10 MET cc_start: 0.6994 (ptp) cc_final: 0.6772 (ptp) REVERT: E 16 VAL cc_start: 0.7615 (t) cc_final: 0.7228 (p) REVERT: E 17 LYS cc_start: 0.7299 (tppt) cc_final: 0.6641 (tppt) REVERT: E 32 ILE cc_start: 0.7531 (mt) cc_final: 0.6831 (mt) REVERT: E 47 THR cc_start: 0.7309 (t) cc_final: 0.6871 (m) REVERT: E 64 MET cc_start: 0.6147 (mmt) cc_final: 0.5864 (mmt) REVERT: E 74 MET cc_start: 0.7262 (OUTLIER) cc_final: 0.6818 (ttm) REVERT: E 89 GLU cc_start: 0.6908 (mm-30) cc_final: 0.6409 (mm-30) REVERT: E 104 ASP cc_start: 0.7294 (p0) cc_final: 0.6608 (p0) REVERT: E 106 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7383 (mt-10) REVERT: E 124 LYS cc_start: 0.7402 (mttt) cc_final: 0.7149 (mttt) REVERT: E 131 GLU cc_start: 0.7061 (tt0) cc_final: 0.6667 (tm-30) REVERT: E 134 ILE cc_start: 0.8396 (mt) cc_final: 0.7842 (mt) REVERT: E 143 ASP cc_start: 0.7767 (m-30) cc_final: 0.7516 (m-30) REVERT: E 150 LYS cc_start: 0.8054 (mttt) cc_final: 0.7453 (mttm) REVERT: E 153 LYS cc_start: 0.7005 (mmtm) cc_final: 0.6755 (mmtm) REVERT: E 164 LYS cc_start: 0.7680 (mtpt) cc_final: 0.7213 (mtpt) REVERT: E 167 LEU cc_start: 0.8497 (tp) cc_final: 0.8265 (tp) REVERT: E 168 ILE cc_start: 0.8263 (mt) cc_final: 0.8001 (mt) REVERT: E 170 GLU cc_start: 0.8026 (tp30) cc_final: 0.7235 (tp30) REVERT: E 177 GLN cc_start: 0.8135 (tt0) cc_final: 0.7557 (tt0) REVERT: E 178 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7038 (mm-30) REVERT: E 179 HIS cc_start: 0.7838 (m90) cc_final: 0.7330 (m90) REVERT: E 185 PHE cc_start: 0.7011 (t80) cc_final: 0.6403 (t80) REVERT: E 193 ARG cc_start: 0.7824 (ttp80) cc_final: 0.7378 (tmm-80) REVERT: E 196 ASN cc_start: 0.7868 (t0) cc_final: 0.7563 (t0) REVERT: E 202 MET cc_start: 0.7771 (mmt) cc_final: 0.6923 (mmt) REVERT: E 203 LYS cc_start: 0.8411 (tppt) cc_final: 0.7882 (tppt) REVERT: E 213 MET cc_start: 0.6685 (mtp) cc_final: 0.6251 (mtp) REVERT: E 214 VAL cc_start: 0.7290 (t) cc_final: 0.6859 (p) REVERT: E 230 LEU cc_start: 0.8582 (mt) cc_final: 0.8341 (mt) REVERT: E 234 THR cc_start: 0.8741 (t) cc_final: 0.8287 (p) REVERT: E 237 GLU cc_start: 0.8142 (tt0) cc_final: 0.7654 (mt-10) REVERT: E 238 TYR cc_start: 0.8074 (t80) cc_final: 0.7778 (t80) REVERT: E 248 LEU cc_start: 0.6693 (OUTLIER) cc_final: 0.6339 (tt) REVERT: E 259 GLN cc_start: 0.8088 (tt0) cc_final: 0.7794 (mt0) REVERT: E 263 GLU cc_start: 0.8326 (mt-10) cc_final: 0.7872 (mt-10) REVERT: E 271 MET cc_start: 0.7661 (mtp) cc_final: 0.7298 (mtp) REVERT: E 275 VAL cc_start: 0.8520 (m) cc_final: 0.8023 (m) REVERT: E 277 TYR cc_start: 0.7726 (m-10) cc_final: 0.6805 (m-80) REVERT: E 284 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7101 (mp0) REVERT: E 289 GLN cc_start: 0.8023 (mm-40) cc_final: 0.7530 (mm-40) REVERT: E 291 ARG cc_start: 0.7965 (mtp180) cc_final: 0.7547 (mtp180) REVERT: E 307 TYR cc_start: 0.7664 (t80) cc_final: 0.7148 (t80) REVERT: E 313 TYR cc_start: 0.7651 (m-80) cc_final: 0.7094 (m-80) REVERT: E 316 PRO cc_start: 0.7734 (Cg_exo) cc_final: 0.7428 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7803 (ttm-80) cc_final: 0.7417 (ttm-80) REVERT: E 365 GLN cc_start: 0.8523 (mt0) cc_final: 0.8095 (mt0) REVERT: E 369 LYS cc_start: 0.8596 (mtmt) cc_final: 0.8065 (mtmt) REVERT: E 372 GLN cc_start: 0.8248 (mt0) cc_final: 0.7842 (mt0) REVERT: E 375 GLN cc_start: 0.8251 (tp40) cc_final: 0.7889 (tp40) REVERT: E 376 ARG cc_start: 0.8421 (tpt170) cc_final: 0.7807 (tpt170) REVERT: E 379 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7533 (mt-10) REVERT: E 389 MET cc_start: 0.8201 (mmm) cc_final: 0.7807 (mmm) REVERT: E 407 GLN cc_start: 0.8351 (tt0) cc_final: 0.7994 (tt0) REVERT: E 415 HIS cc_start: 0.7419 (m-70) cc_final: 0.7102 (m90) REVERT: E 445 TYR cc_start: 0.7465 (m-80) cc_final: 0.6700 (m-80) REVERT: E 454 ARG cc_start: 0.7880 (ttm-80) cc_final: 0.7335 (ttm-80) REVERT: E 460 GLU cc_start: 0.8040 (mp0) cc_final: 0.7552 (mp0) REVERT: F 15 ASP cc_start: 0.6411 (m-30) cc_final: 0.6047 (m-30) REVERT: F 31 LYS cc_start: 0.7625 (mmtp) cc_final: 0.7411 (mmtp) REVERT: F 38 ASN cc_start: 0.7511 (t0) cc_final: 0.6979 (t0) REVERT: F 39 GLU cc_start: 0.7354 (mp0) cc_final: 0.6953 (mp0) REVERT: F 67 THR cc_start: 0.7843 (p) cc_final: 0.7571 (p) REVERT: F 76 VAL cc_start: 0.7325 (t) cc_final: 0.6944 (p) REVERT: F 89 GLU cc_start: 0.7484 (tp30) cc_final: 0.6749 (tp30) REVERT: F 92 LEU cc_start: 0.8340 (mt) cc_final: 0.7963 (mt) REVERT: F 101 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7579 (mt-10) REVERT: F 110 PRO cc_start: 0.8534 (Cg_exo) cc_final: 0.8268 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7395 (ttp-170) cc_final: 0.6315 (ttp-170) REVERT: F 133 GLU cc_start: 0.7267 (pt0) cc_final: 0.6384 (pt0) REVERT: F 140 LYS cc_start: 0.8335 (mtmt) cc_final: 0.7751 (mtmt) REVERT: F 144 LEU cc_start: 0.8408 (tp) cc_final: 0.8180 (tp) REVERT: F 150 LYS cc_start: 0.7790 (ttmt) cc_final: 0.7251 (ttmt) REVERT: F 157 PHE cc_start: 0.7163 (m-80) cc_final: 0.6917 (m-10) REVERT: F 170 GLU cc_start: 0.8108 (tp30) cc_final: 0.7284 (tp30) REVERT: F 182 ILE cc_start: 0.7621 (mm) cc_final: 0.7355 (mm) REVERT: F 201 GLU cc_start: 0.7459 (tp30) cc_final: 0.6772 (tp30) REVERT: F 202 MET cc_start: 0.7972 (mmp) cc_final: 0.7224 (mmp) REVERT: F 203 LYS cc_start: 0.8471 (mtpp) cc_final: 0.7887 (mtpp) REVERT: F 220 GLU cc_start: 0.7574 (mm-30) cc_final: 0.7183 (mm-30) REVERT: F 234 THR cc_start: 0.8787 (t) cc_final: 0.8479 (p) REVERT: F 238 TYR cc_start: 0.8252 (t80) cc_final: 0.7981 (t80) REVERT: F 240 ARG cc_start: 0.7005 (OUTLIER) cc_final: 0.6513 (ptt90) REVERT: F 242 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7684 (mm-30) REVERT: F 246 ASP cc_start: 0.7732 (m-30) cc_final: 0.7308 (m-30) REVERT: F 248 LEU cc_start: 0.8000 (mt) cc_final: 0.7658 (mt) REVERT: F 254 ILE cc_start: 0.7888 (tp) cc_final: 0.7590 (tp) REVERT: F 278 GLN cc_start: 0.7642 (pm20) cc_final: 0.7400 (pm20) REVERT: F 287 GLN cc_start: 0.8228 (mt0) cc_final: 0.7966 (mt0) REVERT: F 289 GLN cc_start: 0.8231 (mt0) cc_final: 0.7859 (mt0) REVERT: F 326 ASP cc_start: 0.7230 (m-30) cc_final: 0.6998 (t0) REVERT: F 332 GLU cc_start: 0.6811 (OUTLIER) cc_final: 0.6175 (mt-10) REVERT: F 334 LYS cc_start: 0.8096 (mttt) cc_final: 0.7605 (mttt) REVERT: F 341 TYR cc_start: 0.7641 (m-80) cc_final: 0.7264 (m-80) REVERT: F 358 ILE cc_start: 0.8423 (mm) cc_final: 0.8008 (tp) REVERT: F 365 GLN cc_start: 0.8353 (tp40) cc_final: 0.7763 (tp40) REVERT: F 369 LYS cc_start: 0.8672 (tppt) cc_final: 0.8403 (tppt) REVERT: F 376 ARG cc_start: 0.8158 (tpt90) cc_final: 0.6951 (tpt90) REVERT: F 378 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8380 (ttpt) REVERT: F 379 GLU cc_start: 0.8208 (mt-10) cc_final: 0.7675 (mt-10) REVERT: F 391 GLU cc_start: 0.7376 (tm-30) cc_final: 0.6836 (tm-30) REVERT: F 405 ARG cc_start: 0.8317 (mpt180) cc_final: 0.7720 (mmt90) REVERT: F 435 ARG cc_start: 0.7872 (ttp80) cc_final: 0.7426 (ttp80) REVERT: F 438 LYS cc_start: 0.8320 (tttt) cc_final: 0.7992 (tttt) REVERT: F 439 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7933 (mt-10) REVERT: F 467 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7836 (tptm) REVERT: G 18 LYS cc_start: 0.8032 (mttm) cc_final: 0.7713 (mttm) REVERT: G 22 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.8007 (mp10) REVERT: G 25 LYS cc_start: 0.7803 (tptt) cc_final: 0.7146 (tptt) REVERT: G 27 MET cc_start: 0.7375 (mtp) cc_final: 0.7163 (mtp) REVERT: G 29 MET cc_start: 0.8592 (mmm) cc_final: 0.8065 (mmp) REVERT: G 70 MET cc_start: 0.4753 (mmm) cc_final: 0.4391 (mmm) REVERT: G 123 ARG cc_start: 0.7551 (mtm180) cc_final: 0.6992 (mtm180) REVERT: G 132 ARG cc_start: 0.8584 (mpt180) cc_final: 0.8250 (mpt180) REVERT: G 134 MET cc_start: 0.4968 (mtm) cc_final: 0.4107 (mtm) REVERT: G 145 ASP cc_start: 0.7473 (m-30) cc_final: 0.7247 (m-30) REVERT: G 146 GLN cc_start: 0.7840 (OUTLIER) cc_final: 0.7224 (pp30) REVERT: G 154 GLU cc_start: 0.6673 (OUTLIER) cc_final: 0.6002 (pp20) REVERT: G 177 HIS cc_start: 0.7827 (t-90) cc_final: 0.7423 (t-90) REVERT: G 180 SER cc_start: 0.7800 (OUTLIER) cc_final: 0.7467 (p) REVERT: G 183 GLN cc_start: 0.8105 (mt0) cc_final: 0.7870 (mt0) REVERT: G 187 THR cc_start: 0.7091 (OUTLIER) cc_final: 0.6761 (p) REVERT: G 236 LYS cc_start: 0.8734 (mmmt) cc_final: 0.8184 (mmmt) REVERT: G 243 ARG cc_start: 0.8713 (ttm-80) cc_final: 0.8448 (ttm-80) REVERT: G 256 GLU cc_start: 0.8185 (tp30) cc_final: 0.7593 (tp30) REVERT: G 259 ARG cc_start: 0.8229 (ptm-80) cc_final: 0.7875 (ptm-80) REVERT: G 267 ARG cc_start: 0.8096 (mtm-85) cc_final: 0.7861 (mtm-85) REVERT: G 285 ASN cc_start: 0.7762 (t0) cc_final: 0.7542 (m-40) outliers start: 140 outliers final: 78 residues processed: 1229 average time/residue: 0.4048 time to fit residues: 735.2489 Evaluate side-chains 1281 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 1176 time to evaluate : 2.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 65 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 93 ARG Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 137 MET Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 187 LYS Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 391 GLU Chi-restraints excluded: chain B residue 421 LYS Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 452 ASP Chi-restraints excluded: chain B residue 466 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 144 GLU Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 289 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 404 LYS Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 115 ARG Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 394 ASP Chi-restraints excluded: chain D residue 431 LYS Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 267 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 116 ASP Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 460 GLU Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain F residue 467 LYS Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 100 optimal weight: 20.0000 chunk 269 optimal weight: 1.9990 chunk 59 optimal weight: 3.9990 chunk 175 optimal weight: 0.1980 chunk 73 optimal weight: 6.9990 chunk 299 optimal weight: 10.0000 chunk 248 optimal weight: 20.0000 chunk 138 optimal weight: 30.0000 chunk 24 optimal weight: 0.9980 chunk 99 optimal weight: 7.9990 chunk 157 optimal weight: 6.9990 overall best weight: 2.8386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 333 ASN ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 419 GLN G 266 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7065 moved from start: 0.5099 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 24579 Z= 0.247 Angle : 0.610 10.954 33325 Z= 0.333 Chirality : 0.045 0.197 3836 Planarity : 0.005 0.071 4348 Dihedral : 8.081 83.368 3581 Min Nonbonded Distance : 1.777 Molprobity Statistics. All-atom Clashscore : 12.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.83 % Favored : 95.14 % Rotamer: Outliers : 5.28 % Allowed : 26.35 % Favored : 68.