Starting phenix.real_space_refine on Fri Jul 26 06:30:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/07_2024/7utr_26787.cif" } resolution = 3.7 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 ------------------------------------------------------------------------------- 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= 0.012 sd= 0.082 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 124 5.16 5 C 20849 2.51 5 N 5598 2.21 5 O 6193 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 524": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 444": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 32764 Number of models: 1 Model: "" Number of chains: 10 Chain: "G" Number of atoms: 4238 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4238 Classifications: {'peptide': 532} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 492} Chain breaks: 2 Chain: "A" Number of atoms: 4238 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4238 Classifications: {'peptide': 532} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 492} Chain breaks: 2 Chain: "E" Number of atoms: 4238 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4238 Classifications: {'peptide': 532} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 492} Chain breaks: 2 Chain: "F" Number of atoms: 4238 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4238 Classifications: {'peptide': 532} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 38, 'TRANS': 492} Chain breaks: 2 Chain: "C" Number of atoms: 3116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 3116 Classifications: {'peptide': 386} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 359} Chain breaks: 6 Chain: "D" Number of atoms: 3486 Number of conformers: 1 Conformer: "" Number of residues, atoms: 434, 3486 Classifications: {'peptide': 434} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 30, 'TRANS': 402} Chain breaks: 5 Chain: "I" Number of atoms: 4155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 4155 Classifications: {'peptide': 521} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 37, 'TRANS': 482} Chain breaks: 3 Chain: "L" Number of atoms: 476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 476 Classifications: {'peptide': 95} Incomplete info: {'truncation_to_alanine': 94} Link IDs: {'TRANS': 94} Unresolved non-hydrogen bonds: 189 Unresolved non-hydrogen angles: 283 Unresolved non-hydrogen dihedrals: 95 Planarities with less than four sites: {'UNK:plan-1': 94} Unresolved non-hydrogen planarities: 94 Chain: "H" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 536 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 106} Link IDs: {'TRANS': 106} Unresolved non-hydrogen bonds: 213 Unresolved non-hydrogen angles: 319 Unresolved non-hydrogen dihedrals: 107 Planarities with less than four sites: {'UNK:plan-1': 106} Unresolved non-hydrogen planarities: 106 Chain: "B" Number of atoms: 4043 Number of conformers: 1 Conformer: "" Number of residues, atoms: 507, 4043 Classifications: {'peptide': 507} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 37, 'TRANS': 468} Chain breaks: 3 Time building chain proxies: 20.05, per 1000 atoms: 0.61 Number of scatterers: 32764 At special positions: 0 Unit cell: (189.2, 200.2, 124.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 124 16.00 O 6193 8.00 N 5598 7.00 C 20849 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS G 490 " - pdb=" SG CYS G 494 " distance=2.03 Simple disulfide: pdb=" SG CYS A 490 " - pdb=" SG CYS A 494 " distance=2.02 Simple disulfide: pdb=" SG CYS E 490 " - pdb=" SG CYS E 494 " distance=2.02 Simple disulfide: pdb=" SG CYS F 490 " - pdb=" SG CYS F 494 " distance=2.03 Simple disulfide: pdb=" SG CYS C 490 " - pdb=" SG CYS C 494 " distance=2.02 Simple disulfide: pdb=" SG CYS D 490 " - pdb=" SG CYS D 494 " distance=2.03 Simple disulfide: pdb=" SG CYS I 490 " - pdb=" SG CYS I 494 " distance=2.03 Simple disulfide: pdb=" SG CYS B 490 " - pdb=" SG CYS B 494 " distance=2.02 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: 12.89 Conformation dependent library (CDL) restraints added in 5.8 seconds 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7824 Finding SS restraints... Secondary structure from input PDB file: 89 helices and 66 sheets defined 12.9% alpha, 13.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.50 Creating SS restraints... Processing helix chain 'G' and resid 86 through 92 removed outlier: 3.819A pdb=" N VAL G 92 " --> pdb=" O ASP G 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 95 through 99 Processing helix chain 'G' and resid 116 through 120 Processing helix chain 'G' and resid 122 through 132 Processing helix chain 'G' and resid 187 through 192 removed outlier: 3.828A pdb=" N MET G 190 " --> pdb=" O PRO G 187 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ARG G 191 " --> pdb=" O ALA G 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 237 through 241 removed outlier: 3.752A pdb=" N ASP G 240 " --> pdb=" O ASP G 237 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL G 241 " --> pdb=" O PRO G 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 237 through 241' Processing helix chain 'G' and resid 245 through 250 Processing helix chain 'G' and resid 281 through 285 Processing helix chain 'G' and resid 381 through 385 removed outlier: 3.813A pdb=" N GLY G 385 " --> pdb=" O ARG G 382 " (cutoff:3.500A) Processing helix chain 'G' and resid 409 through 413 Processing helix chain 'G' and resid 425 through 427 No H-bonds generated for 'chain 'G' and resid 425 through 427' Processing helix chain 'G' and resid 443 through 448 removed outlier: 4.019A pdb=" N ILE G 447 " --> pdb=" O ASN G 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 92 removed outlier: 3.619A pdb=" N VAL A 92 " --> pdb=" O ASP A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 99 Processing helix chain 'A' and resid 116 through 120 Processing helix chain 'A' and resid 122 through 132 Processing helix chain 'A' and resid 187 through 192 removed outlier: 3.572A pdb=" N MET A 190 " --> pdb=" O PRO A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 237 through 241 removed outlier: 3.807A pdb=" N VAL A 241 " --> pdb=" O PRO A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 250 Processing helix chain 'A' and resid 281 through 285 removed outlier: 3.529A pdb=" N LEU A 285 " --> pdb=" O ASN A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 413 Processing helix chain 'A' and resid 425 through 427 No H-bonds generated for 'chain 'A' and resid 425 through 427' Processing helix chain 'A' and resid 443 through 448 removed outlier: 3.867A pdb=" N PHE A 448 " --> pdb=" O THR A 445 " (cutoff:3.500A) Processing helix chain 'A' and resid 557 through 562 removed outlier: 3.647A pdb=" N TYR A 561 " --> pdb=" O GLN A 558 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N VAL A 562 " --> pdb=" O PHE A 559 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 91 Processing helix chain 'E' and resid 94 through 99 removed outlier: 4.619A pdb=" N ALA E 97 " --> pdb=" O GLY E 94 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 120 Processing helix chain 'E' and resid 122 through 132 removed outlier: 3.727A pdb=" N THR E 132 " --> pdb=" O LEU E 128 " (cutoff:3.500A) Processing helix chain 'E' and resid 237 through 241 Processing helix chain 'E' and resid 245 through 250 Processing helix chain 'E' and resid 281 through 285 Processing helix chain 'E' and resid 381 through 385 removed outlier: 3.735A pdb=" N GLY E 385 " --> pdb=" O ARG E 382 " (cutoff:3.500A) Processing helix chain 'E' and resid 409 through 413 Processing helix chain 'E' and resid 425 through 427 No H-bonds generated for 'chain 'E' and resid 425 through 427' Processing helix chain 'E' and resid 443 through 447 Processing helix chain 'E' and resid 557 through 561 Processing helix chain 'F' and resid 86 through 91 Processing helix chain 'F' and resid 95 through 99 Processing helix chain 'F' and resid 116 through 120 Processing helix chain 'F' and resid 122 through 132 Processing helix chain 'F' and resid 187 through 192 removed outlier: 3.581A pdb=" N MET F 190 " --> pdb=" O PRO F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 237 through 241 Processing helix chain 'F' and resid 281 through 285 removed outlier: 3.643A pdb=" N LEU F 285 " --> pdb=" O ASN F 282 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 313 removed outlier: 3.716A pdb=" N ARG F 313 " --> pdb=" O GLN F 310 " (cutoff:3.500A) Processing helix chain 'F' and resid 381 through 385 removed outlier: 3.869A pdb=" N GLY F 385 " --> pdb=" O ARG F 382 " (cutoff:3.500A) Processing helix chain 'F' and resid 409 through 413 Processing helix chain 'F' and resid 425 through 427 No H-bonds generated for 'chain 'F' and resid 425 through 427' Processing helix chain 'F' and resid 435 through 439 removed outlier: 4.196A pdb=" N GLY F 438 " --> pdb=" O PRO F 435 " (cutoff:3.500A) Processing helix chain 'F' and resid 443 through 448 removed outlier: 4.054A pdb=" N ILE F 447 " --> pdb=" O ASN F 443 " (cutoff:3.500A) Processing helix chain 'F' and resid 557 through 561 removed outlier: 3.709A pdb=" N TYR F 561 " --> pdb=" O GLN F 558 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 92 Processing helix chain 'C' and resid 95 through 99 Processing helix chain 'C' and resid 116 through 120 Processing helix chain 'C' and resid 122 through 132 Processing helix chain 'C' and resid 187 through 192 Processing helix chain 'C' and resid 237 through 241 Processing helix chain 'C' and resid 245 through 250 Processing helix chain 'C' and resid 381 through 385 removed outlier: 3.804A pdb=" N GLY C 385 " --> pdb=" O ARG C 382 " (cutoff:3.500A) Processing helix chain 'C' and resid 557 through 562 removed outlier: 3.960A pdb=" N VAL C 562 " --> pdb=" O PHE C 559 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 92 removed outlier: 3.981A pdb=" N VAL D 92 " --> pdb=" O ASP D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 99 removed outlier: 3.706A pdb=" N ASP D 99 " --> pdb=" O MET D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 116 through 120 Processing helix chain 'D' and resid 122 through 132 Processing helix chain 'D' and resid 237 through 241 Processing helix chain 'D' and resid 245 through 250 removed outlier: 3.553A pdb=" N VAL D 250 " --> pdb=" O ILE D 246 " (cutoff:3.500A) Processing helix chain 'D' and resid 557 through 562 removed outlier: 3.873A pdb=" N VAL D 562 " --> pdb=" O PHE D 559 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 92 removed outlier: 3.652A pdb=" N VAL I 92 " --> pdb=" O ASP I 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 116 through 120 Processing helix chain 'I' and resid 122 through 132 Processing helix chain 'I' and resid 237 through 241 Processing helix chain 'I' and resid 281 through 285 Processing helix chain 'I' and resid 381 through 385 removed outlier: 3.906A pdb=" N GLY I 385 " --> pdb=" O ARG I 382 " (cutoff:3.500A) Processing helix chain 'I' and resid 409 through 413 Processing helix chain 'I' and resid 425 through 427 No H-bonds generated for 'chain 'I' and resid 425 through 427' Processing helix chain 'I' and resid 443 through 448 removed outlier: 4.098A pdb=" N ILE I 447 " --> pdb=" O ASN I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 557 through 561 Processing helix chain 'B' and resid 86 through 92 removed outlier: 3.529A pdb=" N THR B 90 " --> pdb=" O ASN B 86 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 99 removed outlier: 3.521A pdb=" N LEU B 98 " --> pdb=" O ASN B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 120 Processing helix chain 'B' and resid 122 through 132 Processing helix chain 'B' and resid 187 through 192 removed outlier: 3.894A pdb=" N MET B 190 " --> pdb=" O PRO B 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 241 Processing helix chain 'B' and resid 245 through 250 Processing helix chain 'B' and resid 281 through 285 Processing helix chain 'B' and resid 381 through 385 removed outlier: 3.733A pdb=" N GLY B 385 " --> pdb=" O ARG B 382 " (cutoff:3.500A) Processing helix chain 'B' and resid 409 through 413 Processing helix chain 'B' and resid 425 through 427 No H-bonds generated for 'chain 'B' and resid 425 through 427' Processing helix chain 'B' and resid 443 through 447 Processing helix chain 'B' and resid 557 through 561 Processing sheet with id=AA1, first strand: chain 'G' and resid 49 through 53 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 58 through 72 current: chain 'G' and resid 164 through 167 Processing sheet with id=AA2, first strand: chain 'G' and resid 80 through 84 Processing sheet with id=AA3, first strand: chain 'G' and resid 216 through 218 Processing sheet with id=AA4, first strand: chain 'G' and resid 276 through 278 removed outlier: 6.023A pdb=" N HIS G 277 " --> pdb=" O ARG G 581 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'G' and resid 315 through 317 Processing sheet with id=AA6, first strand: chain 'G' and resid 335 through 336 removed outlier: 6.969A pdb=" N GLU G 335 " --> pdb=" O ALA G 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'G' and resid 351 through 354 removed outlier: 3.744A pdb=" N SER G 348 " --> pdb=" O GLY G 351 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'G' and resid 396 through 399 Processing sheet with id=AA9, first strand: chain 'G' and resid 429 through 430 Processing sheet with id=AB1, first strand: chain 'G' and resid 470 through 471 Processing sheet with id=AB2, first strand: chain 'A' and resid 44 through 45 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 44 through 45 current: chain 'B' and resid 102 through 112 No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'A' and resid 49 through 53 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 58 through 72 current: chain 'A' and resid 164 through 167 Processing sheet with id=AB4, first strand: chain 'A' and resid 80 through 85 Processing sheet with id=AB5, first strand: chain 'A' and resid 216 through 218 removed outlier: 3.543A pdb=" N THR A 217 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE A 232 " --> pdb=" O THR A 217 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'A' and resid 276 through 278 Processing sheet with id=AB7, first strand: chain 'A' and resid 335 through 336 removed outlier: 6.485A pdb=" N GLU A 335 " --> pdb=" O ALA A 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 351 through 354 removed outlier: 3.662A pdb=" N SER A 348 " --> pdb=" O GLY A 351 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 396 through 399 Processing sheet with id=AC1, first strand: chain 'A' and resid 470 through 472 removed outlier: 7.166A pdb=" N ASP A 471 " --> pdb=" O CYS A 490 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'E' and resid 49 through 53 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 58 through 72 current: chain 'E' and resid 164 through 167 Processing sheet with id=AC3, first strand: chain 'E' and resid 80 through 84 Processing sheet with id=AC4, first strand: chain 'E' and resid 215 through 218 removed outlier: 4.133A pdb=" N GLY E 235 " --> pdb=" O ASP E 215 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N THR E 217 " --> pdb=" O TYR E 233 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N TYR E 233 " --> pdb=" O THR E 217 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 276 through 277 Processing sheet with id=AC6, first strand: chain 'E' and resid 335 through 336 removed outlier: 6.477A pdb=" N GLU E 335 " --> pdb=" O ALA E 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'E' and resid 345 through 347 Processing sheet with id=AC8, first strand: chain 'E' and resid 377 through 380 Processing sheet with id=AC9, first strand: chain 'E' and resid 415 through 416 Processing sheet with id=AD1, first strand: chain 'E' and resid 470 through 472 removed outlier: 6.783A pdb=" N ASP E 471 " --> pdb=" O CYS E 490 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'F' and resid 49 through 53 removed outlier: 3.783A pdb=" N LYS F 52 " --> pdb=" O GLU F 60 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 58 through 72 current: chain 'F' and resid 164 through 167 Processing sheet with id=AD3, first strand: chain 'F' and resid 83 through 84 Processing sheet with id=AD4, first strand: chain 'F' and resid 215 through 218 removed outlier: 3.609A pdb=" N GLY F 235 " --> pdb=" O ASP F 215 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N THR F 217 " --> pdb=" O TYR F 233 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TYR F 233 " --> pdb=" O THR F 217 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'F' and resid 276 through 278 removed outlier: 6.060A pdb=" N HIS F 277 " --> pdb=" O ARG F 581 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'F' and resid 335 through 336 removed outlier: 6.672A pdb=" N GLU F 335 " --> pdb=" O ALA F 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'C' and resid 44 through 45 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 44 through 45 current: chain 'D' and resid 102 through 112 No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'C' and resid 49 through 53 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 58 through 72 current: chain 'C' and resid 164 through 167 Processing sheet with id=AD9, first strand: chain 'C' and resid 80 through 84 Processing sheet with id=AE1, first strand: chain 'C' and resid 216 through 218 Processing sheet with id=AE2, first strand: chain 'C' and resid 345 through 348 Processing sheet with id=AE3, first strand: chain 'C' and resid 377 through 380 Processing sheet with id=AE4, first strand: chain 'C' and resid 470 through 471 Processing sheet with id=AE5, first strand: chain 'D' and resid 49 through 53 removed outlier: 3.563A pdb=" N GLU D 50 " --> pdb=" O THR D 62 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 58 through 72 current: chain 'D' and resid 164 through 167 Processing sheet with id=AE6, first strand: chain 'D' and resid 215 through 218 removed outlier: 3.620A pdb=" N GLY D 235 " --> pdb=" O ASP D 215 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N THR D 217 " --> pdb=" O TYR D 233 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N TYR D 233 " --> pdb=" O THR D 217 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 276 through 278 Processing sheet with id=AE8, first strand: chain 'D' and resid 345 through 347 Processing sheet with id=AE9, first strand: chain 'D' and resid 377 through 380 Processing sheet with id=AF1, first strand: chain 'D' and resid 470 through 472 removed outlier: 6.916A pdb=" N ASP D 471 " --> pdb=" O CYS D 490 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF1 Processing sheet with id=AF2, first strand: chain 'I' and resid 49 through 53 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 58 through 72 current: chain 'I' and resid 164 through 167 Processing sheet with id=AF3, first strand: chain 'I' and resid 80 through 84 Processing sheet with id=AF4, first strand: chain 'I' and resid 215 through 218 removed outlier: 3.956A pdb=" N GLY I 235 " --> pdb=" O ASP I 215 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N THR I 217 " --> pdb=" O TYR I 233 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N TYR I 233 " --> pdb=" O THR I 217 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'I' and resid 276 through 278 Processing sheet with id=AF6, first strand: chain 'I' and resid 315 through 317 Processing sheet with id=AF7, first strand: chain 'I' and resid 335 through 336 removed outlier: 6.941A pdb=" N GLU I 335 " --> pdb=" O ALA I 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'I' and resid 345 through 347 Processing sheet with id=AF9, first strand: chain 'I' and resid 377 through 380 Processing sheet with id=AG1, first strand: chain 'I' and resid 429 through 430 Processing sheet with id=AG2, first strand: chain 'L' and resid 17 through 19 removed outlier: 4.449A pdb=" N UNK L 56 " --> pdb=" O UNK L 67 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 28 through 32 removed outlier: 3.728A pdb=" N UNK L 85 " --> pdb=" O UNK L 80 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'H' and resid 16 through 19 Processing sheet with id=AG5, first strand: chain 'H' and resid 33 through 35 Processing sheet with id=AG6, first strand: chain 'H' and resid 37 through 38 Processing sheet with id=AG7, first strand: chain 'B' and resid 49 through 54 removed outlier: 3.973A pdb=" N LYS B 52 " --> pdb=" O GLU B 60 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N TRP B 58 " --> pdb=" O LEU B 54 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 58 through 72 current: chain 'B' and resid 164 through 167 Processing sheet with id=AG8, first strand: chain 'B' and resid 215 through 218 removed outlier: 3.721A pdb=" N GLY B 235 " --> pdb=" O ASP B 215 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR B 217 " --> pdb=" O TYR B 233 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N TYR B 233 " --> pdb=" O THR B 217 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'B' and resid 276 through 278 Processing sheet with id=AH1, first strand: chain 'B' and resid 335 through 336 removed outlier: 6.664A pdb=" N GLU B 335 " --> pdb=" O ALA B 456 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH1 Processing sheet with id=AH2, first strand: chain 'B' and resid 415 through 416 Processing sheet with id=AH3, first strand: chain 'B' and resid 470 through 471 376 hydrogen bonds defined for protein. 699 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: 9.41 Time building geometry restraints manager: 14.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 10671 1.34 - 1.46: 8403 1.46 - 1.58: 14406 1.58 - 1.70: 4 1.70 - 1.83: 216 Bond restraints: 33700 Sorted by residual: bond pdb=" N GLY I 37 " pdb=" CA GLY I 37 " ideal model delta sigma weight residual 1.451 1.493 -0.042 1.60e-02 3.91e+03 6.97e+00 bond pdb=" N GLY D 337 " pdb=" CA GLY D 337 " ideal model delta sigma weight residual 1.451 1.493 -0.042 1.60e-02 3.91e+03 6.87e+00 bond pdb=" N GLY F 37 " pdb=" CA GLY F 37 " ideal model delta sigma weight residual 1.451 1.492 -0.041 1.60e-02 3.91e+03 6.55e+00 bond pdb=" N GLY E 37 " pdb=" CA GLY E 37 " ideal model delta sigma weight residual 1.451 1.492 -0.041 1.60e-02 3.91e+03 6.42e+00 bond pdb=" N GLY G 37 " pdb=" CA GLY G 37 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.40e+00 ... (remaining 33695 not shown) Histogram of bond angle deviations from ideal: 98.83 - 105.89: 1102 105.89 - 112.95: 17142 112.95 - 120.01: 12206 120.01 - 127.07: 15024 127.07 - 134.13: 619 Bond angle restraints: 46093 Sorted by residual: angle pdb=" CA VAL D 250 " pdb=" C VAL D 250 " pdb=" N PRO D 251 " ideal model delta sigma weight residual 116.57 120.94 -4.37 9.80e-01 1.04e+00 1.98e+01 angle pdb=" CA VAL F 250 " pdb=" C VAL F 250 " pdb=" N PRO F 251 " ideal model delta sigma weight residual 116.57 120.64 -4.07 9.80e-01 1.04e+00 1.72e+01 angle pdb=" N PRO A 495 " pdb=" CA PRO A 495 " pdb=" C PRO A 495 " ideal model delta sigma weight residual 111.15 117.48 -6.33 1.58e+00 4.01e-01 1.60e+01 angle pdb=" N ILE B 469 " pdb=" CA ILE B 469 " pdb=" C ILE B 469 " ideal model delta sigma weight residual 111.48 107.79 3.69 9.40e-01 1.13e+00 1.54e+01 angle pdb=" N PRO C 495 " pdb=" CA PRO C 495 " pdb=" C PRO C 495 " ideal model delta sigma weight residual 112.47 120.53 -8.06 2.06e+00 2.36e-01 1.53e+01 ... (remaining 46088 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 18447 17.95 - 35.89: 1004 35.89 - 