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.15), residues: 3104 helix: 0.73 (0.15), residues: 1239 sheet: 0.05 (0.23), residues: 512 loop : -0.91 (0.17), residues: 1353 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.013 0.001 HIS B 425 PHE 0.027 0.002 PHE B 291 TYR 0.022 0.002 TYR C 286 ARG 0.008 0.000 ARG C 383 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1190 time to evaluate : 2.414 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: A 27 ASP cc_start: 0.7182 (m-30) cc_final: 0.6779 (m-30) REVERT: A 47 VAL cc_start: 0.8112 (OUTLIER) cc_final: 0.7694 (m) REVERT: A 48 MET cc_start: 0.7279 (mtm) cc_final: 0.6940 (mtm) REVERT: A 67 GLU cc_start: 0.7226 (mm-30) cc_final: 0.6638 (mm-30) REVERT: A 84 GLU cc_start: 0.7316 (tm-30) cc_final: 0.6975 (tm-30) REVERT: A 95 MET cc_start: 0.7881 (tpt) cc_final: 0.7358 (tpt) REVERT: A 140 ARG cc_start: 0.7866 (mtp-110) cc_final: 0.7275 (mtp-110) REVERT: A 142 VAL cc_start: 0.8270 (m) cc_final: 0.8011 (p) REVERT: A 157 VAL cc_start: 0.8440 (OUTLIER) cc_final: 0.7954 (p) REVERT: A 171 ARG cc_start: 0.7460 (ptm160) cc_final: 0.7214 (ptm160) REVERT: A 191 MET cc_start: 0.6973 (tpp) cc_final: 0.6386 (tpp) REVERT: A 206 ARG cc_start: 0.8204 (ttt180) cc_final: 0.7502 (ttt180) REVERT: A 210 GLU cc_start: 0.8301 (mm-30) cc_final: 0.7753 (mm-30) REVERT: A 214 LYS cc_start: 0.8573 (ttpt) cc_final: 0.8215 (tppt) REVERT: A 245 MET cc_start: 0.7867 (mtt) cc_final: 0.7246 (mtt) REVERT: A 252 LYS cc_start: 0.7846 (mtpp) cc_final: 0.7457 (mtpp) REVERT: A 266 GLN cc_start: 0.8648 (tt0) cc_final: 0.8299 (tm-30) REVERT: A 284 GLU cc_start: 0.7372 (OUTLIER) cc_final: 0.6450 (mp0) REVERT: A 286 TYR cc_start: 0.7874 (m-80) cc_final: 0.6994 (m-80) REVERT: A 299 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7300 (mt-10) REVERT: A 343 PHE cc_start: 0.7304 (t80) cc_final: 0.6971 (m-80) REVERT: A 371 GLN cc_start: 0.8055 (pm20) cc_final: 0.7809 (pm20) REVERT: A 375 MET cc_start: 0.8358 (tpp) cc_final: 0.7842 (tpp) REVERT: A 377 LYS cc_start: 0.8208 (tttp) cc_final: 0.7927 (tttp) REVERT: A 385 ASP cc_start: 0.8506 (m-30) cc_final: 0.8145 (m-30) REVERT: A 391 GLU cc_start: 0.7929 (tp30) cc_final: 0.7487 (tp30) REVERT: A 397 GLN cc_start: 0.7798 (pt0) cc_final: 0.7541 (pt0) REVERT: A 409 LYS cc_start: 0.8325 (mttt) cc_final: 0.8047 (mttt) REVERT: A 418 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7220 (mt-10) REVERT: A 426 GLN cc_start: 0.8190 (mm-40) cc_final: 0.7623 (pm20) REVERT: A 455 ARG cc_start: 0.8379 (ttp80) cc_final: 0.7929 (ttp80) REVERT: A 459 GLU cc_start: 0.8594 (mt-10) cc_final: 0.8254 (mt-10) REVERT: A 460 PHE cc_start: 0.8245 (t80) cc_final: 0.7919 (t80) REVERT: A 461 TYR cc_start: 0.8181 (m-10) cc_final: 0.7480 (m-80) REVERT: B 28 VAL cc_start: 0.8117 (m) cc_final: 0.7909 (t) REVERT: B 33 GLN cc_start: 0.7485 (mt0) cc_final: 0.6750 (mt0) REVERT: B 48 MET cc_start: 0.7745 (mtm) cc_final: 0.6950 (mtm) REVERT: B 49 SER cc_start: 0.8203 (t) cc_final: 0.7631 (p) REVERT: B 55 PHE cc_start: 0.8276 (m-80) cc_final: 0.7823 (m-80) REVERT: B 84 GLU cc_start: 0.7010 (tm-30) cc_final: 0.6573 (tm-30) REVERT: B 93 ARG cc_start: 0.6783 (OUTLIER) cc_final: 0.6400 (ptt180) REVERT: B 94 ILE cc_start: 0.8013 (mm) cc_final: 0.7700 (mm) REVERT: B 95 MET cc_start: 0.6717 (tpt) cc_final: 0.5951 (tpt) REVERT: B 96 GLU cc_start: 0.7223 (mt-10) cc_final: 0.6899 (mt-10) REVERT: B 122 GLU cc_start: 0.7740 (tp30) cc_final: 0.7323 (tp30) REVERT: B 129 ILE cc_start: 0.7397 (pt) cc_final: 0.6916 (pt) REVERT: B 144 GLU cc_start: 0.7734 (pt0) cc_final: 0.7187 (pt0) REVERT: B 164 ARG cc_start: 0.7090 (mtm180) cc_final: 0.6471 (mtm-85) REVERT: B 165 GLU cc_start: 0.6432 (tp30) cc_final: 0.5954 (tp30) REVERT: B 172 GLN cc_start: 0.8348 (mt0) cc_final: 0.8075 (mt0) REVERT: B 175 LYS cc_start: 0.8149 (mtmm) cc_final: 0.7421 (mtmm) REVERT: B 189 GLN cc_start: 0.7752 (mp10) cc_final: 0.7104 (mp10) REVERT: B 202 GLU cc_start: 0.7766 (tp30) cc_final: 0.7404 (tp30) REVERT: B 214 LYS cc_start: 0.8681 (ttpt) cc_final: 0.8475 (tppt) REVERT: B 220 TYR cc_start: 0.7160 (p90) cc_final: 0.6568 (p90) REVERT: B 230 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7503 (mp10) REVERT: B 250 MET cc_start: 0.7774 (ttp) cc_final: 0.7207 (ttp) REVERT: B 256 VAL cc_start: 0.8490 (t) cc_final: 0.8246 (m) REVERT: B 265 LYS cc_start: 0.8270 (mttp) cc_final: 0.8015 (mttp) REVERT: B 286 TYR cc_start: 0.7909 (m-80) cc_final: 0.7623 (m-80) REVERT: B 294 HIS cc_start: 0.8098 (m170) cc_final: 0.7858 (m-70) REVERT: B 333 ASN cc_start: 0.8278 (OUTLIER) cc_final: 0.7705 (t0) REVERT: B 334 VAL cc_start: 0.8673 (t) cc_final: 0.8449 (p) REVERT: B 375 MET cc_start: 0.8157 (tpp) cc_final: 0.7337 (tpp) REVERT: B 407 GLN cc_start: 0.8188 (mt0) cc_final: 0.7759 (mt0) REVERT: B 409 LYS cc_start: 0.8839 (tptt) cc_final: 0.8263 (tptt) REVERT: B 421 LYS cc_start: 0.7904 (OUTLIER) cc_final: 0.7570 (tttt) REVERT: B 461 TYR cc_start: 0.8161 (m-80) cc_final: 0.7811 (m-80) REVERT: C 48 MET cc_start: 0.7061 (mtm) cc_final: 0.6760 (mtm) REVERT: C 83 LYS cc_start: 0.7053 (mttt) cc_final: 0.6722 (mmtt) REVERT: C 132 ARG cc_start: 0.7730 (mtt-85) cc_final: 0.7276 (mtt-85) REVERT: C 137 MET cc_start: 0.7427 (OUTLIER) cc_final: 0.7158 (mtm) REVERT: C 150 ILE cc_start: 0.7186 (mt) cc_final: 0.6964 (mt) REVERT: C 164 ARG cc_start: 0.7390 (mtm180) cc_final: 0.6566 (mtm110) REVERT: C 186 GLN cc_start: 0.8220 (mm110) cc_final: 0.7564 (mm110) REVERT: C 196 VAL cc_start: 0.7483 (t) cc_final: 0.7081 (m) REVERT: C 200 GLN cc_start: 0.7484 (mm-40) cc_final: 0.6628 (mm-40) REVERT: C 202 GLU cc_start: 0.8199 (tp30) cc_final: 0.7929 (tp30) REVERT: C 206 ARG cc_start: 0.8301 (tpt170) cc_final: 0.7609 (tpt170) REVERT: C 240 TYR cc_start: 0.7779 (m-80) cc_final: 0.7172 (m-80) REVERT: C 247 GLU cc_start: 0.8014 (pt0) cc_final: 0.7702 (pt0) REVERT: C 250 MET cc_start: 0.7178 (ttp) cc_final: 0.6739 (ttp) REVERT: C 252 LYS cc_start: 0.8232 (mtpp) cc_final: 0.7514 (mtpp) REVERT: C 263 LEU cc_start: 0.8114 (mt) cc_final: 0.7689 (mt) REVERT: C 266 GLN cc_start: 0.8524 (tt0) cc_final: 0.8093 (tt0) REVERT: C 271 ARG cc_start: 0.7865 (tmm-80) cc_final: 0.7477 (ttm-80) REVERT: C 273 LEU cc_start: 0.8610 (tt) cc_final: 0.8375 (tt) REVERT: C 276 LEU cc_start: 0.8534 (mt) cc_final: 0.8289 (mt) REVERT: C 277 LEU cc_start: 0.8525 (mt) cc_final: 0.8250 (mt) REVERT: C 283 ARG cc_start: 0.7828 (ttm170) cc_final: 0.7467 (ttm170) REVERT: C 284 GLU cc_start: 0.7350 (mm-30) cc_final: 0.6940 (mm-30) REVERT: C 295 SER cc_start: 0.7119 (m) cc_final: 0.6904 (p) REVERT: C 303 LYS cc_start: 0.7517 (tmtm) cc_final: 0.7243 (tmtm) REVERT: C 333 ASN cc_start: 0.8371 (m-40) cc_final: 0.7988 (m-40) REVERT: C 354 ARG cc_start: 0.6901 (mtt90) cc_final: 0.6361 (mtt90) REVERT: C 361 LEU cc_start: 0.8664 (mp) cc_final: 0.8346 (mp) REVERT: C 375 MET cc_start: 0.7486 (tpp) cc_final: 0.7125 (tpp) REVERT: C 377 LYS cc_start: 0.8473 (tttp) cc_final: 0.7973 (tttp) REVERT: C 397 GLN cc_start: 0.8385 (pt0) cc_final: 0.8127 (pp30) REVERT: C 398 PHE cc_start: 0.7930 (m-80) cc_final: 0.7612 (m-80) REVERT: C 409 LYS cc_start: 0.8219 (tptt) cc_final: 0.7365 (tptt) REVERT: C 417 VAL cc_start: 0.8203 (OUTLIER) cc_final: 0.7599 (p) REVERT: C 418 GLU cc_start: 0.8092 (mm-30) cc_final: 0.6882 (mm-30) REVERT: C 421 LYS cc_start: 0.7812 (mttp) cc_final: 0.7102 (mttp) REVERT: C 426 GLN cc_start: 0.7584 (mp10) cc_final: 0.7100 (mp10) REVERT: C 455 ARG cc_start: 0.8741 (ttp80) cc_final: 0.8137 (ttp80) REVERT: C 463 PHE cc_start: 0.8622 (t80) cc_final: 0.8403 (t80) REVERT: C 489 LYS cc_start: 0.8517 (tttt) cc_final: 0.8081 (tttt) REVERT: C 496 LYS cc_start: 0.8862 (mttt) cc_final: 0.8465 (mttt) REVERT: C 498 PHE cc_start: 0.7816 (t80) cc_final: 0.6919 (t80) REVERT: D 8 GLN cc_start: 0.7436 (mt0) cc_final: 0.6844 (mt0) REVERT: D 10 MET cc_start: 0.6572 (mtm) cc_final: 0.6238 (mtm) REVERT: D 17 LYS cc_start: 0.7648 (tttt) cc_final: 0.7041 (tttt) REVERT: D 60 ARG cc_start: 0.7608 (mtt90) cc_final: 0.7141 (mtt180) REVERT: D 72 ARG cc_start: 0.7773 (mtm180) cc_final: 0.7146 (mtm-85) REVERT: D 74 MET cc_start: 0.6802 (mtt) cc_final: 0.6537 (mtt) REVERT: D 85 VAL cc_start: 0.8478 (OUTLIER) cc_final: 0.8201 (p) REVERT: D 89 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7165 (mm-30) REVERT: D 101 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7417 (mm-30) REVERT: D 114 ARG cc_start: 0.8009 (ttt90) cc_final: 0.7783 (ttt90) REVERT: D 128 LEU cc_start: 0.7938 (mt) cc_final: 0.7553 (mt) REVERT: D 143 ASP cc_start: 0.7254 (t0) cc_final: 0.6839 (t0) REVERT: D 150 LYS cc_start: 0.8355 (ttpt) cc_final: 0.7771 (ttpt) REVERT: D 179 HIS cc_start: 0.7849 (t-90) cc_final: 0.7248 (t-170) REVERT: D 199 TYR cc_start: 0.8241 (t80) cc_final: 0.8008 (t80) REVERT: D 202 MET cc_start: 0.8212 (mmt) cc_final: 0.7712 (mmt) REVERT: D 203 LYS cc_start: 0.8259 (mmmm) cc_final: 0.7549 (mmmm) REVERT: D 210 LYS cc_start: 0.8046 (mtmm) cc_final: 0.7741 (mtmm) REVERT: D 217 GLN cc_start: 0.6672 (mm-40) cc_final: 0.6162 (mm-40) REVERT: D 226 MET cc_start: 0.7609 (ttp) cc_final: 0.6921 (ttp) REVERT: D 242 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7376 (mm-30) REVERT: D 243 GLN cc_start: 0.8097 (mm-40) cc_final: 0.7387 (mm-40) REVERT: D 248 LEU cc_start: 0.7637 (mp) cc_final: 0.6885 (mp) REVERT: D 270 ARG cc_start: 0.7124 (mtt180) cc_final: 0.6812 (mtt180) REVERT: D 277 TYR cc_start: 0.7080 (m-80) cc_final: 0.6610 (m-80) REVERT: D 278 GLN cc_start: 0.7874 (pm20) cc_final: 0.7484 (pm20) REVERT: D 284 GLU cc_start: 0.7833 (mt-10) cc_final: 0.6994 (mt-10) REVERT: D 290 GLU cc_start: 0.7405 (mm-30) cc_final: 0.7073 (mm-30) REVERT: D 315 ASP cc_start: 0.6876 (t70) cc_final: 0.6405 (t0) REVERT: D 326 ASP cc_start: 0.6219 (m-30) cc_final: 0.5710 (m-30) REVERT: D 337 GLU cc_start: 0.8321 (mt-10) cc_final: 0.8054 (mt-10) REVERT: D 341 TYR cc_start: 0.6775 (m-80) cc_final: 0.6194 (m-80) REVERT: D 357 GLU cc_start: 0.8163 (pt0) cc_final: 0.7911 (pt0) REVERT: D 361 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7425 (mm-30) REVERT: D 365 GLN cc_start: 0.8371 (mm-40) cc_final: 0.7689 (mm-40) REVERT: D 369 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8382 (mtmt) REVERT: D 371 GLN cc_start: 0.8212 (mt0) cc_final: 0.7662 (mt0) REVERT: D 376 ARG cc_start: 0.8080 (tpt170) cc_final: 0.7081 (tpt170) REVERT: D 377 TYR cc_start: 0.8494 (t80) cc_final: 0.8121 (t80) REVERT: D 378 LYS cc_start: 0.8500 (tttt) cc_final: 0.8152 (tptt) REVERT: D 380 LEU cc_start: 0.7935 (mt) cc_final: 0.7604 (mt) REVERT: D 386 ILE cc_start: 0.7844 (mt) cc_final: 0.7554 (mt) REVERT: D 391 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7153 (mm-30) REVERT: D 395 GLU cc_start: 0.8197 (mp0) cc_final: 0.7938 (mp0) REVERT: D 397 LYS cc_start: 0.8256 (tttt) cc_final: 0.7824 (tttt) REVERT: D 400 VAL cc_start: 0.8694 (t) cc_final: 0.8493 (m) REVERT: D 409 PHE cc_start: 0.7996 (t80) cc_final: 0.7665 (t80) REVERT: D 419 GLN cc_start: 0.8417 (pp30) cc_final: 0.7894 (pp30) REVERT: D 431 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.8589 (mtpt) REVERT: D 435 ARG cc_start: 0.7981 (ttp80) cc_final: 0.6758 (ttp80) REVERT: D 439 GLU cc_start: 0.8419 (mm-30) cc_final: 0.7692 (mm-30) REVERT: D 446 ASP cc_start: 0.7632 (m-30) cc_final: 0.7269 (m-30) REVERT: D 450 GLU cc_start: 0.7679 (pt0) cc_final: 0.7209 (pt0) REVERT: D 465 LYS cc_start: 0.8397 (tttt) cc_final: 0.7972 (tttt) REVERT: D 467 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8398 (pttt) REVERT: E 3 ARG cc_start: 0.7530 (mtm-85) cc_final: 0.7221 (mtm-85) REVERT: E 5 ARG cc_start: 0.6417 (ptp-110) cc_final: 0.5945 (ptp-110) REVERT: E 10 MET cc_start: 0.7021 (ptp) cc_final: 0.6765 (ptp) REVERT: E 16 VAL cc_start: 0.7661 (t) cc_final: 0.7276 (p) REVERT: E 17 LYS cc_start: 0.7284 (tppt) cc_final: 0.6622 (tppt) REVERT: E 32 ILE cc_start: 0.7596 (mt) cc_final: 0.7391 (mt) REVERT: E 47 THR cc_start: 0.7301 (t) cc_final: 0.6883 (m) REVERT: E 64 MET cc_start: 0.6059 (mmt) cc_final: 0.5842 (mmt) REVERT: E 89 GLU cc_start: 0.7085 (mm-30) cc_final: 0.6677 (mm-30) REVERT: E 104 ASP cc_start: 0.7422 (p0) cc_final: 0.6869 (p0) REVERT: E 106 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7406 (mt-10) REVERT: E 124 LYS cc_start: 0.7436 (mttt) cc_final: 0.7199 (mttt) REVERT: E 131 GLU cc_start: 0.7105 (tt0) cc_final: 0.6693 (tm-30) REVERT: E 150 LYS cc_start: 0.8079 (mttt) cc_final: 0.7498 (mttm) REVERT: E 164 LYS cc_start: 0.7697 (mtpt) cc_final: 0.7045 (mtpt) REVERT: E 168 ILE cc_start: 0.8286 (mt) cc_final: 0.8047 (mt) REVERT: E 170 GLU cc_start: 0.8003 (tp30) cc_final: 0.7297 (mm-30) REVERT: E 177 GLN cc_start: 0.8301 (tt0) cc_final: 0.8018 (tt0) REVERT: E 178 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7080 (mm-30) REVERT: E 185 PHE cc_start: 0.7057 (t80) cc_final: 0.6427 (t80) REVERT: E 193 ARG cc_start: 0.7814 (ttp80) cc_final: 0.7510 (tmm-80) REVERT: E 196 ASN cc_start: 0.7913 (t0) cc_final: 0.7611 (t0) REVERT: E 202 MET cc_start: 0.7849 (mmt) cc_final: 0.7032 (mmt) REVERT: E 203 LYS cc_start: 0.8437 (tppt) cc_final: 0.7926 (tppt) REVERT: E 213 MET cc_start: 0.6693 (mtp) cc_final: 0.6236 (mtp) REVERT: E 214 VAL cc_start: 0.7228 (t) cc_final: 0.6850 (p) REVERT: E 230 LEU cc_start: 0.8621 (mt) cc_final: 0.8351 (mt) REVERT: E 234 THR cc_start: 0.8733 (t) cc_final: 0.8223 (p) REVERT: E 248 LEU cc_start: 0.6715 (OUTLIER) cc_final: 0.6356 (tt) REVERT: E 259 GLN cc_start: 0.8086 (tt0) cc_final: 0.7779 (mt0) REVERT: E 263 GLU cc_start: 0.8371 (mt-10) cc_final: 0.7796 (mt-10) REVERT: E 271 MET cc_start: 0.7698 (mtp) cc_final: 0.7345 (mtp) REVERT: E 275 VAL cc_start: 0.8516 (m) cc_final: 0.8172 (m) REVERT: E 277 TYR cc_start: 0.7764 (m-10) cc_final: 0.7031 (m-80) REVERT: E 284 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7153 (mp0) REVERT: E 289 GLN cc_start: 0.8033 (mm-40) cc_final: 0.7619 (mm-40) REVERT: E 307 TYR cc_start: 0.7590 (t80) cc_final: 0.7018 (t80) REVERT: E 313 TYR cc_start: 0.7687 (m-80) cc_final: 0.7133 (m-80) REVERT: E 316 PRO cc_start: 0.7759 (Cg_exo) cc_final: 0.7460 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7773 (ttm-80) cc_final: 0.7367 (ttm-80) REVERT: E 369 LYS cc_start: 0.8647 (mtmt) cc_final: 0.8129 (mtmt) REVERT: E 372 GLN cc_start: 0.8303 (mt0) cc_final: 0.7895 (mt0) REVERT: E 375 GLN cc_start: 0.8289 (tp40) cc_final: 0.7936 (tp40) REVERT: E 376 ARG cc_start: 0.8446 (tpt170) cc_final: 0.7894 (tpt170) REVERT: E 379 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7523 (mt-10) REVERT: E 389 MET cc_start: 0.8195 (mmm) cc_final: 0.7773 (mmm) REVERT: E 415 HIS cc_start: 0.7388 (m-70) cc_final: 0.7157 (m90) REVERT: E 437 PHE cc_start: 0.8626 (m-80) cc_final: 0.7848 (m-80) REVERT: E 445 TYR cc_start: 0.7412 (m-80) cc_final: 0.6628 (m-80) REVERT: E 454 ARG cc_start: 0.7861 (ttm-80) cc_final: 0.7340 (ttm-80) REVERT: E 460 GLU cc_start: 0.8178 (mp0) cc_final: 0.7603 (mp0) REVERT: F 15 ASP cc_start: 0.6451 (m-30) cc_final: 0.6099 (m-30) REVERT: F 38 ASN cc_start: 0.7621 (t0) cc_final: 0.7092 (t0) REVERT: F 39 GLU cc_start: 0.7375 (mp0) cc_final: 0.6964 (mp0) REVERT: F 67 THR cc_start: 0.7792 (p) cc_final: 0.7544 (p) REVERT: F 76 VAL cc_start: 0.7325 (t) cc_final: 0.6949 (p) REVERT: F 89 GLU cc_start: 0.7588 (tp30) cc_final: 0.6956 (tp30) REVERT: F 101 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7604 (mt-10) REVERT: F 110 PRO cc_start: 0.8510 (Cg_exo) cc_final: 0.8253 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7431 (ttp-170) cc_final: 0.6371 (ttp-170) REVERT: F 133 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.6438 (pt0) REVERT: F 140 LYS cc_start: 0.8417 (mtmt) cc_final: 0.7649 (mtmt) REVERT: F 144 LEU cc_start: 0.8483 (tp) cc_final: 0.8257 (tp) REVERT: F 150 LYS cc_start: 0.7774 (ttmt) cc_final: 0.7271 (ttmt) REVERT: F 157 PHE cc_start: 0.7210 (m-80) cc_final: 0.6926 (m-10) REVERT: F 170 GLU cc_start: 0.8202 (tp30) cc_final: 0.7365 (tp30) REVERT: F 182 ILE cc_start: 0.7556 (mm) cc_final: 0.7304 (mm) REVERT: F 201 GLU cc_start: 0.7515 (tp30) cc_final: 0.7217 (tp30) REVERT: F 202 MET cc_start: 0.8032 (mmp) cc_final: 0.7658 (mmp) REVERT: F 203 LYS cc_start: 0.8460 (mtpp) cc_final: 0.7861 (mtpp) REVERT: F 234 THR cc_start: 0.8801 (t) cc_final: 0.8499 (p) REVERT: F 238 TYR cc_start: 0.8363 (t80) cc_final: 0.8054 (t80) REVERT: F 240 ARG cc_start: 0.7105 (OUTLIER) cc_final: 0.6688 (ptt90) REVERT: F 242 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7803 (mm-30) REVERT: F 246 ASP cc_start: 0.7672 (m-30) cc_final: 0.7258 (m-30) REVERT: F 278 GLN cc_start: 0.7660 (pm20) cc_final: 0.7359 (pm20) REVERT: F 287 GLN cc_start: 0.8308 (mt0) cc_final: 0.8031 (mt0) REVERT: F 289 GLN cc_start: 0.8224 (mt0) cc_final: 0.7880 (mt0) REVERT: F 325 LEU cc_start: 0.8160 (mt) cc_final: 0.7801 (mt) REVERT: F 332 GLU cc_start: 0.6869 (OUTLIER) cc_final: 0.6371 (mm-30) REVERT: F 334 LYS cc_start: 0.8154 (mttt) cc_final: 0.7681 (mttt) REVERT: F 341 TYR cc_start: 0.7681 (m-80) cc_final: 0.7253 (m-80) REVERT: F 352 ARG cc_start: 0.7439 (mtt-85) cc_final: 0.7052 (mtt-85) REVERT: F 358 ILE cc_start: 0.8377 (mm) cc_final: 0.7953 (tp) REVERT: F 365 GLN cc_start: 0.8381 (tp40) cc_final: 0.7789 (tp40) REVERT: F 369 LYS cc_start: 0.8705 (tppt) cc_final: 0.8441 (tppt) REVERT: F 376 ARG cc_start: 0.8152 (tpt90) cc_final: 0.6973 (tpt90) REVERT: F 378 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8388 (ttpt) REVERT: F 379 GLU cc_start: 0.8267 (mt-10) cc_final: 0.7729 (mt-10) REVERT: F 391 GLU cc_start: 0.7433 (tm-30) cc_final: 0.6955 (tm-30) REVERT: F 405 ARG cc_start: 0.8325 (mpt180) cc_final: 0.7738 (mmt90) REVERT: F 412 GLN cc_start: 0.7267 (tt0) cc_final: 0.6449 (tt0) REVERT: F 435 ARG cc_start: 0.7938 (ttp80) cc_final: 0.7516 (ttp80) REVERT: F 438 LYS cc_start: 0.8353 (tttt) cc_final: 0.8017 (tttt) REVERT: F 439 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7986 (mt-10) REVERT: F 458 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7657 (ptt180) REVERT: F 467 LYS cc_start: 0.8187 (OUTLIER) cc_final: 0.7982 (tptm) REVERT: G 11 LYS cc_start: 0.8550 (tptt) cc_final: 0.8064 (tptt) REVERT: G 18 LYS cc_start: 0.8038 (mttm) cc_final: 0.7379 (mttm) REVERT: G 22 GLN cc_start: 0.8310 (OUTLIER) cc_final: 0.8050 (mp10) REVERT: G 29 MET cc_start: 0.8623 (mmm) cc_final: 0.8114 (mmp) REVERT: G 70 MET cc_start: 0.4800 (mmm) cc_final: 0.4430 (mmm) REVERT: G 88 ARG cc_start: 0.6455 (ptt180) cc_final: 0.6209 (ptt180) REVERT: G 123 ARG cc_start: 0.7618 (mtm180) cc_final: 0.7042 (mtm180) REVERT: G 132 ARG cc_start: 0.8583 (mpt180) cc_final: 0.8347 (mpt180) REVERT: G 146 GLN cc_start: 0.7854 (OUTLIER) cc_final: 0.7249 (pp30) REVERT: G 154 GLU cc_start: 0.6719 (OUTLIER) cc_final: 0.6073 (pp20) REVERT: G 180 SER cc_start: 0.7840 (OUTLIER) cc_final: 0.7530 (p) REVERT: G 183 GLN cc_start: 0.8158 (mt0) cc_final: 0.7943 (mt0) REVERT: G 227 LEU cc_start: 0.8120 (OUTLIER) cc_final: 0.7805 (mm) REVERT: G 236 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8229 (mmmt) REVERT: G 243 ARG cc_start: 0.8765 (ttm-80) cc_final: 0.8117 (tpp80) REVERT: G 256 GLU cc_start: 0.8262 (tp30) cc_final: 0.7620 (tp30) REVERT: G 267 ARG cc_start: 0.8096 (mtm-85) cc_final: 0.7887 (mtm-85) outliers start: 135 outliers final: 93 residues processed: 1229 average time/residue: 0.4107 time to fit residues: 747.2298 Evaluate side-chains 1295 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 1178 time to evaluate : 2.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 289 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 93 ARG Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 137 MET Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 421 LYS Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 93 ARG Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 104 ILE Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 151 LYS Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 404 LYS Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 23 LEU Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 294 SER Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 431 LYS Chi-restraints excluded: chain D residue 467 LYS Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 264 VAL Chi-restraints excluded: chain E residue 267 LEU Chi-restraints excluded: chain E residue 273 SER Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 133 GLU Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain F residue 467 LYS Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 289 optimal weight: 50.0000 chunk 33 optimal weight: 5.9990 chunk 170 optimal weight: 0.0970 chunk 219 optimal weight: 0.7980 chunk 169 optimal weight: 0.8980 chunk 252 optimal weight: 9.9990 chunk 167 optimal weight: 0.9990 chunk 298 optimal weight: 30.0000 chunk 186 optimal weight: 5.9990 chunk 182 optimal weight: 0.8980 chunk 137 optimal weight: 0.7980 overall best weight: 0.6978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 HIS ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN ** G 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7009 moved from start: 0.5150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 24579 Z= 0.148 Angle : 0.554 11.238 33325 Z= 0.290 Chirality : 0.044 0.185 3836 Planarity : 0.005 0.057 4348 Dihedral : 7.619 84.924 3575 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 4.81 % Allowed : 28.03 % Favored : 67.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.25 (0.15), residues: 3104 helix: 1.08 (0.15), residues: 1239 sheet: 0.31 (0.23), residues: 509 loop : -0.69 (0.17), residues: 1356 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.001 HIS B 425 PHE 0.027 0.001 PHE B 291 TYR 0.020 0.001 TYR A 389 ARG 0.006 0.000 ARG E 120 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1308 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1185 time to evaluate : 2.617 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: A 27 ASP cc_start: 0.7131 (m-30) cc_final: 0.6730 (m-30) REVERT: A 47 VAL cc_start: 0.8116 (OUTLIER) cc_final: 0.7732 (m) REVERT: A 48 MET cc_start: 0.7289 (mtm) cc_final: 0.6948 (mtm) REVERT: A 95 MET cc_start: 0.7886 (tpt) cc_final: 0.7350 (tpt) REVERT: A 139 ARG cc_start: 0.7802 (mtp85) cc_final: 0.6684 (mtt180) REVERT: A 140 ARG cc_start: 0.7845 (mtp-110) cc_final: 0.7228 (mtp-110) REVERT: A 157 VAL cc_start: 0.8429 (OUTLIER) cc_final: 0.7934 (p) REVERT: A 171 ARG cc_start: 0.7353 (OUTLIER) cc_final: 0.7109 (ptm160) REVERT: A 191 MET cc_start: 0.6993 (tpp) cc_final: 0.6382 (tpp) REVERT: A 206 ARG cc_start: 0.8240 (ttt180) cc_final: 0.7525 (ttt180) REVERT: A 210 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7700 (mm-30) REVERT: A 214 LYS cc_start: 0.8525 (ttpt) cc_final: 0.8148 (tppt) REVERT: A 245 MET cc_start: 0.7754 (mtt) cc_final: 0.7132 (mtt) REVERT: A 252 LYS cc_start: 0.7847 (mtpp) cc_final: 0.7460 (mtpp) REVERT: A 266 GLN cc_start: 0.8622 (tt0) cc_final: 0.8292 (tm-30) REVERT: A 284 GLU cc_start: 0.7317 (OUTLIER) cc_final: 0.6420 (mp0) REVERT: A 286 TYR cc_start: 0.7745 (m-80) cc_final: 0.6889 (m-80) REVERT: A 299 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7167 (mt-10) REVERT: A 333 ASN cc_start: 0.8376 (m-40) cc_final: 0.7955 (t0) REVERT: A 371 GLN cc_start: 0.8044 (pm20) cc_final: 0.7782 (pm20) REVERT: A 375 MET cc_start: 0.8310 (tpp) cc_final: 0.7770 (tpp) REVERT: A 377 LYS cc_start: 0.8198 (tttp) cc_final: 0.7925 (tttp) REVERT: A 385 ASP cc_start: 0.8466 (m-30) cc_final: 0.8106 (m-30) REVERT: A 391 GLU cc_start: 0.7865 (tp30) cc_final: 0.7418 (tp30) REVERT: A 397 GLN cc_start: 0.7756 (pt0) cc_final: 0.7529 (pt0) REVERT: A 409 LYS cc_start: 0.8245 (mttt) cc_final: 0.7958 (mttt) REVERT: A 418 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7183 (mt-10) REVERT: A 426 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7678 (pm20) REVERT: A 459 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8161 (mt-10) REVERT: A 460 PHE cc_start: 0.8232 (t80) cc_final: 0.7923 (t80) REVERT: A 461 TYR cc_start: 0.8137 (m-10) cc_final: 0.7515 (m-80) REVERT: B 33 GLN cc_start: 0.7469 (mt0) cc_final: 0.6983 (mt0) REVERT: B 48 MET cc_start: 0.7769 (mtm) cc_final: 0.7115 (mtm) REVERT: B 49 SER cc_start: 0.8191 (t) cc_final: 0.7611 (p) REVERT: B 84 GLU cc_start: 0.6861 (tm-30) cc_final: 0.6431 (tm-30) REVERT: B 94 ILE cc_start: 0.7999 (mm) cc_final: 0.7738 (mm) REVERT: B 95 MET cc_start: 0.6706 (tpt) cc_final: 0.5944 (tpt) REVERT: B 122 GLU cc_start: 0.7759 (tp30) cc_final: 0.7357 (tp30) REVERT: B 129 ILE cc_start: 0.7405 (pt) cc_final: 0.6963 (pt) REVERT: B 144 GLU cc_start: 0.7754 (pt0) cc_final: 0.7249 (pt0) REVERT: B 163 GLN cc_start: 0.7332 (tt0) cc_final: 0.7117 (tt0) REVERT: B 164 ARG cc_start: 0.7051 (mtm180) cc_final: 0.6365 (mtm-85) REVERT: B 165 GLU cc_start: 0.6381 (tp30) cc_final: 0.5867 (tp30) REVERT: B 172 GLN cc_start: 0.8340 (mt0) cc_final: 0.8065 (mt0) REVERT: B 175 LYS cc_start: 0.8008 (mtmm) cc_final: 0.7261 (mtmm) REVERT: B 189 GLN cc_start: 0.7755 (mp10) cc_final: 0.7099 (mp10) REVERT: B 202 GLU cc_start: 0.7745 (tp30) cc_final: 0.7408 (tp30) REVERT: B 214 LYS cc_start: 0.8660 (ttpt) cc_final: 0.8450 (tppt) REVERT: B 220 TYR cc_start: 0.6989 (p90) cc_final: 0.6437 (p90) REVERT: B 230 GLN cc_start: 0.8007 (mm-40) cc_final: 0.7447 (mp10) REVERT: B 250 MET cc_start: 0.7587 (ttp) cc_final: 0.7102 (ttp) REVERT: B 252 LYS cc_start: 0.8463 (mtpp) cc_final: 0.7969 (mtmt) REVERT: B 256 VAL cc_start: 0.8407 (t) cc_final: 0.8144 (m) REVERT: B 272 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7485 (mt-10) REVERT: B 286 TYR cc_start: 0.7892 (m-80) cc_final: 0.7635 (m-80) REVERT: B 294 HIS cc_start: 0.8021 (m170) cc_final: 0.7785 (m-70) REVERT: B 298 LEU cc_start: 0.8518 (mt) cc_final: 0.7976 (mt) REVERT: B 333 ASN cc_start: 0.8311 (OUTLIER) cc_final: 0.7871 (t0) REVERT: B 334 VAL cc_start: 0.8551 (t) cc_final: 0.8287 (p) REVERT: B 375 MET cc_start: 0.7999 (tpp) cc_final: 0.7178 (tpp) REVERT: B 407 GLN cc_start: 0.8154 (mt0) cc_final: 0.7715 (mt0) REVERT: B 409 LYS cc_start: 0.8782 (tptt) cc_final: 0.8175 (tptt) REVERT: B 428 ILE cc_start: 0.8856 (mt) cc_final: 0.8268 (mt) REVERT: B 461 TYR cc_start: 0.8086 (m-80) cc_final: 0.7748 (m-80) REVERT: C 51 GLU cc_start: 0.6278 (tt0) cc_final: 0.5611 (tt0) REVERT: C 83 LYS cc_start: 0.7117 (mttt) cc_final: 0.6722 (mmtt) REVERT: C 132 ARG cc_start: 0.7699 (mtt-85) cc_final: 0.7236 (mtt-85) REVERT: C 137 MET cc_start: 0.7308 (OUTLIER) cc_final: 0.7090 (mtm) REVERT: C 150 ILE cc_start: 0.7230 (mt) cc_final: 0.7018 (mt) REVERT: C 164 ARG cc_start: 0.7357 (mtm180) cc_final: 0.6800 (ptp-110) REVERT: C 186 GLN cc_start: 0.8080 (mm110) cc_final: 0.7440 (mm110) REVERT: C 196 VAL cc_start: 0.7451 (t) cc_final: 0.7111 (m) REVERT: C 200 GLN cc_start: 0.7443 (mm-40) cc_final: 0.6526 (mm-40) REVERT: C 202 GLU cc_start: 0.8142 (tp30) cc_final: 0.7859 (tp30) REVERT: C 240 TYR cc_start: 0.7702 (m-80) cc_final: 0.7096 (m-80) REVERT: C 247 GLU cc_start: 0.7965 (pt0) cc_final: 0.7623 (pt0) REVERT: C 250 MET cc_start: 0.7084 (ttp) cc_final: 0.6693 (ttp) REVERT: C 252 LYS cc_start: 0.8183 (mtpp) cc_final: 0.7384 (mtpp) REVERT: C 263 LEU cc_start: 0.8023 (mt) cc_final: 0.7569 (mt) REVERT: C 266 GLN cc_start: 0.8463 (tt0) cc_final: 0.8016 (tt0) REVERT: C 273 LEU cc_start: 0.8594 (tt) cc_final: 0.8350 (tt) REVERT: C 276 LEU cc_start: 0.8490 (mt) cc_final: 0.8237 (mt) REVERT: C 277 LEU cc_start: 0.8461 (mt) cc_final: 0.8179 (mt) REVERT: C 283 ARG cc_start: 0.7801 (ttm170) cc_final: 0.7424 (ttm170) REVERT: C 284 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6844 (mm-30) REVERT: C 289 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.7068 (m-30) REVERT: C 295 SER cc_start: 0.7141 (m) cc_final: 0.6900 (p) REVERT: C 303 LYS cc_start: 0.7518 (tmtm) cc_final: 0.7225 (tmtm) REVERT: C 333 ASN cc_start: 0.8314 (m-40) cc_final: 0.7830 (m-40) REVERT: C 354 ARG cc_start: 0.6901 (mtt90) cc_final: 0.6360 (mtt90) REVERT: C 375 MET cc_start: 0.7448 (tpp) cc_final: 0.7088 (tpp) REVERT: C 377 LYS cc_start: 0.8440 (tttp) cc_final: 0.7955 (tttp) REVERT: C 397 GLN cc_start: 0.8325 (pt0) cc_final: 0.8064 (pp30) REVERT: C 398 PHE cc_start: 0.7854 (m-80) cc_final: 0.7535 (m-80) REVERT: C 409 LYS cc_start: 0.8197 (tptt) cc_final: 0.7320 (tptt) REVERT: C 417 VAL cc_start: 0.8119 (OUTLIER) cc_final: 0.7504 (p) REVERT: C 418 GLU cc_start: 0.7909 (mm-30) cc_final: 0.6688 (mm-30) REVERT: C 421 LYS cc_start: 0.7747 (mttp) cc_final: 0.7047 (mttp) REVERT: C 426 GLN cc_start: 0.7470 (mp10) cc_final: 0.7026 (mp10) REVERT: C 455 ARG cc_start: 0.8746 (ttp80) cc_final: 0.8213 (ttp80) REVERT: C 463 PHE cc_start: 0.8599 (t80) cc_final: 0.8388 (t80) REVERT: C 489 LYS cc_start: 0.8479 (tttt) cc_final: 0.8056 (tttt) REVERT: C 496 LYS cc_start: 0.8851 (mttt) cc_final: 0.8460 (mttt) REVERT: C 498 PHE cc_start: 0.7786 (t80) cc_final: 0.6850 (t80) REVERT: D 8 GLN cc_start: 0.7432 (mt0) cc_final: 0.6871 (mt0) REVERT: D 10 MET cc_start: 0.6469 (mtm) cc_final: 0.6090 (mtm) REVERT: D 17 LYS cc_start: 0.7631 (tttt) cc_final: 0.7085 (tttt) REVERT: D 72 ARG cc_start: 0.7724 (mtm180) cc_final: 0.7075 (mtm-85) REVERT: D 74 MET cc_start: 0.6749 (OUTLIER) cc_final: 0.6538 (mtt) REVERT: D 85 VAL cc_start: 0.8348 (OUTLIER) cc_final: 0.8091 (p) REVERT: D 89 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7113 (mm-30) REVERT: D 101 GLU cc_start: 0.7619 (mm-30) cc_final: 0.7395 (mm-30) REVERT: D 115 ARG cc_start: 0.7736 (mtt-85) cc_final: 0.7474 (mtt-85) REVERT: D 128 LEU cc_start: 0.7849 (mt) cc_final: 0.7473 (mt) REVERT: D 143 ASP cc_start: 0.7213 (t0) cc_final: 0.6766 (t0) REVERT: D 150 LYS cc_start: 0.8322 (ttpt) cc_final: 0.7748 (ttpt) REVERT: D 179 HIS cc_start: 0.7804 (t-90) cc_final: 0.7224 (t-170) REVERT: D 199 TYR cc_start: 0.8257 (t80) cc_final: 0.8015 (t80) REVERT: D 202 MET cc_start: 0.8156 (mmt) cc_final: 0.7660 (mmt) REVERT: D 203 LYS cc_start: 0.8248 (mmmm) cc_final: 0.7514 (mmmm) REVERT: D 210 LYS cc_start: 0.7918 (mtmm) cc_final: 0.7629 (mtmm) REVERT: D 217 GLN cc_start: 0.6717 (mm-40) cc_final: 0.6171 (mm-40) REVERT: D 226 MET cc_start: 0.7475 (ttp) cc_final: 0.6890 (ttp) REVERT: D 241 ASP cc_start: 0.6997 (m-30) cc_final: 0.6626 (m-30) REVERT: D 242 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7334 (mm-30) REVERT: D 243 GLN cc_start: 0.8003 (mm-40) cc_final: 0.7274 (mm-40) REVERT: D 248 LEU cc_start: 0.7607 (mp) cc_final: 0.6865 (mp) REVERT: D 270 ARG cc_start: 0.7135 (mtt180) cc_final: 0.6803 (mtt180) REVERT: D 277 TYR cc_start: 0.7021 (m-80) cc_final: 0.6599 (m-80) REVERT: D 278 GLN cc_start: 0.7804 (pm20) cc_final: 0.7413 (pm20) REVERT: D 284 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7001 (mt-10) REVERT: D 290 GLU cc_start: 0.7316 (mm-30) cc_final: 0.6920 (mm-30) REVERT: D 291 ARG cc_start: 0.8052 (mtm180) cc_final: 0.7642 (mtp180) REVERT: D 315 ASP cc_start: 0.6864 (t70) cc_final: 0.6414 (t0) REVERT: D 326 ASP cc_start: 0.6169 (m-30) cc_final: 0.5645 (m-30) REVERT: D 333 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7138 (ttm110) REVERT: D 337 GLU cc_start: 0.8272 (mt-10) cc_final: 0.8001 (mt-10) REVERT: D 341 TYR cc_start: 0.6827 (m-80) cc_final: 0.6204 (m-80) REVERT: D 357 GLU cc_start: 0.8131 (pt0) cc_final: 0.7898 (pt0) REVERT: D 361 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7376 (mm-30) REVERT: D 365 GLN cc_start: 0.8305 (mm-40) cc_final: 0.7639 (mm-40) REVERT: D 369 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8341 (mtmt) REVERT: D 371 GLN cc_start: 0.8156 (mt0) cc_final: 0.7620 (mt0) REVERT: D 376 ARG cc_start: 0.8039 (tpt170) cc_final: 0.7007 (tpt170) REVERT: D 377 TYR cc_start: 0.8452 (t80) cc_final: 0.8128 (t80) REVERT: D 378 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8191 (tptt) REVERT: D 380 LEU cc_start: 0.7801 (mt) cc_final: 0.7474 (mt) REVERT: D 386 ILE cc_start: 0.7772 (mt) cc_final: 0.7483 (mt) REVERT: D 391 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7134 (mm-30) REVERT: D 397 LYS cc_start: 0.8225 (tttt) cc_final: 0.7651 (tttt) REVERT: D 400 VAL cc_start: 0.8717 (t) cc_final: 0.8510 (m) REVERT: D 409 PHE cc_start: 0.7957 (t80) cc_final: 0.7711 (t80) REVERT: D 419 GLN cc_start: 0.8341 (pp30) cc_final: 0.7567 (pp30) REVERT: D 431 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8605 (mtpt) REVERT: D 435 ARG cc_start: 0.7812 (ttp80) cc_final: 0.6557 (ttp80) REVERT: D 439 GLU cc_start: 0.8343 (mm-30) cc_final: 0.7606 (mm-30) REVERT: D 446 ASP cc_start: 0.7583 (m-30) cc_final: 0.7244 (m-30) REVERT: D 450 GLU cc_start: 0.7618 (pt0) cc_final: 0.7080 (pt0) REVERT: D 465 LYS cc_start: 0.8454 (tttt) cc_final: 0.8001 (tttt) REVERT: E 3 ARG cc_start: 0.7521 (mtm-85) cc_final: 0.7211 (mtm-85) REVERT: E 5 ARG cc_start: 0.6368 (ptp-110) cc_final: 0.6005 (ptp-110) REVERT: E 10 MET cc_start: 0.6924 (ptp) cc_final: 0.6711 (ptp) REVERT: E 16 VAL cc_start: 0.7609 (t) cc_final: 0.7268 (p) REVERT: E 17 LYS cc_start: 0.7226 (tppt) cc_final: 0.6579 (tppt) REVERT: E 32 ILE cc_start: 0.7518 (mt) cc_final: 0.7286 (mt) REVERT: E 40 ASN cc_start: 0.8263 (m-40) cc_final: 0.8045 (m-40) REVERT: E 64 MET cc_start: 0.6095 (mmt) cc_final: 0.5888 (mmt) REVERT: E 89 GLU cc_start: 0.6926 (mm-30) cc_final: 0.6512 (mm-30) REVERT: E 104 ASP cc_start: 0.7339 (p0) cc_final: 0.6808 (p0) REVERT: E 106 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7462 (mt-10) REVERT: E 124 LYS cc_start: 0.7365 (mttt) cc_final: 0.7135 (mttt) REVERT: E 131 GLU cc_start: 0.7086 (tt0) cc_final: 0.6655 (tm-30) REVERT: E 134 ILE cc_start: 0.8382 (mt) cc_final: 0.7819 (mt) REVERT: E 150 LYS cc_start: 0.8030 (mttt) cc_final: 0.7410 (mttm) REVERT: E 153 LYS cc_start: 0.6898 (mmtm) cc_final: 0.6660 (mmtm) REVERT: E 164 LYS cc_start: 0.7651 (mtpt) cc_final: 0.7104 (mtpt) REVERT: E 168 ILE cc_start: 0.8218 (mt) cc_final: 0.7957 (mt) REVERT: E 170 GLU cc_start: 0.7935 (tp30) cc_final: 0.7397 (mm-30) REVERT: E 177 GLN cc_start: 0.8228 (tt0) cc_final: 0.7906 (tt0) REVERT: E 178 GLU cc_start: 0.7716 (mm-30) cc_final: 0.6950 (mm-30) REVERT: E 185 PHE cc_start: 0.7000 (t80) cc_final: 0.6387 (t80) REVERT: E 193 ARG cc_start: 0.7723 (ttp80) cc_final: 0.7340 (tmm-80) REVERT: E 196 ASN cc_start: 0.7887 (t0) cc_final: 0.7549 (t0) REVERT: E 202 MET cc_start: 0.7767 (mmt) cc_final: 0.6926 (mmt) REVERT: E 203 LYS cc_start: 0.8378 (tppt) cc_final: 0.7809 (tppt) REVERT: E 213 MET cc_start: 0.6686 (mtp) cc_final: 0.6217 (mtp) REVERT: E 214 VAL cc_start: 0.7281 (t) cc_final: 0.6880 (p) REVERT: E 230 LEU cc_start: 0.8595 (mt) cc_final: 0.8333 (mt) REVERT: E 234 THR cc_start: 0.8695 (t) cc_final: 0.8017 (p) REVERT: E 237 GLU cc_start: 0.8078 (mt-10) cc_final: 0.6969 (mt-10) REVERT: E 248 LEU cc_start: 0.6675 (OUTLIER) cc_final: 0.6295 (tt) REVERT: E 259 GLN cc_start: 0.8046 (tt0) cc_final: 0.7578 (mt0) REVERT: E 263 GLU cc_start: 0.8317 (mt-10) cc_final: 0.7671 (mt-10) REVERT: E 271 MET cc_start: 0.7639 (mtp) cc_final: 0.7274 (mtp) REVERT: E 275 VAL cc_start: 0.8450 (m) cc_final: 0.7940 (m) REVERT: E 277 TYR cc_start: 0.7681 (m-10) cc_final: 0.6778 (m-80) REVERT: E 284 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7078 (mp0) REVERT: E 289 GLN cc_start: 0.8065 (mm-40) cc_final: 0.7577 (mm-40) REVERT: E 291 ARG cc_start: 0.7945 (mtp180) cc_final: 0.7348 (mtp180) REVERT: E 307 TYR cc_start: 0.7634 (t80) cc_final: 0.7103 (t80) REVERT: E 313 TYR cc_start: 0.7692 (m-80) cc_final: 0.7099 (m-80) REVERT: E 316 PRO cc_start: 0.7779 (Cg_exo) cc_final: 0.7449 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7731 (ttm-80) cc_final: 0.7297 (ttm-80) REVERT: E 369 LYS cc_start: 0.8575 (mtmt) cc_final: 0.8072 (mtmt) REVERT: E 372 GLN cc_start: 0.8242 (mt0) cc_final: 0.7805 (mt0) REVERT: E 375 GLN cc_start: 0.8222 (tp40) cc_final: 0.7810 (tp40) REVERT: E 376 ARG cc_start: 0.8419 (tpt170) cc_final: 0.7817 (tpt170) REVERT: E 379 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7443 (mt-10) REVERT: E 389 MET cc_start: 0.8098 (mmm) cc_final: 0.7623 (mmm) REVERT: E 415 HIS cc_start: 0.7480 (m-70) cc_final: 0.7250 (m90) REVERT: E 445 TYR cc_start: 0.7365 (m-80) cc_final: 0.6553 (m-80) REVERT: E 454 ARG cc_start: 0.7860 (ttm-80) cc_final: 0.7361 (ttm-80) REVERT: E 460 GLU cc_start: 0.8125 (mp0) cc_final: 0.7481 (mp0) REVERT: F 15 ASP cc_start: 0.6438 (m-30) cc_final: 0.6097 (m-30) REVERT: F 38 ASN cc_start: 0.7606 (t0) cc_final: 0.7100 (t0) REVERT: F 39 GLU cc_start: 0.7420 (mp0) cc_final: 0.7019 (mp0) REVERT: F 67 THR cc_start: 0.7827 (p) cc_final: 0.7533 (p) REVERT: F 87 VAL cc_start: 0.7984 (OUTLIER) cc_final: 0.6831 (p) REVERT: F 89 GLU cc_start: 0.7473 (tp30) cc_final: 0.6891 (tp30) REVERT: F 101 GLU cc_start: 0.8002 (mt-10) cc_final: 0.7547 (mt-10) REVERT: F 110 PRO cc_start: 0.8515 (Cg_exo) cc_final: 0.8261 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7435 (ttp-170) cc_final: 0.6417 (ttp-170) REVERT: F 133 GLU cc_start: 0.7302 (pt0) cc_final: 0.6360 (pt0) REVERT: F 140 LYS cc_start: 0.8370 (mtmt) cc_final: 0.7547 (mtmt) REVERT: F 150 LYS cc_start: 0.7760 (ttmt) cc_final: 0.7203 (ttmt) REVERT: F 157 PHE cc_start: 0.7126 (m-80) cc_final: 0.6869 (m-10) REVERT: F 170 GLU cc_start: 0.8115 (tp30) cc_final: 0.7266 (tp30) REVERT: F 182 ILE cc_start: 0.7551 (mm) cc_final: 0.7306 (mm) REVERT: F 201 GLU cc_start: 0.7459 (tp30) cc_final: 0.6821 (tp30) REVERT: F 202 MET cc_start: 0.7973 (mmp) cc_final: 0.7285 (mmp) REVERT: F 203 LYS cc_start: 0.8483 (mtpp) cc_final: 0.7911 (mtpp) REVERT: F 234 THR cc_start: 0.8761 (t) cc_final: 0.8450 (p) REVERT: F 238 TYR cc_start: 0.8191 (t80) cc_final: 0.7986 (t80) REVERT: F 240 ARG cc_start: 0.6983 (OUTLIER) cc_final: 0.6559 (ptt90) REVERT: F 242 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7717 (mm-30) REVERT: F 246 ASP cc_start: 0.7575 (m-30) cc_final: 0.7193 (m-30) REVERT: F 254 ILE cc_start: 0.7890 (OUTLIER) cc_final: 0.7592 (tp) REVERT: F 278 GLN cc_start: 0.7612 (pm20) cc_final: 0.7390 (pm20) REVERT: F 287 GLN cc_start: 0.8280 (mt0) cc_final: 0.7980 (mt0) REVERT: F 289 GLN cc_start: 0.8162 (mt0) cc_final: 0.7781 (mt0) REVERT: F 326 ASP cc_start: 0.7204 (m-30) cc_final: 0.6572 (t0) REVERT: F 332 GLU cc_start: 0.6895 (OUTLIER) cc_final: 0.6370 (mm-30) REVERT: F 334 LYS cc_start: 0.8138 (mttt) cc_final: 