53.84: 197 53.84 - 71.79: 48 71.79 - 89.73: 39 Dihedral angle restraints: 19735 sinusoidal: 7602 harmonic: 12133 Sorted by residual: dihedral pdb=" CA CYS F 494 " pdb=" C CYS F 494 " pdb=" N PRO F 495 " pdb=" CA PRO F 495 " ideal model delta harmonic sigma weight residual -180.00 -127.91 -52.09 0 5.00e+00 4.00e-02 1.09e+02 dihedral pdb=" CA CYS I 494 " pdb=" C CYS I 494 " pdb=" N PRO I 495 " pdb=" CA PRO I 495 " ideal model delta harmonic sigma weight residual -180.00 -134.20 -45.80 0 5.00e+00 4.00e-02 8.39e+01 dihedral pdb=" CA CYS D 494 " pdb=" C CYS D 494 " pdb=" N PRO D 495 " pdb=" CA PRO D 495 " ideal model delta harmonic sigma weight residual -180.00 -136.07 -43.93 0 5.00e+00 4.00e-02 7.72e+01 ... (remaining 19732 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 3616 0.053 - 0.105: 1100 0.105 - 0.158: 281 0.158 - 0.211: 18 0.211 - 0.263: 3 Chirality restraints: 5018 Sorted by residual: chirality pdb=" CA PRO C 495 " pdb=" N PRO C 495 " pdb=" C PRO C 495 " pdb=" CB PRO C 495 " both_signs ideal model delta sigma weight residual False 2.72 2.46 0.26 2.00e-01 2.50e+01 1.73e+00 chirality pdb=" CA PRO G 495 " pdb=" N PRO G 495 " pdb=" C PRO G 495 " pdb=" CB PRO G 495 " both_signs ideal model delta sigma weight residual False 2.72 2.47 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" CA PRO B 495 " pdb=" N PRO B 495 " pdb=" C PRO B 495 " pdb=" CB PRO B 495 " both_signs ideal model delta sigma weight residual False 2.72 2.50 0.22 2.00e-01 2.50e+01 1.22e+00 ... (remaining 5015 not shown) Planarity restraints: 6057 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE E 45 " 0.028 2.00e-02 2.50e+03 2.13e-02 7.96e+00 pdb=" CG PHE E 45 " -0.046 2.00e-02 2.50e+03 pdb=" CD1 PHE E 45 " 0.004 2.00e-02 2.50e+03 pdb=" CD2 PHE E 45 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 PHE E 45 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE E 45 " 0.000 2.00e-02 2.50e+03 pdb=" CZ PHE E 45 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C CYS F 494 " -0.046 5.00e-02 4.00e+02 6.93e-02 7.67e+00 pdb=" N PRO F 495 " 0.120 5.00e-02 4.00e+02 pdb=" CA PRO F 495 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO F 495 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 45 " -0.024 2.00e-02 2.50e+03 2.00e-02 7.01e+00 pdb=" CG PHE D 45 " 0.044 2.00e-02 2.50e+03 pdb=" CD1 PHE D 45 " -0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE D 45 " -0.007 2.00e-02 2.50e+03 pdb=" CE1 PHE D 45 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE D 45 " 0.004 2.00e-02 2.50e+03 pdb=" CZ PHE D 45 " -0.014 2.00e-02 2.50e+03 ... (remaining 6054 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 373 2.63 - 3.20: 30496 3.20 - 3.77: 49513 3.77 - 4.33: 71260 4.33 - 4.90: 114626 Nonbonded interactions: 266268 Sorted by model distance: nonbonded pdb=" OG1 THR I 425 " pdb=" OD1 ASN I 428 " model vdw 2.067 2.440 nonbonded pdb=" OE1 GLN B 242 " pdb=" OH TYR B 244 " model vdw 2.243 2.440 nonbonded pdb=" O PRO A 462 " pdb=" OG SER A 576 " model vdw 2.266 2.440 nonbonded pdb=" OG SER I 134 " pdb=" OE1 GLU I 135 " model vdw 2.278 2.440 nonbonded pdb=" OG1 THR C 42 " pdb=" OD1 ASN C 147 " model vdw 2.321 2.440 ... (remaining 266263 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 37 through 289 or resid 315 through 506 or resid 518 throu \ gh 584)) selection = (chain 'B' and (resid 37 through 506 or resid 518 through 584)) selection = (chain 'E' and (resid 37 through 289 or resid 315 through 506 or resid 518 throu \ gh 584)) selection = (chain 'F' and (resid 37 through 289 or resid 315 through 506 or resid 518 throu \ gh 584)) selection = (chain 'G' and (resid 37 through 289 or resid 315 through 506 or resid 518 throu \ gh 584)) selection = (chain 'I' and (resid 37 through 289 or resid 315 through 584)) } ncs_group { reference = chain 'C' selection = (chain 'D' and (resid 37 through 225 or resid 230 through 276 or resid 342 throu \ gh 357 or resid 376 through 403 or resid 458 through 540 or resid 550 through 57 \ 8)) } ncs_group { reference = (chain 'H' and resid 13 through 107) selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 1.350 Check model and map are aligned: 0.220 Set scattering table: 0.280 Process input model: 84.480 Find NCS groups from input model: 1.720 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 91.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7205 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.077 33700 Z= 0.493 Angle : 0.920 8.059 46093 Z= 0.503 Chirality : 0.053 0.263 5018 Planarity : 0.007 0.069 6057 Dihedral : 12.988 89.733 11887 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 0.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 0.66 % Allowed : 5.39 % Favored : 93.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.78 % 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: -0.87 (0.13), residues: 3911 helix: -1.03 (0.40), residues: 128 sheet: -0.44 (0.16), residues: 946 loop : -0.60 (0.11), residues: 2837 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP E 470 HIS 0.014 0.002 HIS E 234 PHE 0.046 0.004 PHE E 45 TYR 0.034 0.003 TYR E 211 ARG 0.006 0.001 ARG E 520 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1817 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 1794 time to evaluate : 3.535 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: G 60 GLU cc_start: 0.7719 (tt0) cc_final: 0.7225 (tt0) REVERT: G 65 SER cc_start: 0.8340 (t) cc_final: 0.8005 (t) REVERT: G 73 MET cc_start: 0.7676 (ttp) cc_final: 0.7112 (ttp) REVERT: G 79 TYR cc_start: 0.8494 (m-80) cc_final: 0.7711 (m-10) REVERT: G 87 MET cc_start: 0.7699 (tpp) cc_final: 0.7451 (tpp) REVERT: G 95 ASN cc_start: 0.7655 (m-40) cc_final: 0.7027 (m110) REVERT: G 128 LEU cc_start: 0.8813 (tt) cc_final: 0.8459 (tp) REVERT: G 135 GLU cc_start: 0.7299 (mm-30) cc_final: 0.6958 (mm-30) REVERT: G 136 LEU cc_start: 0.8436 (tp) cc_final: 0.8224 (tp) REVERT: G 142 GLU cc_start: 0.7855 (pt0) cc_final: 0.7505 (pt0) REVERT: G 144 GLU cc_start: 0.7366 (pm20) cc_final: 0.6937 (pm20) REVERT: G 150 LEU cc_start: 0.8421 (mp) cc_final: 0.8135 (mp) REVERT: G 173 LEU cc_start: 0.8624 (tp) cc_final: 0.8348 (tp) REVERT: G 174 MET cc_start: 0.7669 (mtp) cc_final: 0.7366 (mtp) REVERT: G 193 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7299 (mt-10) REVERT: G 195 LEU cc_start: 0.7775 (mt) cc_final: 0.7526 (mt) REVERT: G 207 PRO cc_start: 0.8850 (Cg_exo) cc_final: 0.8596 (Cg_endo) REVERT: G 212 PHE cc_start: 0.8157 (t80) cc_final: 0.7947 (t80) REVERT: G 237 ASP cc_start: 0.7651 (t0) cc_final: 0.7289 (t0) REVERT: G 242 GLN cc_start: 0.8235 (mt0) cc_final: 0.7374 (mt0) REVERT: G 244 TYR cc_start: 0.7770 (m-80) cc_final: 0.7114 (m-80) REVERT: G 247 GLU cc_start: 0.7864 (mp0) cc_final: 0.7405 (mp0) REVERT: G 248 ASN cc_start: 0.8053 (t0) cc_final: 0.7727 (t0) REVERT: G 254 LEU cc_start: 0.8632 (mt) cc_final: 0.8418 (mt) REVERT: G 259 ASP cc_start: 0.6666 (m-30) cc_final: 0.6365 (m-30) REVERT: G 265 THR cc_start: 0.8152 (m) cc_final: 0.7881 (m) REVERT: G 274 ARG cc_start: 0.8178 (mmm-85) cc_final: 0.7884 (mmm-85) REVERT: G 312 LYS cc_start: 0.8361 (mmtt) cc_final: 0.8113 (mmtt) REVERT: G 314 ARG cc_start: 0.7619 (mtm-85) cc_final: 0.7374 (mtm-85) REVERT: G 319 MET cc_start: 0.7646 (mmm) cc_final: 0.7355 (mmm) REVERT: G 322 THR cc_start: 0.8262 (m) cc_final: 0.8032 (m) REVERT: G 335 GLU cc_start: 0.6994 (tt0) cc_final: 0.6790 (tt0) REVERT: G 350 GLN cc_start: 0.7758 (mt0) cc_final: 0.7066 (mt0) REVERT: G 353 PHE cc_start: 0.8049 (p90) cc_final: 0.7548 (p90) REVERT: G 377 ARG cc_start: 0.8518 (ttt90) cc_final: 0.8273 (ttt90) REVERT: G 380 PHE cc_start: 0.7967 (p90) cc_final: 0.7585 (p90) REVERT: G 396 GLU cc_start: 0.7737 (tt0) cc_final: 0.7381 (tt0) REVERT: G 401 ILE cc_start: 0.8448 (mm) cc_final: 0.8246 (mm) REVERT: G 409 TYR cc_start: 0.8483 (t80) cc_final: 0.8064 (t80) REVERT: G 416 GLN cc_start: 0.8277 (pt0) cc_final: 0.8074 (pt0) REVERT: G 417 ASN cc_start: 0.8377 (t0) cc_final: 0.7905 (t0) REVERT: G 419 ASN cc_start: 0.8711 (m110) cc_final: 0.8146 (m110) REVERT: G 445 THR cc_start: 0.8762 (p) cc_final: 0.8547 (m) REVERT: G 446 ASN cc_start: 0.8477 (m-40) cc_final: 0.8112 (m-40) REVERT: G 459 ASN cc_start: 0.8347 (t0) cc_final: 0.8124 (t0) REVERT: G 472 LYS cc_start: 0.8128 (ttpt) cc_final: 0.7830 (ttpt) REVERT: G 479 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8271 (mttm) REVERT: G 499 PHE cc_start: 0.8422 (m-80) cc_final: 0.8163 (m-80) REVERT: G 504 PRO cc_start: 0.8663 (Cg_exo) cc_final: 0.8375 (Cg_endo) REVERT: G 506 LEU cc_start: 0.8197 (mt) cc_final: 0.7924 (mt) REVERT: G 511 ASP cc_start: 0.8404 (t0) cc_final: 0.8163 (t0) REVERT: G 520 ARG cc_start: 0.7796 (mpp80) cc_final: 0.7111 (mpp80) REVERT: G 530 LYS cc_start: 0.7918 (tmmt) cc_final: 0.7385 (ttmt) REVERT: G 536 LYS cc_start: 0.7735 (ttpp) cc_final: 0.7506 (ttpp) REVERT: G 538 LYS cc_start: 0.7955 (tttp) cc_final: 0.7662 (tttp) REVERT: G 570 LYS cc_start: 0.8099 (ptpt) cc_final: 0.7609 (ptpt) REVERT: G 575 LYS cc_start: 0.7913 (mmtm) cc_final: 0.7321 (mmtm) REVERT: G 577 GLN cc_start: 0.7981 (mt0) cc_final: 0.7596 (mt0) REVERT: G 582 LYS cc_start: 0.8491 (pmtt) cc_final: 0.8183 (pmtt) REVERT: A 47 ASN cc_start: 0.7899 (t0) cc_final: 0.7606 (t0) REVERT: A 52 LYS cc_start: 0.7878 (ttmm) cc_final: 0.7576 (ttmm) REVERT: A 60 GLU cc_start: 0.7358 (mt-10) cc_final: 0.7117 (mt-10) REVERT: A 87 MET cc_start: 0.7911 (tpt) cc_final: 0.7621 (tpt) REVERT: A 88 ASP cc_start: 0.8281 (p0) cc_final: 0.8006 (p0) REVERT: A 111 LEU cc_start: 0.8582 (tp) cc_final: 0.8330 (tt) REVERT: A 113 ASP cc_start: 0.6921 (t0) cc_final: 0.6633 (t0) REVERT: A 122 ASN cc_start: 0.7692 (p0) cc_final: 0.7416 (p0) REVERT: A 143 GLN cc_start: 0.8013 (mt0) cc_final: 0.7668 (mt0) REVERT: A 144 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.6543 (pm20) REVERT: A 147 ASN cc_start: 0.8463 (t0) cc_final: 0.8165 (t0) REVERT: A 150 LEU cc_start: 0.8245 (mp) cc_final: 0.7958 (mp) REVERT: A 151 LYS cc_start: 0.7954 (mtmm) cc_final: 0.7472 (mtmm) REVERT: A 180 ASN cc_start: 0.8340 (m110) cc_final: 0.8032 (m-40) REVERT: A 183 MET cc_start: 0.7694 (mmm) cc_final: 0.7375 (mmm) REVERT: A 194 THR cc_start: 0.8669 (OUTLIER) cc_final: 0.8378 (p) REVERT: A 198 TYR cc_start: 0.7962 (m-10) cc_final: 0.7756 (m-10) REVERT: A 201 LYS cc_start: 0.8499 (mtpp) cc_final: 0.8007 (mtpp) REVERT: A 213 GLN cc_start: 0.8244 (tm-30) cc_final: 0.7341 (tm-30) REVERT: A 217 THR cc_start: 0.7545 (p) cc_final: 0.7297 (p) REVERT: A 232 ILE cc_start: 0.8963 (mt) cc_final: 0.8567 (mt) REVERT: A 234 HIS cc_start: 0.7903 (m170) cc_final: 0.7538 (m170) REVERT: A 237 ASP cc_start: 0.7530 (t0) cc_final: 0.6817 (t0) REVERT: A 248 ASN cc_start: 0.8342 (m110) cc_final: 0.8112 (m110) REVERT: A 277 HIS cc_start: 0.8379 (p-80) cc_final: 0.8134 (p-80) REVERT: A 282 ASN cc_start: 0.8196 (m110) cc_final: 0.7569 (m110) REVERT: A 283 ARG cc_start: 0.8094 (mtt180) cc_final: 0.7250 (mtt180) REVERT: A 294 LEU cc_start: 0.8477 (mt) cc_final: 0.8064 (mt) REVERT: A 319 MET cc_start: 0.7708 (mtp) cc_final: 0.6963 (mtp) REVERT: A 332 ARG cc_start: 0.8081 (mmt180) cc_final: 0.7753 (mmt90) REVERT: A 335 GLU cc_start: 0.7270 (tt0) cc_final: 0.6792 (tt0) REVERT: A 342 TYR cc_start: 0.7581 (p90) cc_final: 0.7303 (p90) REVERT: A 343 TYR cc_start: 0.8237 (m-80) cc_final: 0.7627 (m-80) REVERT: A 346 GLU cc_start: 0.7096 (mt-10) cc_final: 0.6191 (mt-10) REVERT: A 350 GLN cc_start: 0.7828 (mt0) cc_final: 0.7613 (mt0) REVERT: A 384 HIS cc_start: 0.7723 (OUTLIER) cc_final: 0.7509 (m90) REVERT: A 386 GLN cc_start: 0.7957 (tt0) cc_final: 0.7709 (tt0) REVERT: A 396 GLU cc_start: 0.7796 (tt0) cc_final: 0.7462 (tt0) REVERT: A 397 ARG cc_start: 0.8291 (mtm-85) cc_final: 0.8081 (mtt180) REVERT: A 398 PHE cc_start: 0.8508 (p90) cc_final: 0.8123 (p90) REVERT: A 400 TYR cc_start: 0.7996 (t80) cc_final: 0.7725 (t80) REVERT: A 403 HIS cc_start: 0.8427 (m-70) cc_final: 0.8205 (m90) REVERT: A 419 ASN cc_start: 0.8715 (m-40) cc_final: 0.8409 (m-40) REVERT: A 427 ASP cc_start: 0.7848 (p0) cc_final: 0.7399 (p0) REVERT: A 430 LEU cc_start: 0.8515 (tp) cc_final: 0.8247 (tp) REVERT: A 458 ASN cc_start: 0.7812 (t0) cc_final: 0.7591 (t0) REVERT: A 473 GLU cc_start: 0.7417 (mm-30) cc_final: 0.6704 (mm-30) REVERT: A 479 LYS cc_start: 0.8521 (mmtm) cc_final: 0.8245 (mmtm) REVERT: A 510 TYR cc_start: 0.8329 (t80) cc_final: 0.8123 (t80) REVERT: A 519 SER cc_start: 0.7834 (t) cc_final: 0.7454 (t) REVERT: A 521 ILE cc_start: 0.8304 (mt) cc_final: 0.8035 (mt) REVERT: A 529 TRP cc_start: 0.8064 (t60) cc_final: 0.7362 (t60) REVERT: A 536 LYS cc_start: 0.7688 (ttpp) cc_final: 0.7464 (mtpp) REVERT: A 538 LYS cc_start: 0.8319 (ttmm) cc_final: 0.7943 (ttmm) REVERT: A 543 HIS cc_start: 0.7632 (m-70) cc_final: 0.7360 (m-70) REVERT: A 574 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6821 (mm-30) REVERT: A 575 LYS cc_start: 0.7906 (mmtm) cc_final: 0.7659 (mmtm) REVERT: E 52 LYS cc_start: 0.8280 (ttmm) cc_final: 0.7958 (ttmm) REVERT: E 65 SER cc_start: 0.8333 (t) cc_final: 0.8098 (t) REVERT: E 68 LEU cc_start: 0.8492 (tp) cc_final: 0.8241 (tp) REVERT: E 73 MET cc_start: 0.7818 (ptt) cc_final: 0.7130 (ptt) REVERT: E 75 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7250 (mm-30) REVERT: E 80 ARG cc_start: 0.8242 (mtp85) cc_final: 0.7538 (ptp-170) REVERT: E 100 ASP cc_start: 0.7792 (t0) cc_final: 0.7454 (t0) REVERT: E 115 ASN cc_start: 0.7689 (t0) cc_final: 0.7369 (t0) REVERT: E 127 GLN cc_start: 0.8465 (tt0) cc_final: 0.8004 (tt0) REVERT: E 129 ILE cc_start: 0.8796 (mt) cc_final: 0.8553 (mt) REVERT: E 131 ASN cc_start: 0.8149 (m-40) cc_final: 0.7789 (m-40) REVERT: E 142 GLU cc_start: 0.7478 (pt0) cc_final: 0.6955 (pt0) REVERT: E 144 GLU cc_start: 0.7704 (pt0) cc_final: 0.7179 (pt0) REVERT: E 146 PHE cc_start: 0.8279 (p90) cc_final: 0.7838 (p90) REVERT: E 150 LEU cc_start: 0.8310 (mp) cc_final: 0.7847 (mp) REVERT: E 173 LEU cc_start: 0.8343 (tp) cc_final: 0.8106 (tp) REVERT: E 178 ASP cc_start: 0.6955 (t0) cc_final: 0.6493 (t0) REVERT: E 183 MET cc_start: 0.7583 (mmm) cc_final: 0.7376 (mmm) REVERT: E 191 ARG cc_start: 0.4896 (mtt180) cc_final: 0.3086 (mmt90) REVERT: E 198 TYR cc_start: 0.8414 (m-80) cc_final: 0.8060 (m-80) REVERT: E 201 LYS cc_start: 0.8693 (mtpp) cc_final: 0.8311 (mtpp) REVERT: E 211 TYR cc_start: 0.5644 (m-80) cc_final: 0.5317 (m-80) REVERT: E 213 GLN cc_start: 0.7616 (tm-30) cc_final: 0.7213 (tm-30) REVERT: E 240 ASP cc_start: 0.7342 (m-30) cc_final: 0.7096 (m-30) REVERT: E 247 GLU cc_start: 0.7481 (mp0) cc_final: 0.7140 (mp0) REVERT: E 253 HIS cc_start: 0.8379 (m90) cc_final: 0.8164 (m-70) REVERT: E 276 THR cc_start: 0.7948 (OUTLIER) cc_final: 0.7701 (t) REVERT: E 302 ASN cc_start: 0.8215 (t0) cc_final: 0.7998 (t0) REVERT: E 314 ARG cc_start: 0.4932 (mtp180) cc_final: 0.2180 (tpt170) REVERT: E 316 VAL cc_start: 0.8129 (t) cc_final: 0.7851 (m) REVERT: E 321 ASN cc_start: 0.8056 (p0) cc_final: 0.7679 (p0) REVERT: E 331 MET cc_start: 0.7611 (ttm) cc_final: 0.7404 (ttm) REVERT: E 354 LYS cc_start: 0.8021 (tttt) cc_final: 0.7635 (tttt) REVERT: E 383 GLN cc_start: 0.7868 (mt0) cc_final: 0.7577 (mt0) REVERT: E 387 LYS cc_start: 0.8521 (ttpt) cc_final: 0.8171 (ttpt) REVERT: E 411 GLU cc_start: 0.7821 (mp0) cc_final: 0.7524 (mp0) REVERT: E 413 ASP cc_start: 0.6731 (t0) cc_final: 0.6209 (t0) REVERT: E 416 GLN cc_start: 0.8470 (pt0) cc_final: 0.8036 (pt0) REVERT: E 420 PHE cc_start: 0.8048 (t80) cc_final: 0.7691 (t80) REVERT: E 442 ILE cc_start: 0.8388 (mm) cc_final: 0.8151 (mm) REVERT: E 444 TYR cc_start: 0.8105 (p90) cc_final: 0.7624 (p90) REVERT: E 472 LYS cc_start: 0.8272 (tttt) cc_final: 0.7928 (tttt) REVERT: E 473 GLU cc_start: 0.7432 (mm-30) cc_final: 0.6718 (mm-30) REVERT: E 491 GLN cc_start: 0.8344 (mm110) cc_final: 0.8007 (mm110) REVERT: E 501 LYS cc_start: 0.7940 (tttt) cc_final: 0.7723 (tttt) REVERT: E 510 TYR cc_start: 0.8699 (t80) cc_final: 0.8354 (t80) REVERT: E 511 ASP cc_start: 0.7780 (m-30) cc_final: 0.7483 (m-30) REVERT: E 518 MET cc_start: 0.7611 (ptp) cc_final: 0.7368 (ptp) REVERT: E 524 TYR cc_start: 0.8468 (p90) cc_final: 0.7279 (p90) REVERT: E 530 LYS cc_start: 0.8173 (ttpp) cc_final: 0.7844 (ttpp) REVERT: E 538 LYS cc_start: 0.8014 (ttmm) cc_final: 0.7745 (ttmm) REVERT: E 546 ASN cc_start: 0.8604 (p0) cc_final: 0.8224 (p0) REVERT: E 559 PHE cc_start: 0.8645 (m-80) cc_final: 0.8355 (m-80) REVERT: E 569 MET cc_start: 0.7257 (mmm) cc_final: 0.7035 (mmm) REVERT: E 575 LYS cc_start: 0.8292 (mmtm) cc_final: 0.8032 (mmtm) REVERT: E 582 LYS cc_start: 0.3686 (tttt) cc_final: 0.2566 (ttmt) REVERT: F 54 LEU cc_start: 0.8255 (mm) cc_final: 0.7842 (mt) REVERT: F 79 TYR cc_start: 0.7880 (m-80) cc_final: 0.7672 (m-80) REVERT: F 81 ARG cc_start: 0.5749 (ptp-170) cc_final: 0.4291 (ptp-170) REVERT: F 109 TRP cc_start: 0.8250 (m100) cc_final: 0.7821 (m100) REVERT: F 120 TRP cc_start: 0.8762 (m100) cc_final: 0.8559 (m100) REVERT: F 125 ASP cc_start: 0.7335 (m-30) cc_final: 0.7076 (m-30) REVERT: F 129 ILE cc_start: 0.9045 (mt) cc_final: 0.7795 (tp) REVERT: F 133 MET cc_start: 0.7641 (mpp) cc_final: 0.7196 (mpp) REVERT: F 135 GLU cc_start: 0.7321 (mt-10) cc_final: 0.7063 (mt-10) REVERT: F 145 ILE cc_start: 0.8825 (mt) cc_final: 0.8557 (mt) REVERT: F 166 ASN cc_start: 0.8332 (t0) cc_final: 0.8066 (t0) REVERT: F 178 ASP cc_start: 0.6800 (t0) cc_final: 0.6518 (t0) REVERT: F 191 ARG cc_start: 0.7818 (mtt-85) cc_final: 0.7288 (mmt90) REVERT: F 192 SER cc_start: 0.7895 (t) cc_final: 0.7694 (t) REVERT: F 201 LYS cc_start: 0.8327 (mtpt) cc_final: 0.8052 (mtpt) REVERT: F 210 TYR cc_start: 0.8080 (p90) cc_final: 0.7683 (p90) REVERT: F 213 GLN cc_start: 0.8192 (tm-30) cc_final: 0.7466 (tm-30) REVERT: F 219 ILE cc_start: 0.8868 (mm) cc_final: 0.8658 (mm) REVERT: F 232 ILE cc_start: 0.8869 (pt) cc_final: 0.8489 (mm) REVERT: F 236 THR cc_start: 0.8414 (p) cc_final: 0.7896 (p) REVERT: F 240 ASP cc_start: 0.7843 (m-30) cc_final: 0.7494 (m-30) REVERT: F 249 SER cc_start: 0.7853 (t) cc_final: 0.7337 (t) REVERT: F 265 THR cc_start: 0.8108 (m) cc_final: 0.7843 (p) REVERT: F 271 LYS cc_start: 0.8264 (mtpp) cc_final: 0.8020 (mtpp) REVERT: F 303 PHE cc_start: 0.8302 (m-80) cc_final: 0.8027 (m-10) REVERT: F 319 MET cc_start: 0.7028 (ptm) cc_final: 0.6742 (ptm) REVERT: F 321 ASN cc_start: 0.7756 (p0) cc_final: 0.7536 (p0) REVERT: F 335 GLU cc_start: 0.7260 (tt0) cc_final: 0.6912 (tt0) REVERT: F 350 GLN cc_start: 0.7684 (mt0) cc_final: 0.7140 (mt0) REVERT: F 354 LYS cc_start: 0.8429 (tppp) cc_final: 0.8017 (tppp) REVERT: F 380 PHE cc_start: 0.8130 (p90) cc_final: 0.7433 (p90) REVERT: F 382 ARG cc_start: 0.7602 (ptt180) cc_final: 0.7169 (mtm180) REVERT: F 393 GLU cc_start: 0.8019 (pt0) cc_final: 0.7694 (pt0) REVERT: F 398 PHE cc_start: 0.8771 (p90) cc_final: 0.8312 (p90) REVERT: F 411 GLU cc_start: 0.7915 (mp0) cc_final: 0.7469 (mp0) REVERT: F 416 GLN cc_start: 0.8381 (pt0) cc_final: 0.8176 (pt0) REVERT: F 428 ASN cc_start: 0.8326 (m-40) cc_final: 0.8032 (m110) REVERT: F 431 LEU cc_start: 0.8432 (mt) cc_final: 0.7989 (mt) REVERT: F 448 PHE cc_start: 0.7973 (t80) cc_final: 0.7280 (t80) REVERT: F 451 TYR cc_start: 0.8837 (t80) cc_final: 0.8620 (t80) REVERT: F 473 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7228 (mm-30) REVERT: F 479 LYS cc_start: 0.8616 (mttm) cc_final: 0.8008 (mttm) REVERT: F 511 ASP cc_start: 0.7497 (m-30) cc_final: 0.7190 (m-30) REVERT: F 536 LYS cc_start: 0.7892 (mtpp) cc_final: 0.7377 (mtpp) REVERT: F 560 ASN cc_start: 0.8167 (m-40) cc_final: 0.7905 (m110) REVERT: F 562 VAL cc_start: 0.8488 (m) cc_final: 0.8276 (p) REVERT: F 577 GLN cc_start: 0.7790 (mt0) cc_final: 0.7544 (mt0) REVERT: F 582 LYS cc_start: 0.8558 (ptmt) cc_final: 0.8217 (ptmt) REVERT: F 583 LEU cc_start: 0.8870 (tt) cc_final: 0.8581 (tp) REVERT: C 45 PHE cc_start: 0.8421 (t80) cc_final: 0.8020 (t80) REVERT: C 48 GLN cc_start: 0.7640 (mt0) cc_final: 0.7232 (mt0) REVERT: C 50 GLU cc_start: 0.7385 (mt-10) cc_final: 0.7121 (mt-10) REVERT: C 52 LYS cc_start: 0.8623 (tttm) cc_final: 0.8380 (tttm) REVERT: C 60 GLU cc_start: 0.7576 (tt0) cc_final: 0.7247 (tt0) REVERT: C 65 SER cc_start: 0.8232 (p) cc_final: 0.7703 (p) REVERT: C 67 ARG cc_start: 0.7727 (mmt-90) cc_final: 0.7426 (mmt90) REVERT: C 75 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7655 (mt-10) REVERT: C 80 ARG cc_start: 0.7315 (mtm-85) cc_final: 0.7092 (ptm160) REVERT: C 83 VAL cc_start: 0.8523 (t) cc_final: 0.8288 (p) REVERT: C 87 MET cc_start: 0.7769 (ttp) cc_final: 0.7553 (ttp) REVERT: C 95 ASN cc_start: 0.8267 (m-40) cc_final: 0.7544 (m-40) REVERT: C 111 LEU cc_start: 0.8801 (tp) cc_final: 0.8597 (tp) REVERT: C 113 ASP cc_start: 0.7450 (t0) cc_final: 0.6835 (t0) REVERT: C 129 ILE cc_start: 0.8126 (mt) cc_final: 0.7756 (mt) REVERT: C 141 PHE cc_start: 0.8306 (t80) cc_final: 0.8021 (t80) REVERT: C 142 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6858 (mp0) REVERT: C 143 GLN cc_start: 0.7762 (mt0) cc_final: 0.7051 (mt0) REVERT: C 144 GLU cc_start: 0.7444 (mt-10) cc_final: 0.6772 (mt-10) REVERT: C 151 LYS cc_start: 0.8038 (mttm) cc_final: 0.7596 (mttm) REVERT: C 165 TYR cc_start: 0.8337 (m-80) cc_final: 0.7982 (m-10) REVERT: C 174 MET cc_start: 0.7223 (mtp) cc_final: 0.6684 (mtp) REVERT: C 183 MET cc_start: 0.7739 (mmm) cc_final: 0.7412 (mmm) REVERT: C 190 MET cc_start: 0.7674 (tpp) cc_final: 0.7096 (tpp) REVERT: C 201 LYS cc_start: 0.8570 (mtpt) cc_final: 0.8156 (mtpt) REVERT: C 215 ASP cc_start: 0.6897 (m-30) cc_final: 0.6267 (m-30) REVERT: C 237 ASP cc_start: 0.7330 (t0) cc_final: 0.6971 (t0) REVERT: C 244 TYR cc_start: 0.7879 (m-80) cc_final: 0.7495 (m-80) REVERT: C 268 PHE cc_start: 0.8014 (m-80) cc_final: 0.7793 (m-80) REVERT: C 380 PHE cc_start: 0.8071 (p90) cc_final: 0.5589 (p90) REVERT: C 393 GLU cc_start: 0.7061 (pt0) cc_final: 0.6815 (pt0) REVERT: C 396 GLU cc_start: 0.7615 (tt0) cc_final: 0.7035 (tt0) REVERT: C 472 LYS cc_start: 0.5136 (OUTLIER) cc_final: 0.3804 (pptt) REVERT: C 488 PHE cc_start: 0.8359 (m-80) cc_final: 0.7854 (m-80) REVERT: C 498 LEU cc_start: 0.8630 (tp) cc_final: 0.8367 (tp) REVERT: C 501 LYS cc_start: 0.8499 (ttpt) cc_final: 0.7909 (ttpt) REVERT: C 508 ASN cc_start: 0.8120 (t0) cc_final: 0.7897 (t0) REVERT: C 511 ASP cc_start: 0.8087 (t0) cc_final: 0.7773 (t0) REVERT: C 520 ARG cc_start: 0.8292 (mtm-85) cc_final: 0.8008 (mtm-85) REVERT: C 569 MET cc_start: 0.7310 (mmm) cc_final: 0.6815 (tmm) REVERT: C 570 LYS cc_start: 0.8353 (ptpt) cc_final: 0.6947 (ptpt) REVERT: D 47 ASN cc_start: 0.7836 (m-40) cc_final: 0.7562 (m-40) REVERT: D 49 THR cc_start: 0.8211 (p) cc_final: 0.7810 (p) REVERT: D 51 PHE cc_start: 0.8239 (m-80) cc_final: 0.8012 (m-80) REVERT: D 52 LYS cc_start: 0.8423 (ttmm) cc_final: 0.8219 (ttmm) REVERT: D 60 GLU cc_start: 0.7352 (tt0) cc_final: 0.6862 (tt0) REVERT: D 71 LEU cc_start: 0.8404 (tp) cc_final: 0.8168 (tp) REVERT: D 75 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7272 (mt-10) REVERT: D 81 ARG cc_start: 0.7898 (tmm-80) cc_final: 0.7645 (tmm-80) REVERT: D 98 LEU cc_start: 0.8193 (mm) cc_final: 0.7949 (mm) REVERT: D 107 THR cc_start: 0.8401 (m) cc_final: 0.8085 (p) REVERT: D 129 ILE cc_start: 0.8443 (mt) cc_final: 0.7911 (mt) REVERT: D 134 SER cc_start: 0.8409 (p) cc_final: 0.8150 (p) REVERT: D 138 LEU cc_start: 0.8395 (tp) cc_final: 0.8096 (tp) REVERT: D 142 GLU cc_start: 0.7732 (pt0) cc_final: 0.7285 (pt0) REVERT: D 144 GLU cc_start: 0.7270 (pm20) cc_final: 0.6597 (pm20) REVERT: D 153 VAL cc_start: 0.8903 (t) cc_final: 0.8627 (t) REVERT: D 165 TYR cc_start: 0.8015 (m-80) cc_final: 0.7689 (m-80) REVERT: D 166 ASN cc_start: 0.7522 (m-40) cc_final: 0.7303 (m-40) REVERT: D 174 MET cc_start: 