0.7650 (mttt) REVERT: F 341 TYR cc_start: 0.7628 (m-80) cc_final: 0.7241 (m-80) REVERT: F 352 ARG cc_start: 0.7447 (mtt-85) cc_final: 0.6893 (mtt-85) REVERT: F 358 ILE cc_start: 0.8384 (mm) cc_final: 0.7979 (tp) REVERT: F 365 GLN cc_start: 0.8325 (tp40) cc_final: 0.7723 (tp40) REVERT: F 369 LYS cc_start: 0.8695 (tppt) cc_final: 0.8420 (tppt) REVERT: F 376 ARG cc_start: 0.8124 (tpt90) cc_final: 0.6859 (tpt90) REVERT: F 378 LYS cc_start: 0.8686 (OUTLIER) cc_final: 0.8414 (ttpt) REVERT: F 379 GLU cc_start: 0.8211 (mt-10) cc_final: 0.7673 (mt-10) REVERT: F 380 LEU cc_start: 0.7917 (mt) cc_final: 0.6586 (mt) REVERT: F 391 GLU cc_start: 0.7380 (tm-30) cc_final: 0.6875 (tm-30) REVERT: F 405 ARG cc_start: 0.8238 (mpt180) cc_final: 0.7684 (mmt90) REVERT: F 412 GLN cc_start: 0.7261 (tt0) cc_final: 0.6334 (tt0) REVERT: F 414 PHE cc_start: 0.7910 (m-10) cc_final: 0.7659 (m-10) REVERT: F 435 ARG cc_start: 0.7854 (ttp80) cc_final: 0.7476 (ttp80) REVERT: F 438 LYS cc_start: 0.8243 (tttt) cc_final: 0.7890 (tttt) REVERT: F 439 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7934 (mt-10) REVERT: F 447 HIS cc_start: 0.8036 (p90) cc_final: 0.7458 (p90) REVERT: F 450 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7688 (pt0) REVERT: F 467 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7985 (tptm) REVERT: G 14 ILE cc_start: 0.7792 (mt) cc_final: 0.7404 (mt) REVERT: G 18 LYS cc_start: 0.7952 (mttm) cc_final: 0.7336 (mttm) REVERT: G 22 GLN cc_start: 0.8278 (OUTLIER) cc_final: 0.8015 (mp10) REVERT: G 25 LYS cc_start: 0.7786 (tptt) cc_final: 0.7080 (tptt) REVERT: G 29 MET cc_start: 0.8597 (mmm) cc_final: 0.8059 (mmm) REVERT: G 70 MET cc_start: 0.4717 (mmm) cc_final: 0.4246 (mmm) REVERT: G 123 ARG cc_start: 0.7572 (mtm180) cc_final: 0.7004 (mtm180) REVERT: G 132 ARG cc_start: 0.8563 (mpt180) cc_final: 0.8298 (mpt180) REVERT: G 146 GLN cc_start: 0.7824 (OUTLIER) cc_final: 0.7191 (pp30) REVERT: G 177 HIS cc_start: 0.7777 (t-90) cc_final: 0.7360 (t-90) REVERT: G 180 SER cc_start: 0.7764 (OUTLIER) cc_final: 0.7293 (p) REVERT: G 183 GLN cc_start: 0.8147 (mt0) cc_final: 0.7867 (mt0) REVERT: G 188 GLU cc_start: 0.6030 (OUTLIER) cc_final: 0.5555 (tm-30) REVERT: G 227 LEU cc_start: 0.8097 (OUTLIER) cc_final: 0.7781 (mm) REVERT: G 236 LYS cc_start: 0.8693 (mmmt) cc_final: 0.8144 (mmmt) REVERT: G 243 ARG cc_start: 0.8662 (ttm-80) cc_final: 0.8358 (tpp80) REVERT: G 256 GLU cc_start: 0.8199 (tp30) cc_final: 0.7526 (tp30) REVERT: G 267 ARG cc_start: 0.8017 (mtm-85) cc_final: 0.7808 (mtm-85) outliers start: 123 outliers final: 85 residues processed: 1222 average time/residue: 0.4057 time to fit residues: 734.3025 Evaluate side-chains 1293 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1181 time to evaluate : 2.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 60 MET Chi-restraints excluded: chain A residue 65 ASN Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 93 ARG Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 213 ARG Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 452 ASP Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 144 GLU Chi-restraints excluded: chain C residue 151 LYS Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 289 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 404 LYS Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 74 MET Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 406 ILE Chi-restraints excluded: chain D residue 431 LYS Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 264 VAL Chi-restraints excluded: chain E residue 267 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 419 GLN Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 68 ASP Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 254 ILE Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain F residue 467 LYS Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 184 optimal weight: 9.9990 chunk 119 optimal weight: 4.9990 chunk 178 optimal weight: 1.9990 chunk 90 optimal weight: 2.9990 chunk 58 optimal weight: 0.9980 chunk 57 optimal weight: 2.9990 chunk 189 optimal weight: 6.9990 chunk 203 optimal weight: 5.9990 chunk 147 optimal weight: 0.2980 chunk 27 optimal weight: 9.9990 chunk 234 optimal weight: 3.9990 overall best weight: 1.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 172 GLN A 433 GLN ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 466 GLN ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7037 moved from start: 0.5355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 24579 Z= 0.186 Angle : 0.574 11.547 33325 Z= 0.304 Chirality : 0.044 0.166 3836 Planarity : 0.005 0.060 4348 Dihedral : 7.507 81.289 3575 Min Nonbonded Distance : 1.818 Molprobity Statistics. All-atom Clashscore : 12.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.19 % Favored : 95.81 % Rotamer: Outliers : 4.93 % Allowed : 28.81 % Favored : 66.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.15), residues: 3104 helix: 1.12 (0.15), residues: 1227 sheet: 0.36 (0.23), residues: 504 loop : -0.64 (0.17), residues: 1373 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 119 PHE 0.026 0.001 PHE B 291 TYR 0.023 0.001 TYR E 199 ARG 0.007 0.000 ARG F 291 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1296 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 1170 time to evaluate : 2.721 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: A 27 ASP cc_start: 0.7171 (m-30) cc_final: 0.6779 (m-30) REVERT: A 47 VAL cc_start: 0.8115 (OUTLIER) cc_final: 0.7737 (m) REVERT: A 48 MET cc_start: 0.7272 (mtm) cc_final: 0.6939 (mtm) REVERT: A 67 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6640 (mm-30) REVERT: A 84 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6923 (tm-30) REVERT: A 95 MET cc_start: 0.7868 (tpt) cc_final: 0.7255 (tpt) REVERT: A 139 ARG cc_start: 0.7832 (mtp85) cc_final: 0.6695 (mtt180) REVERT: A 140 ARG cc_start: 0.7853 (mtp-110) cc_final: 0.7236 (mtp-110) REVERT: A 142 VAL cc_start: 0.8237 (m) cc_final: 0.7986 (p) REVERT: A 157 VAL cc_start: 0.8403 (OUTLIER) cc_final: 0.7923 (p) REVERT: A 171 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.7143 (ptm160) REVERT: A 191 MET cc_start: 0.6974 (tpp) cc_final: 0.6380 (tpp) REVERT: A 206 ARG cc_start: 0.8215 (ttt180) cc_final: 0.7486 (ttt180) REVERT: A 210 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7703 (mm-30) REVERT: A 214 LYS cc_start: 0.8578 (ttpt) cc_final: 0.8172 (tppt) REVERT: A 245 MET cc_start: 0.7814 (mtt) cc_final: 0.7204 (mtt) REVERT: A 252 LYS cc_start: 0.7839 (mtpp) cc_final: 0.7470 (mtpp) REVERT: A 266 GLN cc_start: 0.8651 (tt0) cc_final: 0.8327 (tm-30) REVERT: A 284 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6453 (mp0) REVERT: A 286 TYR cc_start: 0.7728 (m-80) cc_final: 0.6949 (m-80) REVERT: A 299 GLU cc_start: 0.7821 (mt-10) cc_final: 0.7231 (mt-10) REVERT: A 349 PHE cc_start: 0.8142 (t80) cc_final: 0.7938 (t80) REVERT: A 371 GLN cc_start: 0.8059 (pm20) cc_final: 0.7792 (pm20) REVERT: A 375 MET cc_start: 0.8332 (tpp) cc_final: 0.7826 (tpp) REVERT: A 377 LYS cc_start: 0.8208 (tttp) cc_final: 0.7581 (tttp) REVERT: A 385 ASP cc_start: 0.8473 (m-30) cc_final: 0.8109 (m-30) REVERT: A 391 GLU cc_start: 0.7858 (tp30) cc_final: 0.7415 (tp30) REVERT: A 397 GLN cc_start: 0.7803 (pt0) cc_final: 0.7585 (pt0) REVERT: A 418 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7214 (mt-10) REVERT: A 426 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7654 (pm20) REVERT: A 459 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8196 (mt-10) REVERT: A 460 PHE cc_start: 0.8233 (t80) cc_final: 0.7894 (t80) REVERT: A 461 TYR cc_start: 0.8223 (m-10) cc_final: 0.7616 (m-80) REVERT: A 481 LEU cc_start: 0.8296 (tp) cc_final: 0.7818 (tp) REVERT: B 33 GLN cc_start: 0.7467 (mt0) cc_final: 0.7027 (mt0) REVERT: B 48 MET cc_start: 0.7778 (mtm) cc_final: 0.7021 (mtm) REVERT: B 49 SER cc_start: 0.8140 (t) cc_final: 0.7555 (p) REVERT: B 84 GLU cc_start: 0.7008 (tm-30) cc_final: 0.6570 (tm-30) REVERT: B 95 MET cc_start: 0.6711 (tpt) cc_final: 0.5919 (tpt) REVERT: B 122 GLU cc_start: 0.7774 (tp30) cc_final: 0.7373 (tp30) REVERT: B 129 ILE cc_start: 0.7398 (OUTLIER) cc_final: 0.6910 (pt) REVERT: B 144 GLU cc_start: 0.7783 (pt0) cc_final: 0.7257 (pt0) REVERT: B 163 GLN cc_start: 0.7421 (tt0) cc_final: 0.7173 (tt0) REVERT: B 164 ARG cc_start: 0.7092 (mtm180) cc_final: 0.6475 (mtm-85) REVERT: B 165 GLU cc_start: 0.6417 (tp30) cc_final: 0.5837 (tp30) REVERT: B 172 GLN cc_start: 0.8340 (mt0) cc_final: 0.8067 (mt0) REVERT: B 175 LYS cc_start: 0.8061 (mtmm) cc_final: 0.7323 (mtmm) REVERT: B 189 GLN cc_start: 0.7819 (mp10) cc_final: 0.7158 (mp10) REVERT: B 202 GLU cc_start: 0.7738 (tp30) cc_final: 0.7435 (tp30) REVERT: B 214 LYS cc_start: 0.8666 (ttpt) cc_final: 0.8460 (tppt) REVERT: B 220 TYR cc_start: 0.6984 (p90) cc_final: 0.6398 (p90) REVERT: B 250 MET cc_start: 0.7666 (ttp) cc_final: 0.7222 (ttp) REVERT: B 256 VAL cc_start: 0.8380 (t) cc_final: 0.8139 (m) REVERT: B 272 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7521 (mt-10) REVERT: B 286 TYR cc_start: 0.7913 (m-80) cc_final: 0.7656 (m-80) REVERT: B 294 HIS cc_start: 0.8024 (m170) cc_final: 0.7790 (m-70) REVERT: B 298 LEU cc_start: 0.8536 (mt) cc_final: 0.8064 (mt) REVERT: B 333 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7838 (t0) REVERT: B 334 VAL cc_start: 0.8576 (t) cc_final: 0.8363 (p) REVERT: B 375 MET cc_start: 0.8083 (tpp) cc_final: 0.7219 (tpp) REVERT: B 407 GLN cc_start: 0.8151 (mt0) cc_final: 0.7708 (mt0) REVERT: B 409 LYS cc_start: 0.8754 (tptt) cc_final: 0.8160 (tptt) REVERT: B 428 ILE cc_start: 0.8884 (mt) cc_final: 0.8290 (mt) REVERT: B 461 TYR cc_start: 0.8103 (m-80) cc_final: 0.7767 (m-80) REVERT: C 48 MET cc_start: 0.6716 (mtm) cc_final: 0.6505 (mtm) REVERT: C 51 GLU cc_start: 0.6243 (tt0) cc_final: 0.5527 (tt0) REVERT: C 83 LYS cc_start: 0.7039 (mttt) cc_final: 0.6697 (mmtt) REVERT: C 129 ILE cc_start: 0.8038 (pt) cc_final: 0.7792 (pt) REVERT: C 132 ARG cc_start: 0.7721 (mtt-85) cc_final: 0.7254 (mtt-85) REVERT: C 137 MET cc_start: 0.7329 (OUTLIER) cc_final: 0.7118 (mtm) REVERT: C 150 ILE cc_start: 0.7201 (mt) cc_final: 0.6989 (mt) REVERT: C 186 GLN cc_start: 0.8177 (mm110) cc_final: 0.7458 (mm110) REVERT: C 196 VAL cc_start: 0.7455 (t) cc_final: 0.7154 (m) REVERT: C 200 GLN cc_start: 0.7432 (mm-40) cc_final: 0.6529 (mm-40) REVERT: C 202 GLU cc_start: 0.8188 (tp30) cc_final: 0.7926 (tp30) REVERT: C 240 TYR cc_start: 0.7686 (m-80) cc_final: 0.7092 (m-80) REVERT: C 247 GLU cc_start: 0.8019 (pt0) cc_final: 0.7668 (pt0) REVERT: C 250 MET cc_start: 0.7108 (ttp) cc_final: 0.6703 (ttp) REVERT: C 252 LYS cc_start: 0.8272 (mtpp) cc_final: 0.7523 (mtpp) REVERT: C 263 LEU cc_start: 0.8053 (mt) cc_final: 0.7618 (mt) REVERT: C 266 GLN cc_start: 0.8466 (tt0) cc_final: 0.8017 (tt0) REVERT: C 271 ARG cc_start: 0.7831 (tmm-80) cc_final: 0.7553 (tmm-80) REVERT: C 273 LEU cc_start: 0.8621 (tt) cc_final: 0.8393 (tt) REVERT: C 276 LEU cc_start: 0.8518 (mt) cc_final: 0.8270 (mt) REVERT: C 277 LEU cc_start: 0.8481 (mt) cc_final: 0.8202 (mt) REVERT: C 283 ARG cc_start: 0.7804 (ttm170) cc_final: 0.7396 (ttm170) REVERT: C 284 GLU cc_start: 0.7307 (mm-30) cc_final: 0.6889 (mm-30) REVERT: C 289 ASP cc_start: 0.7339 (OUTLIER) cc_final: 0.7086 (m-30) REVERT: C 295 SER cc_start: 0.7087 (m) cc_final: 0.6850 (p) REVERT: C 303 LYS cc_start: 0.7640 (tmtm) cc_final: 0.7219 (tmtm) REVERT: C 333 ASN cc_start: 0.8328 (m-40) cc_final: 0.7878 (m-40) REVERT: C 354 ARG cc_start: 0.6898 (mtt90) cc_final: 0.6349 (mtt90) REVERT: C 375 MET cc_start: 0.7479 (tpp) cc_final: 0.7136 (tpp) REVERT: C 377 LYS cc_start: 0.8445 (tttp) cc_final: 0.7961 (tttp) REVERT: C 397 GLN cc_start: 0.8349 (pt0) cc_final: 0.8089 (pp30) REVERT: C 398 PHE cc_start: 0.7920 (m-80) cc_final: 0.7622 (m-80) REVERT: C 409 LYS cc_start: 0.8215 (tptt) cc_final: 0.7349 (tptt) REVERT: C 417 VAL cc_start: 0.8162 (OUTLIER) cc_final: 0.7542 (p) REVERT: C 418 GLU cc_start: 0.7983 (mm-30) cc_final: 0.6773 (mm-30) REVERT: C 421 LYS cc_start: 0.7737 (mttp) cc_final: 0.7038 (mttp) REVERT: C 426 GLN cc_start: 0.7551 (mp10) cc_final: 0.7081 (mp10) REVERT: C 455 ARG cc_start: 0.8744 (ttp80) cc_final: 0.8259 (ttp80) REVERT: C 476 ARG cc_start: 0.8423 (ptp-110) cc_final: 0.7985 (mtm110) REVERT: C 489 LYS cc_start: 0.8509 (tttt) cc_final: 0.8089 (tttt) REVERT: C 496 LYS cc_start: 0.8871 (mttt) cc_final: 0.8473 (mttt) REVERT: C 498 PHE cc_start: 0.7808 (t80) cc_final: 0.6707 (t80) REVERT: D 8 GLN cc_start: 0.7439 (mt0) cc_final: 0.6870 (mt0) REVERT: D 10 MET cc_start: 0.6514 (mtm) cc_final: 0.6116 (mtm) REVERT: D 17 LYS cc_start: 0.7644 (tttt) cc_final: 0.7046 (tttt) REVERT: D 72 ARG cc_start: 0.7744 (mtm180) cc_final: 0.7115 (mtm-85) REVERT: D 74 MET cc_start: 0.6823 (OUTLIER) cc_final: 0.6576 (mtt) REVERT: D 85 VAL cc_start: 0.8417 (OUTLIER) cc_final: 0.8128 (p) REVERT: D 89 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7177 (mm-30) REVERT: D 101 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7396 (mm-30) REVERT: D 128 LEU cc_start: 0.7873 (mt) cc_final: 0.7486 (mt) REVERT: D 143 ASP cc_start: 0.7241 (t0) cc_final: 0.6804 (t0) REVERT: D 150 LYS cc_start: 0.8367 (ttpt) cc_final: 0.7799 (ttpt) REVERT: D 179 HIS cc_start: 0.7821 (t-90) cc_final: 0.7219 (t-170) REVERT: D 199 TYR cc_start: 0.8275 (t80) cc_final: 0.8045 (t80) REVERT: D 202 MET cc_start: 0.8194 (mmt) cc_final: 0.7712 (mmt) REVERT: D 203 LYS cc_start: 0.8243 (mmmm) cc_final: 0.7512 (mmmm) REVERT: D 210 LYS cc_start: 0.7935 (mtmm) cc_final: 0.7657 (mtmm) REVERT: D 217 GLN cc_start: 0.6656 (mm-40) cc_final: 0.6144 (mm-40) REVERT: D 226 MET cc_start: 0.7537 (ttp) cc_final: 0.6927 (ttp) REVERT: D 242 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7403 (mm-30) REVERT: D 243 GLN cc_start: 0.8037 (mm-40) cc_final: 0.7332 (mm-40) REVERT: D 248 LEU cc_start: 0.7604 (mp) cc_final: 0.6829 (mp) REVERT: D 270 ARG cc_start: 0.7145 (mtt180) cc_final: 0.6823 (mtt180) REVERT: D 277 TYR cc_start: 0.7061 (m-80) cc_final: 0.6626 (m-80) REVERT: D 278 GLN cc_start: 0.7828 (pm20) cc_final: 0.7455 (pm20) REVERT: D 284 GLU cc_start: 0.7800 (mt-10) cc_final: 0.6990 (mt-10) REVERT: D 290 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7049 (mm-30) REVERT: D 315 ASP cc_start: 0.6876 (t70) cc_final: 0.6458 (t0) REVERT: D 326 ASP cc_start: 0.6163 (m-30) cc_final: 0.5669 (m-30) REVERT: D 333 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.7171 (ttm110) REVERT: D 337 GLU cc_start: 0.8306 (mt-10) cc_final: 0.8024 (mt-10) REVERT: D 341 TYR cc_start: 0.6843 (m-80) cc_final: 0.6229 (m-80) REVERT: D 350 THR cc_start: 0.7429 (p) cc_final: 0.7199 (t) REVERT: D 357 GLU cc_start: 0.8152 (pt0) cc_final: 0.7925 (pt0) REVERT: D 361 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7348 (mm-30) REVERT: D 365 GLN cc_start: 0.8330 (mm-40) cc_final: 0.7679 (mm-40) REVERT: D 369 LYS cc_start: 0.8644 (OUTLIER) cc_final: 0.8415 (mtmt) REVERT: D 371 GLN cc_start: 0.8225 (mt0) cc_final: 0.7645 (mt0) REVERT: D 376 ARG cc_start: 0.8041 (tpt170) cc_final: 0.7021 (tpt170) REVERT: D 377 TYR cc_start: 0.8457 (t80) cc_final: 0.8100 (t80) REVERT: D 380 LEU cc_start: 0.7817 (mt) cc_final: 0.7493 (mt) REVERT: D 386 ILE cc_start: 0.7812 (mt) cc_final: 0.7528 (mt) REVERT: D 391 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7114 (mm-30) REVERT: D 397 LYS cc_start: 0.8235 (tttt) cc_final: 0.7667 (tttt) REVERT: D 405 ARG cc_start: 0.8109 (mpt180) cc_final: 0.7632 (mmm-85) REVERT: D 409 PHE cc_start: 0.8011 (t80) cc_final: 0.7764 (t80) REVERT: D 419 GLN cc_start: 0.8389 (pp30) cc_final: 0.7623 (pp30) REVERT: D 431 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8617 (mtpt) REVERT: D 435 ARG cc_start: 0.7890 (ttp80) cc_final: 0.6665 (ttp80) REVERT: D 439 GLU cc_start: 0.8374 (mm-30) cc_final: 0.7634 (mm-30) REVERT: D 446 ASP cc_start: 0.7605 (m-30) cc_final: 0.7276 (m-30) REVERT: D 450 GLU cc_start: 0.7664 (pt0) cc_final: 0.7107 (pt0) REVERT: D 465 LYS cc_start: 0.8422 (tttt) cc_final: 0.7978 (tttt) REVERT: E 3 ARG cc_start: 0.7520 (mtm-85) cc_final: 0.7200 (mtm-85) REVERT: E 5 ARG cc_start: 0.6404 (ptp-110) cc_final: 0.6047 (ptp-110) REVERT: E 10 MET cc_start: 0.6959 (ptp) cc_final: 0.6735 (ptp) REVERT: E 16 VAL cc_start: 0.7671 (t) cc_final: 0.7311 (p) REVERT: E 17 LYS cc_start: 0.7227 (tppt) cc_final: 0.6555 (tppt) REVERT: E 31 LYS cc_start: 0.7052 (mmtt) cc_final: 0.6629 (mmtt) REVERT: E 32 ILE cc_start: 0.7591 (mt) cc_final: 0.7258 (mt) REVERT: E 74 MET cc_start: 0.7244 (ttm) cc_final: 0.6922 (ttm) REVERT: E 75 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6552 (pp20) REVERT: E 89 GLU cc_start: 0.6987 (mm-30) cc_final: 0.6575 (mm-30) REVERT: E 104 ASP cc_start: 0.7413 (p0) cc_final: 0.6892 (p0) REVERT: E 106 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7372 (mt-10) REVERT: E 124 LYS cc_start: 0.7390 (mttt) cc_final: 0.7180 (mttt) REVERT: E 131 GLU cc_start: 0.7095 (tt0) cc_final: 0.6677 (tm-30) REVERT: E 150 LYS cc_start: 0.8036 (mttt) cc_final: 0.7411 (mttm) REVERT: E 164 LYS cc_start: 0.7680 (mtpt) cc_final: 0.7129 (mtpt) REVERT: E 168 ILE cc_start: 0.8231 (mt) cc_final: 0.7977 (mt) REVERT: E 170 GLU cc_start: 0.7938 (tp30) cc_final: 0.7440 (mm-30) REVERT: E 177 GLN cc_start: 0.8291 (tt0) cc_final: 0.8011 (tt0) REVERT: E 178 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7073 (mm-30) REVERT: E 185 PHE cc_start: 0.7032 (t80) cc_final: 0.6416 (t80) REVERT: E 193 ARG cc_start: 0.7762 (ttp80) cc_final: 0.7371 (tmm-80) REVERT: E 196 ASN cc_start: 0.7907 (t0) cc_final: 0.7603 (t0) REVERT: E 202 MET cc_start: 0.7826 (mmt) cc_final: 0.7011 (mmt) REVERT: E 203 LYS cc_start: 0.8424 (tppt) cc_final: 0.7852 (tppt) REVERT: E 213 MET cc_start: 0.6697 (mtp) cc_final: 0.6176 (mtp) REVERT: E 214 VAL cc_start: 0.7298 (t) cc_final: 0.6901 (p) REVERT: E 230 LEU cc_start: 0.8619 (mt) cc_final: 0.8386 (mt) REVERT: E 234 THR cc_start: 0.8730 (t) cc_final: 0.8108 (p) REVERT: E 237 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7036 (mt-10) REVERT: E 248 LEU cc_start: 0.6678 (OUTLIER) cc_final: 0.6306 (tt) REVERT: E 259 GLN cc_start: 0.8052 (tt0) cc_final: 0.7644 (mt0) REVERT: E 263 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7604 (mt-10) REVERT: E 268 LEU cc_start: 0.8832 (mm) cc_final: 0.8560 (mm) REVERT: E 271 MET cc_start: 0.7651 (mtp) cc_final: 0.7289 (mtp) REVERT: E 275 VAL cc_start: 0.8416 (m) cc_final: 0.8039 (m) REVERT: E 277 TYR cc_start: 0.7678 (m-10) cc_final: 0.6889 (m-80) REVERT: E 284 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7142 (mp0) REVERT: E 291 ARG cc_start: 0.7957 (mtp180) cc_final: 0.7383 (mtp180) REVERT: E 307 TYR cc_start: 0.7650 (t80) cc_final: 0.7111 (t80) REVERT: E 313 TYR cc_start: 0.7709 (m-80) cc_final: 0.7148 (m-80) REVERT: E 316 PRO cc_start: 0.7793 (Cg_exo) cc_final: 0.7490 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7744 (ttm-80) cc_final: 0.7294 (ttm-80) REVERT: E 369 LYS cc_start: 0.8624 (mtmt) cc_final: 0.8132 (mtmt) REVERT: E 372 GLN cc_start: 0.8286 (mt0) cc_final: 0.7838 (mt0) REVERT: E 375 GLN cc_start: 0.8222 (tp40) cc_final: 0.7816 (tp40) REVERT: E 376 ARG cc_start: 0.8448 (tpt170) cc_final: 0.7865 (tpt170) REVERT: E 379 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7432 (mt-10) REVERT: E 389 MET cc_start: 0.8113 (mmm) cc_final: 0.7590 (mmm) REVERT: E 407 GLN cc_start: 0.8362 (tt0) cc_final: 0.8010 (tt0) REVERT: E 415 HIS cc_start: 0.7421 (m-70) cc_final: 0.7107 (m90) REVERT: E 445 TYR cc_start: 0.7404 (m-80) cc_final: 0.6586 (m-80) REVERT: E 454 ARG cc_start: 0.7873 (ttm-80) cc_final: 0.7397 (ttm-80) REVERT: E 460 GLU cc_start: 0.8094 (mp0) cc_final: 0.7491 (mp0) REVERT: F 14 VAL cc_start: 0.7470 (t) cc_final: 0.7068 (m) REVERT: F 15 ASP cc_start: 0.6466 (m-30) cc_final: 0.6145 (m-30) REVERT: F 38 ASN cc_start: 0.7607 (t0) cc_final: 0.7082 (t0) REVERT: F 39 GLU cc_start: 0.7448 (mp0) cc_final: 0.7035 (mp0) REVERT: F 67 THR cc_start: 0.7869 (p) cc_final: 0.7582 (p) REVERT: F 89 GLU cc_start: 0.7540 (tp30) cc_final: 0.6983 (tp30) REVERT: F 101 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7576 (mt-10) REVERT: F 110 PRO cc_start: 0.8500 (Cg_exo) cc_final: 0.8257 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7471 (ttp-170) cc_final: 0.6388 (ttp-170) REVERT: F 133 GLU cc_start: 0.7421 (pt0) cc_final: 0.6454 (pt0) REVERT: F 140 LYS cc_start: 0.8425 (mtmt) cc_final: 0.7588 (mtmt) REVERT: F 150 LYS cc_start: 0.7765 (ttmt) cc_final: 0.7219 (ttmt) REVERT: F 157 PHE cc_start: 0.7139 (m-80) cc_final: 0.6908 (m-10) REVERT: F 170 GLU cc_start: 0.8184 (tp30) cc_final: 0.7351 (tp30) REVERT: F 182 ILE cc_start: 0.7548 (mm) cc_final: 0.7334 (mm) REVERT: F 201 GLU cc_start: 0.7492 (tp30) cc_final: 0.7246 (tp30) REVERT: F 202 MET cc_start: 0.8008 (mmp) cc_final: 0.7637 (mmp) REVERT: F 203 LYS cc_start: 0.8439 (mtpp) cc_final: 0.7856 (mtpp) REVERT: F 234 THR cc_start: 0.8807 (t) cc_final: 0.8462 (p) REVERT: F 238 TYR cc_start: 0.8270 (t80) cc_final: 0.8010 (t80) REVERT: F 240 ARG cc_start: 0.7039 (OUTLIER) cc_final: 0.6615 (ptt90) REVERT: F 242 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7774 (mm-30) REVERT: F 246 ASP cc_start: 0.7612 (m-30) cc_final: 0.7248 (m-30) REVERT: F 254 ILE cc_start: 0.7932 (OUTLIER) cc_final: 0.7671 (tp) REVERT: F 278 GLN cc_start: 0.7644 (pm20) cc_final: 0.7385 (pm20) REVERT: F 287 GLN cc_start: 0.8306 (mt0) cc_final: 0.8001 (mt0) REVERT: F 289 GLN cc_start: 0.8131 (mt0) cc_final: 0.7694 (mt0) REVERT: F 326 ASP cc_start: 0.7191 (m-30) cc_final: 0.6582 (t0) REVERT: F 332 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6364 (mm-30) REVERT: F 334 LYS cc_start: 0.8141 (mttt) cc_final: 0.7668 (mttt) REVERT: F 341 TYR cc_start: 0.7691 (m-80) cc_final: 0.7238 (m-80) REVERT: F 352 ARG cc_start: 0.7507 (mtt-85) cc_final: 0.6908 (mtt-85) REVERT: F 358 ILE cc_start: 0.8386 (mm) cc_final: 0.7979 (tp) REVERT: F 365 GLN cc_start: 0.8343 (tp40) cc_final: 0.7734 (tp40) REVERT: F 369 LYS cc_start: 0.8694 (tppt) cc_final: 0.8418 (tppt) REVERT: F 376 ARG cc_start: 0.8151 (tpt90) cc_final: 0.6895 (tpt90) REVERT: F 378 LYS cc_start: 0.8686 (mtpt) cc_final: 0.8357 (ttpt) REVERT: F 379 GLU cc_start: 0.8262 (mt-10) cc_final: 0.7728 (mt-10) REVERT: F 380 LEU cc_start: 0.7944 (mt) cc_final: 0.6641 (mt) REVERT: F 391 GLU cc_start: 0.7439 (tm-30) cc_final: 0.6951 (tm-30) REVERT: F 412 GLN cc_start: 0.7316 (tt0) cc_final: 0.6270 (tt0) REVERT: F 435 ARG cc_start: 0.7865 (ttp80) cc_final: 0.7491 (ttp80) REVERT: F 438 LYS cc_start: 0.8297 (tttt) cc_final: 0.7914 (tttt) REVERT: F 439 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7980 (mt-10) REVERT: F 447 HIS cc_start: 0.8051 (p90) cc_final: 0.7407 (p90) REVERT: F 450 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7733 (pt0) REVERT: F 458 ARG cc_start: 0.7993 (OUTLIER) cc_final: 0.7639 (ptt180) REVERT: F 467 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.8049 (tptm) REVERT: G 14 ILE cc_start: 0.7826 (mt) cc_final: 0.7398 (mt) REVERT: G 18 LYS cc_start: 0.7966 (mttm) cc_final: 0.7344 (mttm) REVERT: G 22 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.7986 (mp10) REVERT: G 29 MET cc_start: 0.8617 (mmm) cc_final: 0.8038 (mmm) REVERT: G 70 MET cc_start: 0.4627 (mmm) cc_final: 0.4250 (mmm) REVERT: G 123 ARG cc_start: 0.7612 (mtm180) cc_final: 0.7055 (mtm180) REVERT: G 132 ARG cc_start: 0.8564 (mpt180) cc_final: 0.8238 (mpt180) REVERT: G 146 GLN cc_start: 0.7840 (OUTLIER) cc_final: 0.7232 (pp30) REVERT: G 154 GLU cc_start: 0.6704 (OUTLIER) cc_final: 0.6162 (pp20) REVERT: G 180 SER cc_start: 0.7783 (OUTLIER) cc_final: 0.7408 (p) REVERT: G 183 GLN cc_start: 0.8174 (mt0) cc_final: 0.7924 (mt0) REVERT: G 188 GLU cc_start: 0.6045 (OUTLIER) cc_final: 0.5578 (tm-30) REVERT: G 236 LYS cc_start: 0.8742 (mmmt) cc_final: 0.8200 (mmmt) REVERT: G 256 GLU cc_start: 0.8258 (tp30) cc_final: 0.7540 (tp30) REVERT: G 285 ASN cc_start: 0.7781 (t0) cc_final: 0.7559 (m-40) outliers start: 126 outliers final: 86 residues processed: 1213 average time/residue: 0.4257 time to fit residues: 764.9115 Evaluate side-chains 1280 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 1167 time to evaluate : 2.453 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 60 MET Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 265 LYS Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 289 ASP Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 93 ARG Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 213 ARG Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 466 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 144 GLU Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 289 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 74 MET Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 431 LYS Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 75 GLU Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 264 VAL Chi-restraints excluded: chain E residue 273 SER Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 10 MET Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 254 ILE Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain F residue 467 LYS Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 271 optimal weight: 5.9990 chunk 286 optimal weight: 0.9990 chunk 261 optimal weight: 10.0000 chunk 278 optimal weight: 0.9990 chunk 167 optimal weight: 5.9990 chunk 121 optimal weight: 7.9990 chunk 218 optimal weight: 5.9990 chunk 85 optimal weight: 10.0000 chunk 251 optimal weight: 5.9990 chunk 263 optimal weight: 10.0000 chunk 277 optimal weight: 10.