0.7702 (mtp) cc_final: 0.7238 (mtp) REVERT: D 178 ASP cc_start: 0.6290 (t0) cc_final: 0.5979 (t0) REVERT: D 180 ASN cc_start: 0.7907 (t0) cc_final: 0.7681 (t0) REVERT: D 193 GLU cc_start: 0.7176 (tp30) cc_final: 0.6753 (tp30) REVERT: D 210 TYR cc_start: 0.7945 (p90) cc_final: 0.7641 (p90) REVERT: D 241 VAL cc_start: 0.8218 (t) cc_final: 0.7903 (p) REVERT: D 242 GLN cc_start: 0.8018 (tt0) cc_final: 0.7449 (tt0) REVERT: D 255 LEU cc_start: 0.7918 (mt) cc_final: 0.7075 (mt) REVERT: D 256 ARG cc_start: 0.7544 (ttt180) cc_final: 0.7283 (ttt180) REVERT: D 259 ASP cc_start: 0.6433 (m-30) cc_final: 0.5993 (m-30) REVERT: D 266 PHE cc_start: 0.7434 (t80) cc_final: 0.7050 (t80) REVERT: D 269 ASP cc_start: 0.7000 (p0) cc_final: 0.6744 (p0) REVERT: D 271 LYS cc_start: 0.8159 (mtpp) cc_final: 0.7921 (mtpp) REVERT: D 377 ARG cc_start: 0.8237 (ttt90) cc_final: 0.7113 (ttt90) REVERT: D 380 PHE cc_start: 0.8094 (p90) cc_final: 0.7885 (p90) REVERT: D 382 ARG cc_start: 0.7808 (mtm-85) cc_final: 0.7373 (mtm-85) REVERT: D 383 GLN cc_start: 0.8221 (mt0) cc_final: 0.7993 (mt0) REVERT: D 387 LYS cc_start: 0.8660 (ttmt) cc_final: 0.8413 (ttmt) REVERT: D 396 GLU cc_start: 0.7896 (tt0) cc_final: 0.7223 (tt0) REVERT: D 397 ARG cc_start: 0.7374 (mtt180) cc_final: 0.6575 (mtm-85) REVERT: D 470 TRP cc_start: 0.8232 (p90) cc_final: 0.8004 (p90) REVERT: D 471 ASP cc_start: 0.6629 (t0) cc_final: 0.6416 (t0) REVERT: D 501 LYS cc_start: 0.7846 (ttpt) cc_final: 0.7525 (ttpp) REVERT: D 511 ASP cc_start: 0.7786 (m-30) cc_final: 0.7555 (m-30) REVERT: D 519 SER cc_start: 0.7638 (p) cc_final: 0.7432 (p) REVERT: D 520 ARG cc_start: 0.8392 (mpp80) cc_final: 0.7900 (mpp80) REVERT: D 526 ASP cc_start: 0.7142 (m-30) cc_final: 0.6844 (m-30) REVERT: D 535 PHE cc_start: 0.8583 (m-80) cc_final: 0.7755 (m-80) REVERT: D 536 LYS cc_start: 0.8067 (ttpp) cc_final: 0.7721 (ttpp) REVERT: D 569 MET cc_start: 0.7020 (mmm) cc_final: 0.6770 (mmm) REVERT: D 574 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6629 (mm-30) REVERT: I 44 THR cc_start: 0.8502 (p) cc_final: 0.8280 (p) REVERT: I 48 GLN cc_start: 0.8045 (mt0) cc_final: 0.7705 (mt0) REVERT: I 59 VAL cc_start: 0.8566 (p) cc_final: 0.8346 (p) REVERT: I 60 GLU cc_start: 0.7543 (tt0) cc_final: 0.7295 (tt0) REVERT: I 67 ARG cc_start: 0.7917 (mmt-90) cc_final: 0.7660 (mmt-90) REVERT: I 73 MET cc_start: 0.7598 (ptt) cc_final: 0.7390 (ptt) REVERT: I 80 ARG cc_start: 0.5933 (mtp85) cc_final: 0.5624 (ttm-80) REVERT: I 89 LYS cc_start: 0.8518 (tppt) cc_final: 0.8180 (tppt) REVERT: I 98 LEU cc_start: 0.7948 (mm) cc_final: 0.7714 (mm) REVERT: I 100 ASP cc_start: 0.7440 (m-30) cc_final: 0.7190 (m-30) REVERT: I 115 ASN cc_start: 0.8122 (t0) cc_final: 0.7791 (t0) REVERT: I 122 ASN cc_start: 0.8043 (p0) cc_final: 0.7269 (p0) REVERT: I 133 MET cc_start: 0.8019 (mmt) cc_final: 0.7747 (mmt) REVERT: I 135 GLU cc_start: 0.6442 (mp0) cc_final: 0.6143 (mp0) REVERT: I 144 GLU cc_start: 0.7938 (pt0) cc_final: 0.7623 (pt0) REVERT: I 146 PHE cc_start: 0.8106 (p90) cc_final: 0.7764 (p90) REVERT: I 165 TYR cc_start: 0.8149 (m-80) cc_final: 0.7790 (m-10) REVERT: I 177 LEU cc_start: 0.8430 (tp) cc_final: 0.8132 (tp) REVERT: I 192 SER cc_start: 0.8202 (t) cc_final: 0.7974 (t) REVERT: I 201 LYS cc_start: 0.8849 (mtpt) cc_final: 0.8514 (mtpt) REVERT: I 211 TYR cc_start: 0.4597 (m-10) cc_final: 0.3422 (m-80) REVERT: I 216 ARG cc_start: 0.7243 (tmt-80) cc_final: 0.6676 (tmt-80) REVERT: I 244 TYR cc_start: 0.8351 (m-80) cc_final: 0.8144 (m-80) REVERT: I 260 GLU cc_start: 0.6773 (tt0) cc_final: 0.6571 (tt0) REVERT: I 302 ASN cc_start: 0.8125 (m-40) cc_final: 0.7743 (m110) REVERT: I 310 GLN cc_start: 0.8016 (mt0) cc_final: 0.7721 (mt0) REVERT: I 312 LYS cc_start: 0.8315 (mtmm) cc_final: 0.7839 (mtmm) REVERT: I 319 MET cc_start: 0.7128 (mtp) cc_final: 0.6862 (mtp) REVERT: I 325 ILE cc_start: 0.8512 (mm) cc_final: 0.8191 (mm) REVERT: I 327 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7573 (mm-30) REVERT: I 338 TYR cc_start: 0.8380 (p90) cc_final: 0.8146 (p90) REVERT: I 377 ARG cc_start: 0.8468 (ttt90) cc_final: 0.8192 (ttt90) REVERT: I 382 ARG cc_start: 0.8087 (mtm-85) cc_final: 0.7796 (mtm-85) REVERT: I 396 GLU cc_start: 0.7422 (tt0) cc_final: 0.6918 (tt0) REVERT: I 397 ARG cc_start: 0.5658 (mtp180) cc_final: 0.5118 (mtp180) REVERT: I 414 TRP cc_start: 0.7821 (p-90) cc_final: 0.6986 (p-90) REVERT: I 415 ILE cc_start: 0.8280 (mt) cc_final: 0.7825 (mt) REVERT: I 427 ASP cc_start: 0.7661 (t0) cc_final: 0.7398 (t0) REVERT: I 431 LEU cc_start: 0.8616 (mp) cc_final: 0.8292 (mp) REVERT: I 436 ILE cc_start: 0.8600 (mm) cc_final: 0.8357 (mm) REVERT: I 464 TYR cc_start: 0.7971 (t80) cc_final: 0.7760 (t80) REVERT: I 472 LYS cc_start: 0.8122 (tttt) cc_final: 0.7888 (tttt) REVERT: I 479 LYS cc_start: 0.8327 (mttm) cc_final: 0.8104 (mttm) REVERT: I 491 GLN cc_start: 0.7603 (mm110) cc_final: 0.7279 (mm110) REVERT: I 501 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7422 (ttpp) REVERT: I 526 ASP cc_start: 0.7291 (m-30) cc_final: 0.7035 (m-30) REVERT: I 529 TRP cc_start: 0.7921 (t60) cc_final: 0.7678 (t60) REVERT: I 532 LYS cc_start: 0.8167 (ttmm) cc_final: 0.7726 (ttmm) REVERT: I 536 LYS cc_start: 0.8030 (tttm) cc_final: 0.7703 (mtpp) REVERT: I 538 LYS cc_start: 0.8198 (tttp) cc_final: 0.7769 (tttp) REVERT: I 549 GLN cc_start: 0.7717 (tt0) cc_final: 0.7230 (tt0) REVERT: I 554 ASN cc_start: 0.7767 (p0) cc_final: 0.7550 (p0) REVERT: I 559 PHE cc_start: 0.8744 (m-80) cc_final: 0.8529 (m-10) REVERT: I 570 LYS cc_start: 0.8286 (ptpt) cc_final: 0.7782 (ptpt) REVERT: I 574 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7497 (mm-30) REVERT: I 582 LYS cc_start: 0.8229 (pttm) cc_final: 0.7968 (pttm) REVERT: B 45 PHE cc_start: 0.8465 (t80) cc_final: 0.7976 (t80) REVERT: B 47 ASN cc_start: 0.8031 (m-40) cc_final: 0.7287 (t0) REVERT: B 52 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8033 (ttmm) REVERT: B 67 ARG cc_start: 0.7655 (mmt-90) cc_final: 0.7062 (mmt-90) REVERT: B 71 LEU cc_start: 0.7923 (tt) cc_final: 0.7447 (tt) REVERT: B 72 ASN cc_start: 0.7914 (m110) cc_final: 0.7712 (m-40) REVERT: B 80 ARG cc_start: 0.7847 (mtp85) cc_final: 0.7589 (mtm-85) REVERT: B 113 ASP cc_start: 0.7212 (t0) cc_final: 0.6684 (t0) REVERT: B 125 ASP cc_start: 0.7455 (m-30) cc_final: 0.7170 (m-30) REVERT: B 127 GLN cc_start: 0.7742 (tt0) cc_final: 0.7283 (tt0) REVERT: B 131 ASN cc_start: 0.7739 (m-40) cc_final: 0.7265 (m110) REVERT: B 142 GLU cc_start: 0.7652 (pt0) cc_final: 0.7343 (pt0) REVERT: B 144 GLU cc_start: 0.7621 (pm20) cc_final: 0.6796 (pm20) REVERT: B 145 ILE cc_start: 0.8693 (mm) cc_final: 0.8403 (mm) REVERT: B 150 LEU cc_start: 0.8527 (mp) cc_final: 0.8236 (mp) REVERT: B 163 LYS cc_start: 0.8588 (mttt) cc_final: 0.8384 (mttt) REVERT: B 193 GLU cc_start: 0.7391 (mt-10) cc_final: 0.7148 (mt-10) REVERT: B 201 LYS cc_start: 0.8496 (mtpt) cc_final: 0.8064 (mtpt) REVERT: B 213 GLN cc_start: 0.8015 (tm-30) cc_final: 0.7170 (tm-30) REVERT: B 234 HIS cc_start: 0.8253 (m-70) cc_final: 0.7772 (m170) REVERT: B 237 ASP cc_start: 0.8425 (t0) cc_final: 0.7990 (t70) REVERT: B 277 HIS cc_start: 0.8146 (p90) cc_final: 0.7698 (p-80) REVERT: B 279 TRP cc_start: 0.8735 (p-90) cc_final: 0.8100 (p-90) REVERT: B 319 MET cc_start: 0.2463 (mmt) cc_final: 0.2175 (mmt) REVERT: B 353 PHE cc_start: 0.7913 (p90) cc_final: 0.7680 (p90) REVERT: B 354 LYS cc_start: 0.8789 (tttm) cc_final: 0.8485 (tttm) REVERT: B 386 GLN cc_start: 0.7591 (tt0) cc_final: 0.7311 (tt0) REVERT: B 387 LYS cc_start: 0.8572 (ttpt) cc_final: 0.8006 (ttpt) REVERT: B 396 GLU cc_start: 0.8098 (tp30) cc_final: 0.7420 (tp30) REVERT: B 397 ARG cc_start: 0.8683 (ptp90) cc_final: 0.8316 (ptp90) REVERT: B 409 TYR cc_start: 0.8104 (t80) cc_final: 0.7403 (t80) REVERT: B 411 GLU cc_start: 0.7687 (mp0) cc_final: 0.7429 (mp0) REVERT: B 417 ASN cc_start: 0.7883 (t0) cc_final: 0.7431 (t0) REVERT: B 459 ASN cc_start: 0.8069 (t0) cc_final: 0.7687 (t0) REVERT: B 495 PRO cc_start: 0.8681 (Cg_exo) cc_final: 0.8471 (Cg_endo) REVERT: B 510 TYR cc_start: 0.8095 (t80) cc_final: 0.7573 (t80) REVERT: B 524 TYR cc_start: 0.8465 (p90) cc_final: 0.8223 (p90) REVERT: B 530 LYS cc_start: 0.8289 (ptmt) cc_final: 0.7429 (ptmm) REVERT: B 535 PHE cc_start: 0.8462 (m-80) cc_final: 0.8108 (m-10) REVERT: B 550 GLN cc_start: 0.8417 (mm-40) cc_final: 0.7774 (mm-40) REVERT: B 570 LYS cc_start: 0.7989 (ptpt) cc_final: 0.7269 (ptpt) REVERT: B 574 GLU cc_start: 0.7089 (mm-30) cc_final: 0.6575 (mm-30) REVERT: B 577 GLN cc_start: 0.7611 (mt0) cc_final: 0.7360 (mt0) outliers start: 23 outliers final: 5 residues processed: 1803 average time/residue: 0.4742 time to fit residues: 1330.3043 Evaluate side-chains 1662 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1650 time to evaluate : 3.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 384 HIS Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain C residue 472 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain B residue 476 THR Chi-restraints excluded: chain B residue 558 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 349 optimal weight: 20.0000 chunk 313 optimal weight: 0.3980 chunk 174 optimal weight: 5.9990 chunk 107 optimal weight: 9.9990 chunk 211 optimal weight: 4.9990 chunk 167 optimal weight: 0.8980 chunk 324 optimal weight: 10.0000 chunk 125 optimal weight: 8.9990 chunk 197 optimal weight: 10.0000 chunk 241 optimal weight: 9.9990 chunk 375 optimal weight: 10.0000 overall best weight: 4.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 234 HIS G 253 HIS G 403 HIS G 404 GLN G 458 ASN G 466 ASN G 468 GLN ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 234 HIS A 242 GLN A 491 GLN ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 421 ASN E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN F 280 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 384 HIS F 386 GLN F 419 ASN ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 HIS D 47 ASN D 70 HIS D 127 GLN D 143 GLN D 386 GLN I 127 GLN I 234 HIS I 446 ASN ** I 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 549 GLN B 93 ASN B 166 ASN ** B 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS B 282 ASN B 383 GLN B 416 GLN B 428 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7245 moved from start: 0.1819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 33700 Z= 0.355 Angle : 0.626 6.931 46093 Z= 0.324 Chirality : 0.047 0.212 5018 Planarity : 0.005 0.068 6057 Dihedral : 6.641 68.124 4504 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.43 % Favored : 96.57 % Rotamer: Outliers : 3.41 % Allowed : 13.93 % Favored : 82.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % 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: -0.75 (0.13), residues: 3911 helix: -0.54 (0.39), residues: 129 sheet: -0.39 (0.16), residues: 1008 loop : -0.52 (0.11), residues: 2774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP G 545 HIS 0.011 0.001 HIS G 234 PHE 0.028 0.002 PHE D 353 TYR 0.036 0.002 TYR G 211 ARG 0.015 0.001 ARG G 408 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1674 time to evaluate : 3.549 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: G 52 LYS cc_start: 0.8478 (ttmm) cc_final: 0.8050 (ttmm) REVERT: G 60 GLU cc_start: 0.7718 (tt0) cc_final: 0.7226 (tt0) REVERT: G 71 LEU cc_start: 0.8272 (tp) cc_final: 0.7964 (tp) REVERT: G 79 TYR cc_start: 0.8538 (m-80) cc_final: 0.8324 (m-10) REVERT: G 87 MET cc_start: 0.7781 (tpp) cc_final: 0.7469 (tpp) REVERT: G 95 ASN cc_start: 0.7802 (m-40) cc_final: 0.7270 (m110) REVERT: G 101 ILE cc_start: 0.8307 (mt) cc_final: 0.7836 (mt) REVERT: G 142 GLU cc_start: 0.7815 (pt0) cc_final: 0.7500 (pt0) REVERT: G 144 GLU cc_start: 0.7307 (pm20) cc_final: 0.6975 (pm20) REVERT: G 150 LEU cc_start: 0.8449 (mp) cc_final: 0.8167 (mp) REVERT: G 173 LEU cc_start: 0.8570 (tp) cc_final: 0.8339 (tp) REVERT: G 174 MET cc_start: 0.7791 (mtp) cc_final: 0.7478 (mtp) REVERT: G 207 PRO cc_start: 0.8787 (Cg_exo) cc_final: 0.8438 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7762 (t0) cc_final: 0.7379 (t0) REVERT: G 241 VAL cc_start: 0.8503 (m) cc_final: 0.8278 (p) REVERT: G 244 TYR cc_start: 0.7765 (m-80) cc_final: 0.7446 (m-80) REVERT: G 248 ASN cc_start: 0.7927 (t0) cc_final: 0.7600 (t0) REVERT: G 259 ASP cc_start: 0.6760 (m-30) cc_final: 0.6425 (m-30) REVERT: G 303 PHE cc_start: 0.8789 (m-80) cc_final: 0.8396 (m-80) REVERT: G 319 MET cc_start: 0.7861 (mmm) cc_final: 0.7515 (mmm) REVERT: G 335 GLU cc_start: 0.7165 (tt0) cc_final: 0.6722 (tt0) REVERT: G 350 GLN cc_start: 0.7639 (mt0) cc_final: 0.6893 (mt0) REVERT: G 380 PHE cc_start: 0.7839 (p90) cc_final: 0.7352 (p90) REVERT: G 382 ARG cc_start: 0.6162 (mtp180) cc_final: 0.5908 (mtp180) REVERT: G 396 GLU cc_start: 0.7483 (tt0) cc_final: 0.7070 (tt0) REVERT: G 409 TYR cc_start: 0.8213 (t80) cc_final: 0.7925 (t80) REVERT: G 417 ASN cc_start: 0.8359 (t0) cc_final: 0.8059 (t0) REVERT: G 473 GLU cc_start: 0.7571 (tt0) cc_final: 0.7102 (tt0) REVERT: G 475 ASP cc_start: 0.8384 (t0) cc_final: 0.7635 (t0) REVERT: G 497 GLN cc_start: 0.7690 (mt0) cc_final: 0.7421 (mt0) REVERT: G 511 ASP cc_start: 0.8331 (t0) cc_final: 0.8118 (t0) REVERT: G 530 LYS cc_start: 0.8061 (tmmt) cc_final: 0.7492 (ttmt) REVERT: G 532 LYS cc_start: 0.8139 (tttp) cc_final: 0.7838 (tttp) REVERT: G 538 LYS cc_start: 0.7982 (tttp) cc_final: 0.7629 (tttp) REVERT: G 569 MET cc_start: 0.7432 (tmm) cc_final: 0.7126 (tmm) REVERT: G 570 LYS cc_start: 0.8163 (ptpt) cc_final: 0.7916 (ptpt) REVERT: G 575 LYS cc_start: 0.7946 (mmtm) cc_final: 0.7359 (mmtm) REVERT: G 577 GLN cc_start: 0.8068 (mt0) cc_final: 0.7572 (mt0) REVERT: G 582 LYS cc_start: 0.8461 (pmtt) cc_final: 0.8115 (pmtt) REVERT: A 47 ASN cc_start: 0.7851 (t0) cc_final: 0.7546 (t0) REVERT: A 52 LYS cc_start: 0.8025 (ttmm) cc_final: 0.7646 (ttmm) REVERT: A 86 ASN cc_start: 0.8149 (p0) cc_final: 0.7926 (p0) REVERT: A 113 ASP cc_start: 0.7058 (t0) cc_final: 0.6781 (t0) REVERT: A 125 ASP cc_start: 0.7148 (m-30) cc_final: 0.6932 (m-30) REVERT: A 135 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7406 (mt-10) REVERT: A 143 GLN cc_start: 0.7940 (mt0) cc_final: 0.7531 (mt0) REVERT: A 144 GLU cc_start: 0.6988 (OUTLIER) cc_final: 0.6569 (pm20) REVERT: A 150 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8022 (mp) REVERT: A 151 LYS cc_start: 0.8050 (mtmm) cc_final: 0.7633 (mtmm) REVERT: A 180 ASN cc_start: 0.8457 (m110) cc_final: 0.8178 (m110) REVERT: A 183 MET cc_start: 0.7795 (mmm) cc_final: 0.7435 (mmm) REVERT: A 194 THR cc_start: 0.8581 (OUTLIER) cc_final: 0.8311 (p) REVERT: A 201 LYS cc_start: 0.8402 (mtpp) cc_final: 0.7973 (mtpp) REVERT: A 234 HIS cc_start: 0.7952 (m-70) cc_final: 0.7476 (m-70) REVERT: A 237 ASP cc_start: 0.7962 (t0) cc_final: 0.7329 (t0) REVERT: A 240 ASP cc_start: 0.7609 (m-30) cc_final: 0.7145 (m-30) REVERT: A 275 LEU cc_start: 0.8442 (mt) cc_final: 0.8157 (mp) REVERT: A 319 MET cc_start: 0.7897 (mtp) cc_final: 0.7250 (mtp) REVERT: A 332 ARG cc_start: 0.7964 (mmt180) cc_final: 0.7731 (mmt90) REVERT: A 335 GLU cc_start: 0.7320 (tt0) cc_final: 0.6844 (tt0) REVERT: A 345 PHE cc_start: 0.8189 (m-80) cc_final: 0.7714 (m-80) REVERT: A 346 GLU cc_start: 0.6691 (mt-10) cc_final: 0.5809 (mt-10) REVERT: A 353 PHE cc_start: 0.8440 (p90) cc_final: 0.8039 (p90) REVERT: A 384 HIS cc_start: 0.8091 (m90) cc_final: 0.7805 (m-70) REVERT: A 386 GLN cc_start: 0.8083 (tt0) cc_final: 0.7854 (tt0) REVERT: A 400 TYR cc_start: 0.8323 (t80) cc_final: 0.7908 (t80) REVERT: A 419 ASN cc_start: 0.8569 (m-40) cc_final: 0.8249 (m-40) REVERT: A 430 LEU cc_start: 0.8554 (tp) cc_final: 0.8267 (tp) REVERT: A 433 THR cc_start: 0.8463 (p) cc_final: 0.8106 (t) REVERT: A 458 ASN cc_start: 0.7786 (t0) cc_final: 0.7553 (t0) REVERT: A 473 GLU cc_start: 0.7337 (mm-30) cc_final: 0.6623 (mm-30) REVERT: A 510 TYR cc_start: 0.8176 (t80) cc_final: 0.7963 (t80) REVERT: A 519 SER cc_start: 0.8552 (t) cc_final: 0.8275 (t) REVERT: A 536 LYS cc_start: 0.7628 (ttpp) cc_final: 0.7351 (mtpp) REVERT: A 538 LYS cc_start: 0.8325 (ttmm) cc_final: 0.8007 (ttmm) REVERT: A 543 HIS cc_start: 0.7609 (m-70) cc_final: 0.7409 (m-70) REVERT: A 575 LYS cc_start: 0.8012 (mmtm) cc_final: 0.7554 (mmtm) REVERT: A 582 LYS cc_start: 0.8415 (mmmm) cc_final: 0.7912 (mmmm) REVERT: E 52 LYS cc_start: 0.8322 (ttmm) cc_final: 0.8031 (ttmm) REVERT: E 65 SER cc_start: 0.8410 (t) cc_final: 0.8196 (t) REVERT: E 67 ARG cc_start: 0.7688 (mmt-90) cc_final: 0.7482 (mmt90) REVERT: E 73 MET cc_start: 0.7766 (ptt) cc_final: 0.7492 (ptt) REVERT: E 75 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7348 (mm-30) REVERT: E 100 ASP cc_start: 0.7482 (t0) cc_final: 0.6998 (t0) REVERT: E 131 ASN cc_start: 0.8222 (m-40) cc_final: 0.7824 (m-40) REVERT: E 142 GLU cc_start: 0.7519 (pt0) cc_final: 0.6891 (pt0) REVERT: E 144 GLU cc_start: 0.7719 (pt0) cc_final: 0.7266 (pt0) REVERT: E 150 LEU cc_start: 0.8333 (OUTLIER) cc_final: 0.8082 (mp) REVERT: E 178 ASP cc_start: 0.6899 (t0) cc_final: 0.6508 (t0) REVERT: E 191 ARG cc_start: 0.4580 (mtt180) cc_final: 0.2360 (mmt90) REVERT: E 198 TYR cc_start: 0.8415 (m-80) cc_final: 0.8031 (m-80) REVERT: E 201 LYS cc_start: 0.8688 (mtpp) cc_final: 0.8351 (mtpp) REVERT: E 211 TYR cc_start: 0.5480 (m-80) cc_final: 0.4403 (m-80) REVERT: E 213 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7554 (tm-30) REVERT: E 214 TRP cc_start: 0.8658 (p90) cc_final: 0.7774 (p90) REVERT: E 240 ASP cc_start: 0.7415 (m-30) cc_final: 0.7194 (m-30) REVERT: E 256 ARG cc_start: 0.8091 (mmm-85) cc_final: 0.7456 (mmm-85) REVERT: E 259 ASP cc_start: 0.6615 (m-30) cc_final: 0.6026 (m-30) REVERT: E 314 ARG cc_start: 0.5420 (mtp180) cc_final: 0.2417 (tpt170) REVERT: E 316 VAL cc_start: 0.8217 (t) cc_final: 0.7886 (m) REVERT: E 321 ASN cc_start: 0.7908 (p0) cc_final: 0.7590 (p0) REVERT: E 346 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7265 (mp0) REVERT: E 380 PHE cc_start: 0.7768 (p90) cc_final: 0.6637 (p90) REVERT: E 387 LYS cc_start: 0.8621 (ttpt) cc_final: 0.8314 (ttpt) REVERT: E 396 GLU cc_start: 0.7388 (tt0) cc_final: 0.7038 (tt0) REVERT: E 411 GLU cc_start: 0.7923 (mp0) cc_final: 0.7664 (mp0) REVERT: E 413 ASP cc_start: 0.6665 (t0) cc_final: 0.6009 (t0) REVERT: E 416 GLN cc_start: 0.8441 (pt0) cc_final: 0.8044 (pt0) REVERT: E 420 PHE cc_start: 0.7990 (t80) cc_final: 0.7682 (t80) REVERT: E 444 TYR cc_start: 0.7977 (p90) cc_final: 0.7388 (p90) REVERT: E 451 TYR cc_start: 0.3570 (OUTLIER) cc_final: 0.0825 (t80) REVERT: E 473 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7014 (mm-30) REVERT: E 479 LYS cc_start: 0.8187 (mttm) cc_final: 0.7950 (mttm) REVERT: E 510 TYR cc_start: 0.8726 (t80) cc_final: 0.8470 (t80) REVERT: E 511 ASP cc_start: 0.7778 (m-30) cc_final: 0.7447 (m-30) REVERT: E 524 TYR cc_start: 0.8383 (p90) cc_final: 0.7413 (p90) REVERT: E 530 LYS cc_start: 0.8244 (ttpp) cc_final: 0.7977 (ttpp) REVERT: E 538 LYS cc_start: 0.8283 (ttmm) cc_final: 0.8065 (ttmm) REVERT: E 546 ASN cc_start: 0.8630 (p0) cc_final: 0.8334 (p0) REVERT: E 575 LYS cc_start: 0.8420 (mmtm) cc_final: 0.8135 (mmtm) REVERT: E 582 LYS cc_start: 0.3623 (tttt) cc_final: 0.2542 (tttt) REVERT: F 52 LYS cc_start: 0.8423 (ttpp) cc_final: 0.7995 (ttpp) REVERT: F 79 TYR cc_start: 0.8085 (m-80) cc_final: 0.7440 (m-80) REVERT: F 81 ARG cc_start: 0.5977 (ptp-170) cc_final: 0.4354 (ptp-170) REVERT: F 127 GLN cc_start: 0.7865 (tp40) cc_final: 0.7400 (tp-100) REVERT: F 129 ILE cc_start: 0.8993 (mt) cc_final: 0.7981 (mt) REVERT: F 132 THR cc_start: 0.7449 (p) cc_final: 0.7162 (p) REVERT: F 133 MET cc_start: 0.7454 (mpp) cc_final: 0.6889 (mpp) REVERT: F 135 GLU cc_start: 0.7358 (mt-10) cc_final: 0.7083 (mt-10) REVERT: F 145 ILE cc_start: 0.8800 (mt) cc_final: 0.8578 (mt) REVERT: F 166 ASN cc_start: 0.8432 (t0) cc_final: 0.8203 (t0) REVERT: F 186 THR cc_start: 0.8495 (p) cc_final: 0.8251 (p) REVERT: F 201 LYS cc_start: 0.8294 (mtpt) cc_final: 0.8030 (mtpt) REVERT: F 210 TYR cc_start: 0.8133 (p90) cc_final: 0.7762 (p90) REVERT: F 213 GLN cc_start: 0.8297 (tm-30) cc_final: 0.7376 (tm-30) REVERT: F 230 THR cc_start: 0.8520 (m) cc_final: 0.8120 (p) REVERT: F 232 ILE cc_start: 0.8914 (pt) cc_final: 0.8477 (mm) REVERT: F 236 THR cc_start: 0.8561 (p) cc_final: 0.7864 (m) REVERT: F 240 ASP cc_start: 0.7974 (m-30) cc_final: 0.7717 (m-30) REVERT: F 245 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.7849 (t) REVERT: F 246 ILE cc_start: 0.8842 (mm) cc_final: 0.8607 (mm) REVERT: F 254 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8136 (mm) REVERT: F 265 THR cc_start: 0.8270 (m) cc_final: 0.7876 (p) REVERT: F 271 LYS cc_start: 0.8282 (mtpp) cc_final: 0.8040 (mtpp) REVERT: F 281 THR cc_start: 0.8138 (p) cc_final: 0.7911 (p) REVERT: F 327 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7325 (mt-10) REVERT: F 335 GLU cc_start: 0.7182 (tt0) cc_final: 0.6882 (tt0) REVERT: F 350 GLN cc_start: 0.7959 (mt0) cc_final: 0.7181 (mt0) REVERT: F 354 LYS cc_start: 0.8416 (tppp) cc_final: 0.8140 (tppp) REVERT: F 380 PHE cc_start: 0.8131 (p90) cc_final: 0.7790 (p90) REVERT: F 393 GLU cc_start: 0.8071 (pt0) cc_final: 0.7824 (pt0) REVERT: F 396 GLU cc_start: 0.7541 (tt0) cc_final: 0.7188 (tt0) REVERT: F 403 HIS cc_start: 0.8244 (m-70) cc_final: 0.7976 (m-70) REVERT: F 411 GLU cc_start: 0.7968 (mp0) cc_final: 0.7502 (mp0) REVERT: F 419 ASN cc_start: 0.8060 (m-40) cc_final: 0.7657 (m-40) REVERT: F 428 ASN cc_start: 0.8265 (m-40) cc_final: 0.7934 (m110) REVERT: F 431 LEU cc_start: 0.8286 (mt) cc_final: 0.7930 (mt) REVERT: F 448 PHE cc_start: 0.8023 (t80) cc_final: 0.7104 (t80) REVERT: F 470 TRP cc_start: 0.8066 (p90) cc_final: 0.7724 (p90) REVERT: F 473 GLU cc_start: 0.7368 (mm-30) cc_final: 0.6859 (mm-30) REVERT: F 479 LYS cc_start: 0.8596 (mttm) cc_final: 0.8286 (mttm) REVERT: F 491 GLN cc_start: 0.7778 (mm110) cc_final: 0.7417 (mm110) REVERT: F 501 LYS cc_start: 0.7925 (ttpt) cc_final: 0.6770 (ttpp) REVERT: F 511 ASP cc_start: 0.7446 (m-30) cc_final: 0.7232 (m-30) REVERT: F 527 PHE cc_start: 0.8490 (p90) cc_final: 0.8086 (p90) REVERT: F 536 LYS cc_start: 0.7844 (mtpp) cc_final: 0.7374 (mtpp) REVERT: F 550 GLN cc_start: 0.8014 (OUTLIER) cc_final: 0.7300 (mm110) REVERT: F 560 ASN cc_start: 0.8210 (m-40) cc_final: 0.7925 (m110) REVERT: F 562 VAL cc_start: 0.8523 (m) cc_final: 0.8223 (p) REVERT: F 582 LYS cc_start: 0.8698 (ptmt) cc_final: 0.8313 (ptmt) REVERT: F 583 LEU cc_start: 0.8991 (tt) cc_final: 0.8678 (tp) REVERT: C 45 PHE cc_start: 0.8395 (t80) cc_final: 0.7972 (t80) REVERT: C 48 GLN cc_start: 0.7698 (mt0) cc_final: 0.7467 (mt0) REVERT: C 50 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7118 (mt-10) REVERT: C 52 LYS cc_start: 0.8594 (tttm) cc_final: 0.8330 (tttm) REVERT: C 60 GLU cc_start: 0.7555 (tt0) cc_final: 0.7105 (tt0) REVERT: C 65 SER cc_start: 0.8225 (p) cc_final: 0.7840 (p) REVERT: C 75 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7572 (mt-10) REVERT: C 95 ASN cc_start: 0.8030 (m-40) cc_final: 0.7245 (m-40) REVERT: C 98 LEU cc_start: 0.8029 (mt) cc_final: 0.7812 (mt) REVERT: C 113 ASP cc_start: 0.7446 (t0) cc_final: 0.7210 (t0) REVERT: C 142 GLU cc_start: 0.7203 (mt-10) cc_final: 0.6677 (mp0) REVERT: C 143 GLN cc_start: 0.7820 (mt0) cc_final: 0.7604 (mt0) REVERT: C 144 GLU cc_start: 0.7325 (mt-10) cc_final: 0.6894 (mt-10) REVERT: C 151 LYS cc_start: 0.7978 (mttm) cc_final: 0.7523 (mttm) REVERT: C 154 SER cc_start: 0.8510 (t) cc_final: 0.8145 (p) REVERT: C 165 TYR cc_start: 0.8384 (m-80) cc_final: 0.7900 (m-80) REVERT: C 174 MET cc_start: 0.7233 (mtp) cc_final: 0.6830 (mtp) REVERT: C 183 MET cc_start: 0.7561 (mmm) cc_final: 0.7327 (mmm) REVERT: C 190 MET cc_start: 0.7822 (tpp) cc_final: 0.7235 (tpp) REVERT: C 201 LYS cc_start: 0.8604 (mtpt) cc_final: 0.8346 (mtpt) REVERT: C 215 ASP cc_start: 0.6846 (m-30) cc_final: 0.6259 (m-30) REVERT: C 222 HIS cc_start: 0.4292 (OUTLIER) cc_final: 0.2676 (p-80) REVERT: C 237 ASP cc_start: 0.7281 (t0) cc_final: 0.6860 (t0) REVERT: C 248 ASN cc_start: 0.8123 (m-40) cc_final: 0.7870 (m-40) REVERT: C 268 PHE cc_start: 0.8059 (m-80) cc_final: 0.7839 (m-10) REVERT: C 393 GLU cc_start: 0.7156 (pt0) cc_final: 0.6894 (pt0) REVERT: C 488 PHE cc_start: 0.8280 (m-80) cc_final: 0.7782 (m-80) REVERT: C 492 ASN cc_start: 0.7104 (t0) cc_final: 0.6795 (t0) REVERT: C 501 LYS cc_start: 0.8435 (ttpt) cc_final: 0.8096 (ttpt) REVERT: C 520 ARG cc_start: 0.8251 (mtm-85) cc_final: 0.7938 (mtm-85) REVERT: C 558 GLN cc_start: 0.8274 (pt0) cc_final: 0.8014 (pt0) REVERT: D 49 THR cc_start: 0.7865 (p) cc_final: 0.7442 (p) REVERT: D 51 PHE cc_start: 0.8300 (m-80) cc_final: 0.7989 (m-10) REVERT: D 52 LYS cc_start: 0.8537 (ttmm) cc_final: 0.8181 (ttmm) REVERT: D 60 GLU cc_start: 0.7383 (tt0) cc_final: 0.6921 (tt0) REVERT: D 62 THR cc_start: 0.7329 (p) cc_final: 0.7057 (t) REVERT: D 75 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7226 (mt-10) REVERT: D 89 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.8288 (ttmt) REVERT: D 98 LEU cc_start: 0.8141 (mm) cc_final: 0.7901 (mm) REVERT: D 125 ASP cc_start: 0.7089 (m-30) cc_final: 0.6698 (m-30) REVERT: D 129 ILE cc_start: 0.8516 (mt) cc_final: 0.8105 (mt) REVERT: D 133 MET cc_start: 0.7247 (mmt) cc_final: 0.6880 (mmt) REVERT: D 134 SER cc_start: 0.8264 (p) cc_final: 0.7953 (p) REVERT: D 142 GLU cc_start: 0.7793 (pt0) cc_final: 0.7259 (pt0) REVERT: D 143 GLN cc_start: 0.8051 (mt0) cc_final: 0.7585 (mt0) REVERT: D 163 LYS cc_start: 0.8313 (mttt) cc_final: 0.8075 (mttt) REVERT: D 166 ASN cc_start: 0.7514 (m-40) cc_final: 0.7235 (m-40) REVERT: D 174 MET cc_start: 0.7722 (mtp) cc_final: 0.7416 (mtp) REVERT: D 178 ASP cc_start: 0.6341 (t0) cc_final: 0.6025 (t0) REVERT: D 180 ASN cc_start: 0.7917 (t0) cc_final: 0.7593 (t0) REVERT: D 193 GLU cc_start: 0.7009 (tp30) cc_final: 0.6492 (tp30) REVERT: D 210 TYR cc_start: 0.8119 (p90) cc_final: 0.7897 (p90) REVERT: D 241 VAL cc_start: 0.7993 (t) cc_final: 0.7752 (p) REVERT: D 242 GLN cc_start: 0.7949 (tt0) cc_final: 0.7612 (tt0) REVERT: D 259 ASP cc_start: 0.6509 (m-30) cc_final: 0.5991 (m-30) REVERT: D 269 ASP cc_start: 0.7200 (p0) cc_final: 0.6874 (p0) REVERT: D 271 LYS cc_start: 0.8231 (mtpp) cc_final: 0.7918 (mtpp) REVERT: D 377 ARG cc_start: 0.8310 (ttt90) cc_final: 0.7140 (ttt90) REVERT: D 380 PHE cc_start: 0.7862 (p90) cc_final: 0.7309 (p90) REVERT: D 382 ARG cc_start: 0.7780 (mtm-85) cc_final: 0.7133 (mtm-85) REVERT: D 387 LYS cc_start: 0.8626 (ttmt) cc_final: 0.8380 (ttmt) REVERT: D 396 GLU cc_start: 0.7639 (tt0) cc_final: 0.7044 (tt0) REVERT: D 471 ASP cc_start: 0.6488 (t0) cc_final: 0.6288 (t0) REVERT: D 505 ASN cc_start: 0.7777 (t0) cc_final: 0.7247 (t0) REVERT: D 511 ASP cc_start: 0.7842 (m-30) cc_final: 0.7630 (m-30) REVERT: D 520 ARG cc_start: 0.8526 (mpp80) cc_final: 0.8007 (mpp80) REVERT: D 532 LYS cc_start: 0.8187 (tttt) cc_final: 0.7983 (tttt) REVERT: D 535 PHE cc_start: 0.8522 (m-80) cc_final: 0.8246 (m-80) REVERT: D 536 LYS cc_start: 0.8094 (ttpp) cc_final: 0.7785 (ttpp) REVERT: D 550 GLN cc_start: 0.7470 (mm-40) cc_final: 0.7089 (mm-40) REVERT: D 561 TYR cc_start: 0.8207 (m-80) cc_final: 0.7798 (m-10) REVERT: D 569 MET cc_start: 0.7003 (mmm) cc_final: 0.6698 (mmm) REVERT: D 570 LYS cc_start: 0.8338 (ptpt) cc_final: 0.7911 (ptpt) REVERT: D 574 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6388 (mm-30) REVERT: I 59 VAL cc_start: 0.8561 (p) cc_final: 0.8321 (p) REVERT: I 60 GLU cc_start: 0.7603 (tt0) cc_final: 0.7368 (tt0) REVERT: I 80 ARG cc_start: 0.6133 (mtp85) cc_final: 0.5714 (ttt90) REVERT: I 89 LYS cc_start: 0.8451 (tppt) cc_final: 0.8020 (tppt) REVERT: I 98 LEU cc_start: 0.7919 (mm) cc_final: 0.7679 (mm) REVERT: I 115 ASN cc_start: 0.8161 (t0) cc_final: 0.7841 (t0) REVERT: I 122 ASN cc_start: 0.8014 (p0) cc_final: 0.7634 (p0) REVERT: I 128 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8456 (tt) REVERT: I 133 MET cc_start: 0.7802 (mmt) cc_final: 0.7471 (mmt) REVERT: I 135 GLU cc_start: 0.6731 (mp0) cc_final: 0.6454 (mp0) REVERT: I 144 GLU cc_start: 0.7797 (pt0) cc_final: 0.7543 (pt0) REVERT: I 146 PHE cc_start: 0.8189 (p90) cc_final: 0.7905 (p90) REVERT: I 165 TYR cc_start: 0.8262 (m-80) cc_final: 0.8043 (m-10) REVERT: I 177 LEU cc_start: 0.8403 (tp) cc_final: 0.8119 (tp) REVERT: I 185 PHE cc_start: 0.8090 (t80) cc_final: 0.7565 (t80) REVERT: I 192 SER cc_start: 0.8172 (t) cc_final: 0.7948 (m) REVERT: I 198 TYR cc_start: 0.8035 (m-80) cc_final: 0.7714 (m-80) REVERT: I 201 LYS cc_start: 0.8792 (mtpt) cc_final: 0.8423 (mtpt) REVERT: I 209 ARG cc_start: 0.3155 (mtt180) cc_final: 0.2019 (ptm160) REVERT: I 246 ILE cc_start: 0.9065 (mm) cc_final: 0.8828 (mt) REVERT: I 260 GLU cc_start: 0.6811 (tt0) cc_final: 0.6596 (tt0) REVERT: I 283 ARG cc_start: 0.7860 (tpp80) cc_final: 0.7500 (tpp80) REVERT: I 302 ASN cc_start: 0.8143 (m-40) cc_final: 0.7924 (m-40) REVERT: I 310 GLN cc_start: 0.8182 (mt0) cc_final: 0.7688 (mt0) REVERT: I 312 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7727 (mtmm) REVERT: I 319 MET cc_start: 0.7233 (mtp) cc_final: 0.6863 (mtp) REVERT: I 327 GLU cc_start: 0.7747 (mm-30) cc_final: 0.7413 (mm-30) REVERT: I 377 ARG cc_start: 0.8417 (ttt90) cc_final: 0.8201 (ttt90) REVERT: I 378 TYR cc_start: 0.8436 (m-80) cc_final: 0.8217 (m-80) REVERT: I 396 GLU cc_start: 0.7383 (tt0) cc_final: 0.6967 (tt0) REVERT: I 414 TRP cc_start: 0.8325 (p-90) cc_final: 0.6511 (p-90) REVERT: I 436 ILE cc_start: 0.8514 (mm) cc_final: 0.8150 (mm) REVERT: I 463 VAL cc_start: 0.8533 (OUTLIER) cc_final: 0.8231 (m) REVERT: I 479 LYS cc_start: 0.8439 (mttm) cc_final: 0.8178 (mttm) REVERT: I 526 ASP cc_start: 0.7265 (m-30) cc_final: 0.7048 (m-30) REVERT: I 529 TRP cc_start: 0.8012 (t60) cc_final: 0.7745 (t60) REVERT: I 530 LYS cc_start: 0.8355 (pttt) cc_final: 0.8130 (pttt) REVERT: I 532 LYS cc_start: 0.8079 (ttmm) cc_final: 0.7681 (ttmm) REVERT: I 536 LYS cc_start: 0.8047 (tttm) cc_final: 0.7738 (mtpp) REVERT: I 538 LYS cc_start: 0.8136 (tttp) cc_final: 0.7685 (tttp) REVERT: I 549 GLN cc_start: 0.7899 (tt0) cc_final: 0.6652 (tt0) REVERT: I 550 GLN cc_start: 0.7663 (mm110) cc_final: 0.6775 (mm110) REVERT: I 553 ILE cc_start: 0.8628 (tt) cc_final: 0.8281 (tp) REVERT: I 554 ASN cc_start: 0.7661 (p0) cc_final: 0.7308 (p0) REVERT: I 559 PHE cc_start: 0.8714 (m-80) cc_final: 0.8494 (m-10) REVERT: I 574 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7426 (mm-30) REVERT: I 582 LYS cc_start: 0.8284 (pttm) cc_final: 0.7984 (pttm) REVERT: B 45 PHE cc_start: 0.8436 (t80) cc_final: 0.8227 (t80) REVERT: B 52 LYS cc_start: 0.8395 (ttmm) cc_final: 0.8004 (ttmm) REVERT: B 92 VAL cc_start: 0.8336 (t) cc_final: 0.7958 (p) REVERT: B 113 ASP cc_start: 0.7338 (t0) cc_final: 0.6763 (t0) REVERT: B 125 ASP cc_start: 0.7370 (m-30) cc_final: 0.6934 (m-30) REVERT: B 127 GLN cc_start: 0.7709 (tt0) cc_final: 0.7184 (tt0) REVERT: B 131 ASN cc_start: 0.7861 (m-40) cc_final: 0.7495 (m110) REVERT: B 132 THR cc_start: 0.8009 (m) cc_final: 0.7656 (m) REVERT: B 142 GLU cc_start: 0.7834 (pt0) cc_final: 0.7478 (pt0) REVERT: B 144 GLU cc_start: 0.7499 (pm20) cc_final: 0.6926 (pm20) REVERT: B 145 ILE cc_start: 0.8814 (mm) cc_final: 0.8540 (mm) REVERT: B 150 LEU cc_start: 0.8594 (mp) cc_final: 0.8298 (mp) REVERT: B 163 LYS cc_start: 0.8655 (mttt) cc_final: 0.8249 (mttt) REVERT: B 201 LYS cc_start: 0.8465 (mtpt) cc_final: 0.8104 (mtpt) REVERT: B 210 TYR cc_start: 0.8274 (p90) cc_final: 0.7576 (p90) REVERT: B 211 TYR cc_start: 0.7769 (m-80) cc_final: 0.7417 (m-80) REVERT: B 213 GLN cc_start: 0.8152 (tm-30) cc_final: 0.7035 (tm-30) REVERT: B 215 ASP cc_start: 0.7036 (m-30) cc_final: 0.6763 (m-30) REVERT: B 237 ASP cc_start: 0.8384 (t0) cc_final: 0.7909 (t0) REVERT: B 239 ASP cc_start: 0.7574 (m-30) cc_final: 0.6919 (m-30) REVERT: B 274 ARG cc_start: 0.8053 (mtt-85) cc_final: 0.7375 (mtt-85) REVERT: B 277 HIS cc_start: 0.8227 (p-80) cc_final: 0.7917 (p-80) REVERT: B 283 ARG cc_start: 0.5031 (mtt180) cc_final: 0.3410 (ttm170) REVERT: B 319 MET cc_start: 0.2415 (mmt) cc_final: 0.2118 (mmt) REVERT: B 350 GLN cc_start: 0.7734 (mm-40) cc_final: 0.7320 (mm-40) REVERT: B 353 PHE cc_start: 0.8096 (p90) cc_final: 0.7750 (p90) REVERT: B 377 ARG cc_start: 0.8493 (tpt170) cc_final: 0.8063 (tpt-90) REVERT: B 387 LYS cc_start: 0.8544 (ttpt) cc_final: 0.7886 (ttmm) REVERT: B 397 ARG cc_start: 0.8577 (ptp90) cc_final: 0.8318 (ptp-170) REVERT: B 411 GLU cc_start: 0.7784 (mp0) cc_final: 0.7466 (mp0) REVERT: B 417 ASN cc_start: 0.7872 (t0) cc_final: 0.7501 (t0) REVERT: B 479 LYS cc_start: 0.8535 (mttm) cc_final: 0.8024 (mttm) REVERT: B 510 TYR cc_start: 0.8082 (t80) cc_final: 0.7571 (t80) REVERT: B 524 TYR cc_start: 0.8534 (p90) cc_final: 0.8266 (p90) REVERT: B 530 LYS cc_start: 0.8439 (ptmt) cc_final: 0.7768 (ptmt) REVERT: B 538 LYS cc_start: 0.8607 (tttp) cc_final: 0.8376 (tttp) REVERT: B 550 GLN cc_start: 0.8469 (mm-40) cc_final: 0.7942 (mm-40) REVERT: B 570 LYS cc_start: 0.8011 (ptpt) cc_final: 0.7152 (ptpt) REVERT: B 574 GLU cc_start: 0.7059 (mm-30) cc_final: 0.6736 (mm-30) outliers start: 119 outliers final: 71 residues processed: 1711 average time/residue: 0.4690 time to fit residues: 1253.5048 Evaluate side-chains 1698 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 1614 time to evaluate : 3.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain A residue 518 MET Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 150 LEU Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 77 GLU Chi-restraints excluded: chain F residue 83 VAL Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 245 THR Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 348 SER Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 78 ASN Chi-restraints excluded: chain C residue 222 HIS Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 558 GLN Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 128 LEU Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 383 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 571 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 208 optimal weight: 0.0970 chunk 116 optimal weight: 3.9990 chunk 312 optimal weight: 8.9990 chunk 256 optimal weight: 10.0000 chunk 103 optimal weight: 9.9990 chunk 376 optimal weight: 9.9990 chunk 406 optimal weight: 9.9990 chunk 335 optimal weight: 5.9990 chunk 373 optimal weight: 10.0000 chunk 128 optimal weight: 3.9990 chunk 302 optimal weight: 2.9990 overall best weight: 3.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 115 ASN A 213 GLN A 234 HIS A 242 GLN A 350 GLN A 403 HIS A 416 GLN A 492 ASN A 558 GLN E 47 ASN ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS E 127 GLN ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 446 ASN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN F 280 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 416 GLN ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN C 242 GLN D 468 GLN I 48 GLN I 127 GLN I 143 GLN I 446 ASN I 577 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN ** B 383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 403 HIS B 416 GLN B 483 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7246 moved from start: 0.2307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 33700 Z= 0.290 Angle : 0.593 8.625 46093 Z= 0.302 Chirality : 0.045 0.198 5018 Planarity : 0.005 0.068 6057 Dihedral : 5.946 58.023 4486 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 4.07 % Allowed : 17.69 % Favored : 78.