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 466 GLN ** B 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 322 GLN ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN F 401 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7090 moved from start: 0.5722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 24579 Z= 0.320 Angle : 0.676 11.938 33325 Z= 0.373 Chirality : 0.046 0.177 3836 Planarity : 0.006 0.082 4348 Dihedral : 7.898 80.586 3574 Min Nonbonded Distance : 1.707 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.19 % Favored : 94.78 % Rotamer: Outliers : 5.28 % Allowed : 29.09 % Favored : 65.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.15), residues: 3104 helix: 0.58 (0.15), residues: 1217 sheet: 0.10 (0.24), residues: 490 loop : -0.94 (0.17), residues: 1397 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS A 143 PHE 0.053 0.002 PHE C 494 TYR 0.024 0.002 TYR E 199 ARG 0.007 0.001 ARG C 383 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1324 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1189 time to evaluate : 2.620 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: A 27 ASP cc_start: 0.7196 (m-30) cc_final: 0.6791 (m-30) REVERT: A 67 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6646 (mm-30) REVERT: A 84 GLU cc_start: 0.7397 (tm-30) cc_final: 0.7091 (tm-30) REVERT: A 95 MET cc_start: 0.7757 (tpt) cc_final: 0.7324 (tpt) REVERT: A 137 MET cc_start: 0.7893 (mmm) cc_final: 0.7493 (mmm) REVERT: A 140 ARG cc_start: 0.7883 (mtp-110) cc_final: 0.7249 (mtp-110) REVERT: A 142 VAL cc_start: 0.8300 (m) cc_final: 0.8080 (p) REVERT: A 157 VAL cc_start: 0.8409 (OUTLIER) cc_final: 0.7941 (p) REVERT: A 171 ARG cc_start: 0.7512 (OUTLIER) cc_final: 0.7085 (ptm160) REVERT: A 191 MET cc_start: 0.6940 (tpp) cc_final: 0.6388 (tpp) REVERT: A 206 ARG cc_start: 0.8150 (ttt180) cc_final: 0.7457 (ttt180) REVERT: A 210 GLU cc_start: 0.8297 (mm-30) cc_final: 0.7743 (mm-30) REVERT: A 214 LYS cc_start: 0.8575 (ttpt) cc_final: 0.8175 (tppt) REVERT: A 245 MET cc_start: 0.7937 (mtt) cc_final: 0.7316 (mtt) REVERT: A 252 LYS cc_start: 0.7821 (mtpp) cc_final: 0.7456 (mtpp) REVERT: A 266 GLN cc_start: 0.8688 (tt0) cc_final: 0.8061 (tt0) REVERT: A 271 ARG cc_start: 0.8262 (ttp-110) cc_final: 0.8005 (ttp-110) REVERT: A 299 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7286 (mt-10) REVERT: A 375 MET cc_start: 0.8375 (tpp) cc_final: 0.7895 (tpp) REVERT: A 377 LYS cc_start: 0.8179 (tttp) cc_final: 0.7951 (tttp) REVERT: A 385 ASP cc_start: 0.8523 (m-30) cc_final: 0.8161 (m-30) REVERT: A 391 GLU cc_start: 0.7883 (tp30) cc_final: 0.7455 (tp30) REVERT: A 397 GLN cc_start: 0.7878 (pt0) cc_final: 0.7634 (pt0) REVERT: A 409 LYS cc_start: 0.8369 (mttt) cc_final: 0.8090 (mttt) REVERT: A 418 GLU cc_start: 0.8013 (mm-30) cc_final: 0.7313 (mt-10) REVERT: A 426 GLN cc_start: 0.8174 (mm-40) cc_final: 0.7585 (pm20) REVERT: A 459 GLU cc_start: 0.8589 (mt-10) cc_final: 0.8183 (mt-10) REVERT: A 460 PHE cc_start: 0.8201 (t80) cc_final: 0.7728 (t80) REVERT: A 461 TYR cc_start: 0.8228 (m-10) cc_final: 0.7478 (m-80) REVERT: A 464 LEU cc_start: 0.8275 (mt) cc_final: 0.8011 (mt) REVERT: B 48 MET cc_start: 0.7794 (mtm) cc_final: 0.6995 (mtm) REVERT: B 49 SER cc_start: 0.8154 (t) cc_final: 0.7592 (p) REVERT: B 59 VAL cc_start: 0.7705 (OUTLIER) cc_final: 0.7410 (m) REVERT: B 84 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6636 (tm-30) REVERT: B 95 MET cc_start: 0.6685 (tpt) cc_final: 0.6160 (tpt) REVERT: B 122 GLU cc_start: 0.7790 (tp30) cc_final: 0.7388 (tp30) REVERT: B 139 ARG cc_start: 0.7553 (mtt-85) cc_final: 0.7027 (mtt-85) REVERT: B 144 GLU cc_start: 0.7748 (pt0) cc_final: 0.7176 (pt0) REVERT: B 164 ARG cc_start: 0.7178 (mtm180) cc_final: 0.6606 (mtm-85) REVERT: B 165 GLU cc_start: 0.6391 (tp30) cc_final: 0.5909 (tp30) REVERT: B 172 GLN cc_start: 0.8353 (mt0) cc_final: 0.8064 (mt0) REVERT: B 175 LYS cc_start: 0.8167 (mtmm) cc_final: 0.7449 (mtmm) REVERT: B 188 ASP cc_start: 0.7200 (t0) cc_final: 0.6759 (t0) REVERT: B 189 GLN cc_start: 0.7832 (mp10) cc_final: 0.7428 (mp10) REVERT: B 202 GLU cc_start: 0.7758 (tp30) cc_final: 0.7413 (tp30) REVERT: B 230 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7483 (mp10) REVERT: B 250 MET cc_start: 0.7765 (ttp) cc_final: 0.7376 (ttp) REVERT: B 252 LYS cc_start: 0.8489 (mtpp) cc_final: 0.8232 (mppt) REVERT: B 298 LEU cc_start: 0.8611 (mt) cc_final: 0.8229 (mt) REVERT: B 333 ASN cc_start: 0.8284 (OUTLIER) cc_final: 0.7818 (t0) REVERT: B 334 VAL cc_start: 0.8631 (t) cc_final: 0.8415 (p) REVERT: B 375 MET cc_start: 0.8262 (tpp) cc_final: 0.7350 (tpp) REVERT: B 377 LYS cc_start: 0.8544 (tttp) cc_final: 0.8293 (tttp) REVERT: B 407 GLN cc_start: 0.8128 (mt0) cc_final: 0.7681 (mt0) REVERT: B 409 LYS cc_start: 0.8763 (tptt) cc_final: 0.8234 (tptt) REVERT: B 421 LYS cc_start: 0.7882 (OUTLIER) cc_final: 0.7578 (tttt) REVERT: B 435 LEU cc_start: 0.8491 (mt) cc_final: 0.8169 (mt) REVERT: C 69 ASN cc_start: 0.7852 (p0) cc_final: 0.7487 (p0) REVERT: C 70 ASN cc_start: 0.7505 (p0) cc_final: 0.7234 (p0) REVERT: C 79 TYR cc_start: 0.7918 (p90) cc_final: 0.7507 (p90) REVERT: C 129 ILE cc_start: 0.8184 (pt) cc_final: 0.7960 (pt) REVERT: C 132 ARG cc_start: 0.7755 (mtt-85) cc_final: 0.7287 (mtt-85) REVERT: C 137 MET cc_start: 0.7341 (OUTLIER) cc_final: 0.7097 (mtm) REVERT: C 150 ILE cc_start: 0.7188 (mt) cc_final: 0.6971 (mt) REVERT: C 164 ARG cc_start: 0.7423 (mtm180) cc_final: 0.6693 (mtm110) REVERT: C 175 LYS cc_start: 0.8205 (mtmm) cc_final: 0.7552 (mtmm) REVERT: C 185 ASN cc_start: 0.8135 (t0) cc_final: 0.7368 (t0) REVERT: C 186 GLN cc_start: 0.8293 (mm110) cc_final: 0.7679 (mm110) REVERT: C 196 VAL cc_start: 0.7515 (t) cc_final: 0.7222 (m) REVERT: C 200 GLN cc_start: 0.7472 (mm-40) cc_final: 0.6599 (mm-40) REVERT: C 202 GLU cc_start: 0.8228 (tp30) cc_final: 0.8018 (tp30) REVERT: C 240 TYR cc_start: 0.7672 (m-80) cc_final: 0.7118 (m-80) REVERT: C 247 GLU cc_start: 0.8029 (pt0) cc_final: 0.7758 (pt0) REVERT: C 250 MET cc_start: 0.7202 (ttp) cc_final: 0.6705 (ttp) REVERT: C 252 LYS cc_start: 0.8363 (mtpp) cc_final: 0.7621 (mtpp) REVERT: C 263 LEU cc_start: 0.8131 (mt) cc_final: 0.7716 (mt) REVERT: C 266 GLN cc_start: 0.8522 (tt0) cc_final: 0.8080 (tt0) REVERT: C 273 LEU cc_start: 0.8690 (tt) cc_final: 0.8473 (tt) REVERT: C 276 LEU cc_start: 0.8582 (mt) cc_final: 0.8341 (mt) REVERT: C 277 LEU cc_start: 0.8520 (mt) cc_final: 0.8250 (mt) REVERT: C 283 ARG cc_start: 0.7793 (ttm170) cc_final: 0.7417 (ttm170) REVERT: C 284 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7017 (mm-30) REVERT: C 289 ASP cc_start: 0.7366 (OUTLIER) cc_final: 0.7122 (m-30) REVERT: C 295 SER cc_start: 0.7018 (m) cc_final: 0.6785 (p) REVERT: C 303 LYS cc_start: 0.7675 (tmtm) cc_final: 0.7229 (tmtm) REVERT: C 319 VAL cc_start: 0.7638 (t) cc_final: 0.7180 (m) REVERT: C 320 GLU cc_start: 0.7072 (tm-30) cc_final: 0.6416 (tm-30) REVERT: C 333 ASN cc_start: 0.8381 (m-40) cc_final: 0.8002 (m-40) REVERT: C 354 ARG cc_start: 0.6894 (mtt90) cc_final: 0.6348 (mtt90) REVERT: C 361 LEU cc_start: 0.8607 (mp) cc_final: 0.8151 (mp) REVERT: C 375 MET cc_start: 0.7746 (tpp) cc_final: 0.7345 (tpp) REVERT: C 397 GLN cc_start: 0.8417 (pt0) cc_final: 0.8166 (pp30) REVERT: C 398 PHE cc_start: 0.8001 (m-80) cc_final: 0.7691 (m-80) REVERT: C 407 GLN cc_start: 0.8719 (mt0) cc_final: 0.8338 (mp10) REVERT: C 409 LYS cc_start: 0.8227 (tptt) cc_final: 0.7368 (tptt) REVERT: C 417 VAL cc_start: 0.8203 (OUTLIER) cc_final: 0.7515 (p) REVERT: C 418 GLU cc_start: 0.8135 (mm-30) cc_final: 0.6927 (mm-30) REVERT: C 421 LYS cc_start: 0.7755 (mttp) cc_final: 0.7081 (mttp) REVERT: C 426 GLN cc_start: 0.7587 (mp10) cc_final: 0.6906 (mp10) REVERT: C 455 ARG cc_start: 0.8751 (ttp80) cc_final: 0.8229 (ttp80) REVERT: C 489 LYS cc_start: 0.8560 (tttt) cc_final: 0.8150 (tttt) REVERT: C 496 LYS cc_start: 0.8944 (mttt) cc_final: 0.8528 (mttt) REVERT: C 498 PHE cc_start: 0.7786 (t80) cc_final: 0.6756 (t80) REVERT: D 8 GLN cc_start: 0.7476 (mt0) cc_final: 0.6921 (mt0) REVERT: D 10 MET cc_start: 0.6598 (mtm) cc_final: 0.6224 (mtm) REVERT: D 17 LYS cc_start: 0.7670 (tttt) cc_final: 0.7080 (tttt) REVERT: D 72 ARG cc_start: 0.7800 (mtm180) cc_final: 0.7427 (mtm-85) REVERT: D 74 MET cc_start: 0.6954 (mtt) cc_final: 0.6715 (mtt) REVERT: D 85 VAL cc_start: 0.8567 (OUTLIER) cc_final: 0.8268 (p) REVERT: D 89 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7252 (mm-30) REVERT: D 101 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7398 (mm-30) REVERT: D 128 LEU cc_start: 0.7901 (mt) cc_final: 0.7478 (mt) REVERT: D 133 GLU cc_start: 0.7315 (mt-10) cc_final: 0.6244 (mt-10) REVERT: D 143 ASP cc_start: 0.7330 (t0) cc_final: 0.6879 (t0) REVERT: D 150 LYS cc_start: 0.8371 (ttpt) cc_final: 0.7767 (ttpt) REVERT: D 199 TYR cc_start: 0.8274 (t80) cc_final: 0.8059 (t80) REVERT: D 202 MET cc_start: 0.8266 (mmt) cc_final: 0.7764 (mmt) REVERT: D 203 LYS cc_start: 0.8246 (mmmm) cc_final: 0.7539 (mmmm) REVERT: D 210 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7842 (mtmm) REVERT: D 217 GLN cc_start: 0.6616 (mm-40) cc_final: 0.6136 (mm-40) REVERT: D 226 MET cc_start: 0.7621 (ttp) cc_final: 0.6999 (ttp) REVERT: D 242 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7420 (mm-30) REVERT: D 243 GLN cc_start: 0.8115 (mm-40) cc_final: 0.7399 (mm-40) REVERT: D 248 LEU cc_start: 0.7607 (mp) cc_final: 0.7323 (mp) REVERT: D 270 ARG cc_start: 0.7067 (mtt180) cc_final: 0.6775 (mtt180) REVERT: D 271 MET cc_start: 0.7981 (mtt) cc_final: 0.7628 (ttt) REVERT: D 277 TYR cc_start: 0.7076 (m-80) cc_final: 0.6514 (m-80) REVERT: D 278 GLN cc_start: 0.7884 (pm20) cc_final: 0.7501 (pm20) REVERT: D 284 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7070 (mt-10) REVERT: D 290 GLU cc_start: 0.7400 (mm-30) cc_final: 0.7061 (mm-30) REVERT: D 315 ASP cc_start: 0.6794 (t70) cc_final: 0.6394 (t0) REVERT: D 326 ASP cc_start: 0.6246 (m-30) cc_final: 0.5809 (m-30) REVERT: D 333 ARG cc_start: 0.8008 (OUTLIER) cc_final: 0.7206 (ttm110) REVERT: D 337 GLU cc_start: 0.8352 (mt-10) cc_final: 0.8018 (mt-10) REVERT: D 341 TYR cc_start: 0.6796 (m-80) cc_final: 0.6253 (m-80) REVERT: D 350 THR cc_start: 0.7478 (p) cc_final: 0.7267 (t) REVERT: D 357 GLU cc_start: 0.8142 (pt0) cc_final: 0.7899 (pt0) REVERT: D 361 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7448 (mm-30) REVERT: D 365 GLN cc_start: 0.8421 (mm-40) cc_final: 0.7749 (mm-40) REVERT: D 369 LYS cc_start: 0.8692 (OUTLIER) cc_final: 0.8400 (mtmt) REVERT: D 371 GLN cc_start: 0.8245 (mt0) cc_final: 0.7734 (mt0) REVERT: D 376 ARG cc_start: 0.8080 (tpt170) cc_final: 0.7092 (tpt170) REVERT: D 377 TYR cc_start: 0.8515 (t80) cc_final: 0.8143 (t80) REVERT: D 380 LEU cc_start: 0.7931 (mt) cc_final: 0.7606 (mt) REVERT: D 386 ILE cc_start: 0.7909 (mt) cc_final: 0.7622 (mt) REVERT: D 391 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7143 (mm-30) REVERT: D 397 LYS cc_start: 0.8211 (tttt) cc_final: 0.7795 (tttt) REVERT: D 409 PHE cc_start: 0.8097 (t80) cc_final: 0.7788 (t80) REVERT: D 419 GLN cc_start: 0.8429 (pp30) cc_final: 0.7771 (pp30) REVERT: D 435 ARG cc_start: 0.8043 (ttp80) cc_final: 0.6926 (ttp80) REVERT: D 439 GLU cc_start: 0.8454 (mm-30) cc_final: 0.7736 (mm-30) REVERT: D 446 ASP cc_start: 0.7556 (m-30) cc_final: 0.7224 (m-30) REVERT: D 450 GLU cc_start: 0.7816 (pt0) cc_final: 0.7321 (pt0) REVERT: D 465 LYS cc_start: 0.8475 (tttt) cc_final: 0.8043 (tttt) REVERT: D 467 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8456 (pttt) REVERT: E 3 ARG cc_start: 0.7547 (mtm-85) cc_final: 0.7221 (mtm-85) REVERT: E 5 ARG cc_start: 0.6476 (ptp-110) cc_final: 0.6106 (ptp-110) REVERT: E 8 GLN cc_start: 0.7463 (tt0) cc_final: 0.6922 (tt0) REVERT: E 10 MET cc_start: 0.7096 (OUTLIER) cc_final: 0.6763 (ptp) REVERT: E 16 VAL cc_start: 0.7725 (t) cc_final: 0.7315 (p) REVERT: E 17 LYS cc_start: 0.7197 (tppt) cc_final: 0.6547 (tppt) REVERT: E 23 LEU cc_start: 0.8729 (mp) cc_final: 0.8218 (mp) REVERT: E 31 LYS cc_start: 0.7065 (mmtt) cc_final: 0.6615 (mmtt) REVERT: E 32 ILE cc_start: 0.7729 (mt) cc_final: 0.7438 (mt) REVERT: E 74 MET cc_start: 0.7382 (ttm) cc_final: 0.7020 (ttm) REVERT: E 75 GLU cc_start: 0.7161 (OUTLIER) cc_final: 0.6685 (pp20) REVERT: E 89 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6826 (mm-30) REVERT: E 104 ASP cc_start: 0.7603 (p0) cc_final: 0.7011 (p0) REVERT: E 106 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7292 (mt-10) REVERT: E 124 LYS cc_start: 0.7351 (mttt) cc_final: 0.7134 (mttt) REVERT: E 131 GLU cc_start: 0.7124 (tt0) cc_final: 0.6723 (tm-30) REVERT: E 150 LYS cc_start: 0.8093 (mttt) cc_final: 0.7376 (mttm) REVERT: E 164 LYS cc_start: 0.7675 (mtpt) cc_final: 0.6962 (mtpt) REVERT: E 168 ILE cc_start: 0.8295 (mt) cc_final: 0.8021 (mt) REVERT: E 170 GLU cc_start: 0.7934 (tp30) cc_final: 0.7323 (tp30) REVERT: E 175 ILE cc_start: 0.8567 (mm) cc_final: 0.8337 (mm) REVERT: E 177 GLN cc_start: 0.8344 (tt0) cc_final: 0.8076 (tt0) REVERT: E 178 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7214 (mm-30) REVERT: E 185 PHE cc_start: 0.7091 (t80) cc_final: 0.6531 (t80) REVERT: E 193 ARG cc_start: 0.7835 (ttp80) cc_final: 0.7503 (tmm-80) REVERT: E 196 ASN cc_start: 0.7943 (t0) cc_final: 0.7736 (t0) REVERT: E 202 MET cc_start: 0.7981 (mmt) cc_final: 0.7152 (mmt) REVERT: E 203 LYS cc_start: 0.8467 (tppt) cc_final: 0.7935 (tppt) REVERT: E 213 MET cc_start: 0.6685 (mtp) cc_final: 0.6204 (mtp) REVERT: E 230 LEU cc_start: 0.8681 (mt) cc_final: 0.8448 (mt) REVERT: E 233 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7735 (tp) REVERT: E 234 THR cc_start: 0.8792 (t) cc_final: 0.8148 (p) REVERT: E 237 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7070 (mt-10) REVERT: E 248 LEU cc_start: 0.6722 (OUTLIER) cc_final: 0.6369 (tt) REVERT: E 259 GLN cc_start: 0.8075 (tt0) cc_final: 0.7732 (mt0) REVERT: E 263 GLU cc_start: 0.8335 (mt-10) cc_final: 0.7645 (mt-10) REVERT: E 268 LEU cc_start: 0.8843 (mm) cc_final: 0.8538 (mm) REVERT: E 271 MET cc_start: 0.7712 (mtp) cc_final: 0.7372 (mtp) REVERT: E 284 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7180 (mp0) REVERT: E 291 ARG cc_start: 0.8001 (mtp180) cc_final: 0.7317 (mtp180) REVERT: E 307 TYR cc_start: 0.7616 (t80) cc_final: 0.6979 (t80) REVERT: E 313 TYR cc_start: 0.7735 (m-80) cc_final: 0.7197 (m-80) REVERT: E 316 PRO cc_start: 0.7796 (Cg_exo) cc_final: 0.7514 (Cg_endo) REVERT: E 333 ARG cc_start: 0.7818 (ttm-80) cc_final: 0.7365 (ttm-80) REVERT: E 369 LYS cc_start: 0.8680 (mtmt) cc_final: 0.8214 (mtmt) REVERT: E 372 GLN cc_start: 0.8359 (mt0) cc_final: 0.7943 (mt0) REVERT: E 375 GLN cc_start: 0.8189 (tp40) cc_final: 0.7816 (tp40) REVERT: E 376 ARG cc_start: 0.8499 (tpt170) cc_final: 0.7938 (tpt170) REVERT: E 379 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7582 (mt-10) REVERT: E 389 MET cc_start: 0.8159 (mmm) cc_final: 0.7640 (mmm) REVERT: E 415 HIS cc_start: 0.7315 (m-70) cc_final: 0.6899 (m90) REVERT: E 435 ARG cc_start: 0.8513 (ttp80) cc_final: 0.7728 (ttp80) REVERT: E 445 TYR cc_start: 0.7492 (m-80) cc_final: 0.6692 (m-80) REVERT: E 454 ARG cc_start: 0.7884 (ttm-80) cc_final: 0.7431 (ttm-80) REVERT: E 460 GLU cc_start: 0.8169 (mp0) cc_final: 0.7622 (mp0) REVERT: F 14 VAL cc_start: 0.7505 (t) cc_final: 0.7158 (m) REVERT: F 15 ASP cc_start: 0.6458 (m-30) cc_final: 0.6127 (m-30) REVERT: F 38 ASN cc_start: 0.7782 (t0) cc_final: 0.7229 (t0) REVERT: F 39 GLU cc_start: 0.7463 (mp0) cc_final: 0.7077 (mp0) REVERT: F 67 THR cc_start: 0.7947 (p) cc_final: 0.7602 (p) REVERT: F 89 GLU cc_start: 0.7697 (tp30) cc_final: 0.7141 (tp30) REVERT: F 101 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7500 (mt-10) REVERT: F 110 PRO cc_start: 0.8462 (Cg_exo) cc_final: 0.8229 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7508 (ttp-170) cc_final: 0.6475 (ttp-170) REVERT: F 133 GLU cc_start: 0.7499 (pt0) cc_final: 0.6495 (pt0) REVERT: F 137 THR cc_start: 0.8047 (p) cc_final: 0.7417 (t) REVERT: F 140 LYS cc_start: 0.8522 (mtmt) cc_final: 0.7712 (mtmt) REVERT: F 150 LYS cc_start: 0.7746 (ttmt) cc_final: 0.7231 (ttmt) REVERT: F 157 PHE cc_start: 0.7181 (m-80) cc_final: 0.6928 (m-10) REVERT: F 170 GLU cc_start: 0.8299 (tp30) cc_final: 0.7512 (tp30) REVERT: F 182 ILE cc_start: 0.7528 (mm) cc_final: 0.7316 (mm) REVERT: F 201 GLU cc_start: 0.7615 (tp30) cc_final: 0.7355 (tp30) REVERT: F 202 MET cc_start: 0.8154 (mmp) cc_final: 0.7725 (mmp) REVERT: F 203 LYS cc_start: 0.8437 (mtpp) cc_final: 0.7821 (mtpp) REVERT: F 238 TYR cc_start: 0.8438 (t80) cc_final: 0.8001 (t80) REVERT: F 240 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6734 (ptt90) REVERT: F 242 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7841 (mm-30) REVERT: F 246 ASP cc_start: 0.7653 (m-30) cc_final: 0.7280 (m-30) REVERT: F 256 ARG cc_start: 0.8026 (mpt180) cc_final: 0.7605 (mpt180) REVERT: F 278 GLN cc_start: 0.7677 (pm20) cc_final: 0.7367 (pm20) REVERT: F 289 GLN cc_start: 0.8201 (mt0) cc_final: 0.7776 (mt0) REVERT: F 326 ASP cc_start: 0.7112 (m-30) cc_final: 0.6691 (t0) REVERT: F 332 GLU cc_start: 0.7023 (OUTLIER) cc_final: 0.6442 (mm-30) REVERT: F 334 LYS cc_start: 0.8181 (mttt) cc_final: 0.7714 (mttt) REVERT: F 341 TYR cc_start: 0.7763 (m-80) cc_final: 0.7252 (m-80) REVERT: F 352 ARG cc_start: 0.7538 (mtt-85) cc_final: 0.7023 (mtt-85) REVERT: F 365 GLN cc_start: 0.8407 (tp40) cc_final: 0.7810 (tp40) REVERT: F 369 LYS cc_start: 0.8766 (tppt) cc_final: 0.8505 (tppt) REVERT: F 376 ARG cc_start: 0.8174 (tpt90) cc_final: 0.6982 (tpt90) REVERT: F 378 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8382 (ttpt) REVERT: F 379 GLU cc_start: 0.8351 (mt-10) cc_final: 0.7830 (mt-10) REVERT: F 380 LEU cc_start: 0.8037 (mt) cc_final: 0.6820 (mt) REVERT: F 391 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7198 (tm-30) REVERT: F 412 GLN cc_start: 0.7445 (tt0) cc_final: 0.6609 (tt0) REVERT: F 414 PHE cc_start: 0.7907 (m-10) cc_final: 0.7659 (m-10) REVERT: F 435 ARG cc_start: 0.7936 (ttp80) cc_final: 0.7473 (ttp80) REVERT: F 438 LYS cc_start: 0.8319 (tttt) cc_final: 0.7994 (tttt) REVERT: F 439 GLU cc_start: 0.8254 (mt-10) cc_final: 0.8039 (mt-10) REVERT: F 447 HIS cc_start: 0.8093 (p90) cc_final: 0.7599 (p90) REVERT: F 450 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7808 (pt0) REVERT: F 458 ARG cc_start: 0.8026 (OUTLIER) cc_final: 0.7658 (ptt180) REVERT: G 18 LYS cc_start: 0.8051 (mttm) cc_final: 0.7732 (mttm) REVERT: G 22 GLN cc_start: 0.8297 (OUTLIER) cc_final: 0.8009 (mp10) REVERT: G 29 MET cc_start: 0.8627 (mmm) cc_final: 0.8088 (mmm) REVERT: G 70 MET cc_start: 0.4653 (mmm) cc_final: 0.4315 (mmm) REVERT: G 123 ARG cc_start: 0.7833 (mtm180) cc_final: 0.6999 (mtm180) REVERT: G 132 ARG cc_start: 0.8605 (mpt180) cc_final: 0.8280 (mpt180) REVERT: G 142 ARG cc_start: 0.7764 (mmm-85) cc_final: 0.7156 (mmm-85) REVERT: G 146 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.7207 (pp30) REVERT: G 154 GLU cc_start: 0.6792 (OUTLIER) cc_final: 0.6280 (pp20) REVERT: G 177 HIS cc_start: 0.7811 (t-90) cc_final: 0.7066 (t-90) REVERT: G 180 SER cc_start: 0.7783 (OUTLIER) cc_final: 0.7472 (p) REVERT: G 188 GLU cc_start: 0.6031 (OUTLIER) cc_final: 0.5584 (tm-30) REVERT: G 227 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7813 (mm) REVERT: G 236 LYS cc_start: 0.8821 (mmmt) cc_final: 0.8290 (mmmt) REVERT: G 256 GLU cc_start: 0.8355 (tp30) cc_final: 0.7620 (tp30) REVERT: G 267 ARG cc_start: 0.7839 (mtm-85) cc_final: 0.7609 (mtm-85) outliers start: 135 outliers final: 89 residues processed: 1230 average time/residue: 0.4155 time to fit residues: 754.7550 Evaluate side-chains 1303 residues out of total 2558 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1187 time to evaluate : 2.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 124 THR Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 175 LYS Chi-restraints excluded: chain A residue 221 THR Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 265 LYS Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 289 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 346 SER Chi-restraints excluded: chain A residue 400 SER Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 176 THR Chi-restraints excluded: chain B residue 203 SER Chi-restraints excluded: chain B residue 210 GLU Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 421 LYS Chi-restraints excluded: chain B residue 441 THR Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 45 ASP Chi-restraints excluded: chain C residue 46 ASN Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 104 ILE Chi-restraints excluded: chain C residue 137 MET Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 289 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 376 LYS Chi-restraints excluded: chain C residue 404 LYS Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 127 GLU Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 170 GLU Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 440 ILE Chi-restraints excluded: chain D residue 467 LYS Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 43 ASP Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 75 GLU Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 233 LEU Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 264 VAL Chi-restraints excluded: chain E residue 267 LEU Chi-restraints excluded: chain E residue 273 SER Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 446 ASP Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 10 MET Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 165 THR Chi-restraints excluded: chain F residue 226 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain F residue 458 ARG Chi-restraints excluded: chain F residue 464 GLU Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 59.6466 > 50: distance: 56 - 61: 6.922 distance: 61 - 62: 4.951 distance: 62 - 63: 8.796 distance: 63 - 64: 7.036 distance: 63 - 65: 5.297 distance: 65 - 66: 3.427 distance: 66 - 67: 7.858 distance: 66 - 69: 4.863 distance: 67 - 68: 9.856 distance: 67 - 74: 4.748 distance: 69 - 70: 3.943 distance: 70 - 71: 3.980 distance: 71 - 72: 3.360 distance: 71 - 73: 6.404 distance: 74 - 75: 8.134 distance: 74 - 80: 4.871 distance: 75 - 76: 5.202 distance: 75 - 78: 5.202 distance: 76 - 77: 6.226 distance: 76 - 81: 7.533 distance: 78 - 79: 5.240 distance: 79 - 80: 5.099 distance: 81 - 82: 6.397 distance: 82 - 85: 3.658 distance: 85 - 86: 8.598 distance: 85 - 87: 8.729 distance: 86 - 88: 6.668 distance: 89 - 90: 4.568 distance: 90 - 91: 3.014 distance: 90 - 93: 4.203 distance: 91 - 92: 5.053 distance: 91 - 97: 6.822 distance: 93 - 94: 3.146 distance: 94 - 95: 3.203 distance: 94 - 96: 6.309 distance: 97 - 98: 4.079 distance: 98 - 99: 4.544 distance: 99 - 100: 12.467 distance: 99 - 105: 6.627 distance: 101 - 102: 9.234 distance: 102 - 103: 7.046 distance: 102 - 104: 14.112 distance: 105 - 106: 3.419 distance: 106 - 107: 6.490 distance: 106 - 109: 8.606 distance: 107 - 108: 5.075 distance: 107 - 114: 8.750 distance: 109 - 110: 11.283 distance: 110 - 111: 3.893 distance: 111 - 112: 8.419 distance: 111 - 113: 10.206 distance: 114 - 115: 4.108 distance: 115 - 116: 7.315 distance: 116 - 117: 5.294 distance: 118 - 119: 10.384 distance: 119 - 120: 21.362 distance: 119 - 122: 15.551 distance: 120 - 121: 27.186 distance: 120 - 126: 20.711 distance: 122 - 123: 10.516 distance: 123 - 124: 14.177 distance: 123 - 125: 5.809 distance: 126 - 127: 3.626 distance: 127 - 130: 7.485 distance: 128 - 129: 3.378 distance: 128 - 134: 3.846 distance: 130 - 131: 24.887 distance: 130 - 132: 24.055 distance: 131 - 133: 20.777