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % 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: -0.67 (0.13), residues: 3911 helix: -0.24 (0.40), residues: 129 sheet: -0.30 (0.16), residues: 997 loop : -0.49 (0.11), residues: 2785 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 529 HIS 0.008 0.001 HIS D 277 PHE 0.033 0.002 PHE D 353 TYR 0.028 0.002 TYR G 211 ARG 0.008 0.001 ARG G 408 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1792 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1650 time to evaluate : 3.512 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: G 59 VAL cc_start: 0.8517 (t) cc_final: 0.8126 (m) REVERT: G 60 GLU cc_start: 0.7617 (tt0) cc_final: 0.7213 (tt0) REVERT: G 71 LEU cc_start: 0.8304 (tp) cc_final: 0.8058 (tp) REVERT: G 79 TYR cc_start: 0.8605 (m-80) cc_final: 0.7795 (m-10) REVERT: G 85 ASN cc_start: 0.8730 (t0) cc_final: 0.8525 (t0) REVERT: G 87 MET cc_start: 0.7856 (tpp) cc_final: 0.7549 (tpp) REVERT: G 95 ASN cc_start: 0.7881 (m-40) cc_final: 0.7351 (m110) REVERT: G 100 ASP cc_start: 0.7080 (m-30) cc_final: 0.6377 (m-30) REVERT: G 101 ILE cc_start: 0.8178 (mt) cc_final: 0.7876 (mt) REVERT: G 125 ASP cc_start: 0.7328 (m-30) cc_final: 0.6980 (m-30) REVERT: G 142 GLU cc_start: 0.7982 (pt0) cc_final: 0.7477 (pt0) REVERT: G 143 GLN cc_start: 0.8033 (OUTLIER) cc_final: 0.7766 (mt0) REVERT: G 144 GLU cc_start: 0.7285 (pm20) cc_final: 0.6917 (pm20) REVERT: G 173 LEU cc_start: 0.8496 (tp) cc_final: 0.8282 (tp) REVERT: G 174 MET cc_start: 0.7771 (mtp) cc_final: 0.6822 (mtp) REVERT: G 190 MET cc_start: 0.7880 (mtm) cc_final: 0.7586 (mtm) REVERT: G 207 PRO cc_start: 0.8721 (Cg_exo) cc_final: 0.8423 (Cg_endo) REVERT: G 247 GLU cc_start: 0.7714 (mp0) cc_final: 0.7350 (mp0) REVERT: G 253 HIS cc_start: 0.8410 (m90) cc_final: 0.8093 (m170) REVERT: G 259 ASP cc_start: 0.6692 (m-30) cc_final: 0.6422 (m-30) REVERT: G 303 PHE cc_start: 0.8779 (m-80) cc_final: 0.8367 (m-80) REVERT: G 316 VAL cc_start: 0.8722 (t) cc_final: 0.8477 (t) REVERT: G 319 MET cc_start: 0.7846 (mmm) cc_final: 0.7230 (mmm) REVERT: G 335 GLU cc_start: 0.7145 (tt0) cc_final: 0.6627 (tt0) REVERT: G 350 GLN cc_start: 0.7760 (mt0) cc_final: 0.7057 (mt0) REVERT: G 380 PHE cc_start: 0.7783 (p90) cc_final: 0.7383 (p90) REVERT: G 382 ARG cc_start: 0.6065 (mtp180) cc_final: 0.5616 (mtp180) REVERT: G 383 GLN cc_start: 0.7836 (mt0) cc_final: 0.7484 (mt0) REVERT: G 396 GLU cc_start: 0.7628 (tt0) cc_final: 0.7308 (tt0) REVERT: G 417 ASN cc_start: 0.8344 (t0) cc_final: 0.7703 (t0) REVERT: G 419 ASN cc_start: 0.8633 (m110) cc_final: 0.7983 (m-40) REVERT: G 457 LEU cc_start: 0.7809 (mt) cc_final: 0.7582 (mt) REVERT: G 475 ASP cc_start: 0.8389 (t0) cc_final: 0.7633 (t0) REVERT: G 476 THR cc_start: 0.8632 (p) cc_final: 0.8310 (t) REVERT: G 497 GLN cc_start: 0.7674 (mt0) cc_final: 0.7473 (mt0) REVERT: G 501 LYS cc_start: 0.7967 (tttt) cc_final: 0.6908 (ttpp) REVERT: G 530 LYS cc_start: 0.8034 (tmmt) cc_final: 0.7368 (ttmt) REVERT: G 538 LYS cc_start: 0.7988 (tttp) cc_final: 0.7607 (tttp) REVERT: G 569 MET cc_start: 0.7414 (tmm) cc_final: 0.7103 (tmm) REVERT: G 570 LYS cc_start: 0.8167 (ptpt) cc_final: 0.7865 (ptpt) REVERT: G 575 LYS cc_start: 0.7947 (mmtm) cc_final: 0.7353 (mmtm) REVERT: G 577 GLN cc_start: 0.8004 (mt0) cc_final: 0.7530 (mt0) REVERT: G 582 LYS cc_start: 0.8495 (pmtt) cc_final: 0.8097 (pmtt) REVERT: A 47 ASN cc_start: 0.7878 (t0) cc_final: 0.7592 (t0) REVERT: A 52 LYS cc_start: 0.8063 (ttmm) cc_final: 0.7695 (ttmm) REVERT: A 73 MET cc_start: 0.7324 (ptt) cc_final: 0.7093 (ptt) REVERT: A 87 MET cc_start: 0.7787 (tpt) cc_final: 0.7555 (tpt) REVERT: A 113 ASP cc_start: 0.7037 (t0) cc_final: 0.6803 (t0) REVERT: A 125 ASP cc_start: 0.7201 (m-30) cc_final: 0.6993 (m-30) REVERT: A 135 GLU cc_start: 0.7660 (mt-10) cc_final: 0.7414 (mt-10) REVERT: A 143 GLN cc_start: 0.7915 (mt0) cc_final: 0.7489 (mt0) REVERT: A 144 GLU cc_start: 0.6930 (OUTLIER) cc_final: 0.6701 (pm20) REVERT: A 150 LEU cc_start: 0.8371 (mp) cc_final: 0.8018 (mp) REVERT: A 151 LYS cc_start: 0.8035 (mtmm) cc_final: 0.7608 (mtmm) REVERT: A 183 MET cc_start: 0.7783 (mmm) cc_final: 0.7500 (mmm) REVERT: A 194 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8344 (p) REVERT: A 201 LYS cc_start: 0.8453 (mtpp) cc_final: 0.8037 (mtpp) REVERT: A 237 ASP cc_start: 0.8117 (t0) cc_final: 0.7278 (t0) REVERT: A 240 ASP cc_start: 0.7456 (m-30) cc_final: 0.7207 (m-30) REVERT: A 256 ARG cc_start: 0.8052 (OUTLIER) cc_final: 0.7818 (tpp80) REVERT: A 259 ASP cc_start: 0.6818 (m-30) cc_final: 0.6291 (m-30) REVERT: A 275 LEU cc_start: 0.8465 (mt) cc_final: 0.8161 (mp) REVERT: A 312 LYS cc_start: 0.8690 (mmmm) cc_final: 0.8242 (mmmm) REVERT: A 319 MET cc_start: 0.7862 (mtp) cc_final: 0.7251 (mtp) REVERT: A 335 GLU cc_start: 0.7307 (tt0) cc_final: 0.6790 (tt0) REVERT: A 345 PHE cc_start: 0.8282 (m-80) cc_final: 0.7786 (m-80) REVERT: A 346 GLU cc_start: 0.6759 (mt-10) cc_final: 0.5921 (mt-10) REVERT: A 353 PHE cc_start: 0.8441 (p90) cc_final: 0.8073 (p90) REVERT: A 384 HIS cc_start: 0.8006 (m90) cc_final: 0.7798 (m90) REVERT: A 400 TYR cc_start: 0.8268 (t80) cc_final: 0.7857 (t80) REVERT: A 433 THR cc_start: 0.8481 (p) cc_final: 0.8006 (t) REVERT: A 473 GLU cc_start: 0.7291 (mm-30) cc_final: 0.6590 (mm-30) REVERT: A 510 TYR cc_start: 0.8121 (t80) cc_final: 0.7894 (t80) REVERT: A 519 SER cc_start: 0.8661 (t) cc_final: 0.8406 (t) REVERT: A 536 LYS cc_start: 0.7697 (ttpp) cc_final: 0.7310 (ttpp) REVERT: A 538 LYS cc_start: 0.8312 (ttmm) cc_final: 0.7890 (ttmm) REVERT: A 543 HIS cc_start: 0.7639 (m-70) cc_final: 0.7425 (m-70) REVERT: E 47 ASN cc_start: 0.8385 (OUTLIER) cc_final: 0.8131 (t0) REVERT: E 52 LYS cc_start: 0.8391 (ttmm) cc_final: 0.8092 (ttmm) REVERT: E 65 SER cc_start: 0.8308 (t) cc_final: 0.8060 (t) REVERT: E 73 MET cc_start: 0.7652 (ptt) cc_final: 0.7352 (ptt) REVERT: E 75 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7346 (mm-30) REVERT: E 92 VAL cc_start: 0.8649 (t) cc_final: 0.8318 (p) REVERT: E 100 ASP cc_start: 0.7488 (t0) cc_final: 0.6940 (t0) REVERT: E 129 ILE cc_start: 0.8862 (mt) cc_final: 0.8536 (mt) REVERT: E 131 ASN cc_start: 0.8220 (m-40) cc_final: 0.7808 (m-40) REVERT: E 142 GLU cc_start: 0.7471 (pt0) cc_final: 0.6844 (pt0) REVERT: E 144 GLU cc_start: 0.7644 (pt0) cc_final: 0.7304 (pt0) REVERT: E 178 ASP cc_start: 0.6831 (t0) cc_final: 0.6467 (t0) REVERT: E 191 ARG cc_start: 0.4493 (mtt180) cc_final: 0.2251 (mmt90) REVERT: E 193 GLU cc_start: 0.7156 (mt-10) cc_final: 0.6850 (mp0) REVERT: E 198 TYR cc_start: 0.8414 (m-80) cc_final: 0.8079 (m-80) REVERT: E 201 LYS cc_start: 0.8680 (mtpp) cc_final: 0.8378 (mtpp) REVERT: E 211 TYR cc_start: 0.5621 (m-80) cc_final: 0.4521 (m-80) REVERT: E 213 GLN cc_start: 0.8149 (tm-30) cc_final: 0.7505 (tm-30) REVERT: E 214 TRP cc_start: 0.8580 (p90) cc_final: 0.7818 (p90) REVERT: E 247 GLU cc_start: 0.7156 (mp0) cc_final: 0.6775 (mp0) REVERT: E 259 ASP cc_start: 0.6460 (m-30) cc_final: 0.6028 (m-30) REVERT: E 279 TRP cc_start: 0.8737 (p-90) cc_final: 0.7961 (p-90) REVERT: E 309 GLN cc_start: 0.6468 (pp30) cc_final: 0.6030 (pp30) REVERT: E 314 ARG cc_start: 0.5458 (mtp180) cc_final: 0.2547 (tpt90) REVERT: E 316 VAL cc_start: 0.8235 (t) cc_final: 0.7853 (m) REVERT: E 321 ASN cc_start: 0.7839 (p0) cc_final: 0.7475 (p0) REVERT: E 346 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7201 (mp0) REVERT: E 386 GLN cc_start: 0.7862 (tt0) cc_final: 0.7653 (tt0) REVERT: E 387 LYS cc_start: 0.8580 (ttpt) cc_final: 0.8201 (ttpt) REVERT: E 411 GLU cc_start: 0.7917 (mp0) cc_final: 0.7654 (mp0) REVERT: E 413 ASP cc_start: 0.6038 (t0) cc_final: 0.5408 (t0) REVERT: E 420 PHE cc_start: 0.8012 (t80) cc_final: 0.7773 (t80) REVERT: E 444 TYR cc_start: 0.8034 (p90) cc_final: 0.7474 (p90) REVERT: E 473 GLU cc_start: 0.7456 (mm-30) cc_final: 0.7006 (mm-30) REVERT: E 501 LYS cc_start: 0.8063 (tttt) cc_final: 0.7839 (ttpp) REVERT: E 510 TYR cc_start: 0.8697 (t80) cc_final: 0.8497 (t80) REVERT: E 524 TYR cc_start: 0.8357 (p90) cc_final: 0.7574 (p90) REVERT: E 538 LYS cc_start: 0.8207 (ttmm) cc_final: 0.7860 (ttmm) REVERT: E 546 ASN cc_start: 0.8611 (p0) cc_final: 0.8317 (p0) REVERT: E 555 VAL cc_start: 0.8639 (t) cc_final: 0.8439 (p) REVERT: E 575 LYS cc_start: 0.8447 (mmtm) cc_final: 0.8177 (mmtm) REVERT: E 582 LYS cc_start: 0.3571 (tttt) cc_final: 0.2468 (ttmt) REVERT: F 52 LYS cc_start: 0.8445 (ttpp) cc_final: 0.8056 (ttpp) REVERT: F 81 ARG cc_start: 0.5941 (ptp-170) cc_final: 0.4570 (ptp-170) REVERT: F 109 TRP cc_start: 0.8506 (m100) cc_final: 0.8285 (m100) REVERT: F 127 GLN cc_start: 0.7955 (tp40) cc_final: 0.7726 (tp-100) REVERT: F 129 ILE cc_start: 0.8984 (mt) cc_final: 0.7972 (mt) REVERT: F 133 MET cc_start: 0.7309 (mpp) cc_final: 0.6985 (mpp) REVERT: F 135 GLU cc_start: 0.7410 (mt-10) cc_final: 0.7158 (mt-10) REVERT: F 166 ASN cc_start: 0.8457 (t0) cc_final: 0.8229 (t0) REVERT: F 186 THR cc_start: 0.8470 (p) cc_final: 0.8269 (p) REVERT: F 201 LYS cc_start: 0.8244 (mtpt) cc_final: 0.7969 (mtpt) REVERT: F 210 TYR cc_start: 0.8150 (p90) cc_final: 0.7798 (p90) REVERT: F 213 GLN cc_start: 0.8261 (tm-30) cc_final: 0.7376 (tm-30) REVERT: F 230 THR cc_start: 0.8508 (OUTLIER) cc_final: 0.7999 (p) REVERT: F 236 THR cc_start: 0.8520 (p) cc_final: 0.7666 (m) REVERT: F 254 LEU cc_start: 0.8463 (mp) cc_final: 0.8174 (mm) REVERT: F 265 THR cc_start: 0.8233 (m) cc_final: 0.7849 (p) REVERT: F 271 LYS cc_start: 0.8264 (mtpp) cc_final: 0.8027 (mtpp) REVERT: F 313 ARG cc_start: 0.8523 (ttm-80) cc_final: 0.7908 (ttm170) REVERT: F 327 GLU cc_start: 0.7645 (mt-10) cc_final: 0.7041 (mt-10) REVERT: F 335 GLU cc_start: 0.7281 (tt0) cc_final: 0.6943 (tt0) REVERT: F 350 GLN cc_start: 0.8051 (mt0) cc_final: 0.7250 (mt0) REVERT: F 380 PHE cc_start: 0.8072 (p90) cc_final: 0.7543 (p90) REVERT: F 393 GLU cc_start: 0.8047 (pt0) cc_final: 0.7795 (pt0) REVERT: F 396 GLU cc_start: 0.7473 (tt0) cc_final: 0.7206 (tt0) REVERT: F 411 GLU cc_start: 0.7909 (mp0) cc_final: 0.7398 (mp0) REVERT: F 413 ASP cc_start: 0.7099 (m-30) cc_final: 0.6867 (m-30) REVERT: F 428 ASN cc_start: 0.8230 (m-40) cc_final: 0.7880 (m-40) REVERT: F 443 ASN cc_start: 0.7529 (p0) cc_final: 0.7243 (p0) REVERT: F 448 PHE cc_start: 0.8041 (t80) cc_final: 0.7259 (t80) REVERT: F 470 TRP cc_start: 0.8106 (p90) cc_final: 0.7749 (p90) REVERT: F 473 GLU cc_start: 0.7373 (mm-30) cc_final: 0.6713 (mm-30) REVERT: F 479 LYS cc_start: 0.8578 (mttm) cc_final: 0.8356 (mttm) REVERT: F 491 GLN cc_start: 0.7779 (mm110) cc_final: 0.7041 (mm110) REVERT: F 501 LYS cc_start: 0.8183 (ttpt) cc_final: 0.7387 (ttpp) REVERT: F 511 ASP cc_start: 0.7439 (m-30) cc_final: 0.7208 (m-30) REVERT: F 527 PHE cc_start: 0.8514 (p90) cc_final: 0.8188 (p90) REVERT: F 536 LYS cc_start: 0.7807 (mtpp) cc_final: 0.7365 (mtpp) REVERT: F 538 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8013 (ttpp) REVERT: F 550 GLN cc_start: 0.8054 (OUTLIER) cc_final: 0.7482 (mm-40) REVERT: F 562 VAL cc_start: 0.8432 (m) cc_final: 0.8194 (p) REVERT: F 569 MET cc_start: 0.6905 (mmm) cc_final: 0.6464 (tmm) REVERT: F 582 LYS cc_start: 0.8711 (ptmt) cc_final: 0.8317 (ptmt) REVERT: F 583 LEU cc_start: 0.8999 (tt) cc_final: 0.8703 (tp) REVERT: C 45 PHE cc_start: 0.8453 (t80) cc_final: 0.8210 (t80) REVERT: C 48 GLN cc_start: 0.7820 (mt0) cc_final: 0.7499 (mt0) REVERT: C 50 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7226 (mt-10) REVERT: C 60 GLU cc_start: 0.7584 (tt0) cc_final: 0.7102 (tt0) REVERT: C 75 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7514 (mt-10) REVERT: C 95 ASN cc_start: 0.7983 (m-40) cc_final: 0.7273 (m-40) REVERT: C 113 ASP cc_start: 0.7589 (t0) cc_final: 0.7340 (t0) REVERT: C 141 PHE cc_start: 0.8354 (t80) cc_final: 0.8152 (t80) REVERT: C 142 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6745 (mp0) REVERT: C 143 GLN cc_start: 0.7925 (mt0) cc_final: 0.7688 (mt0) REVERT: C 144 GLU cc_start: 0.7421 (mt-10) cc_final: 0.6922 (mt-10) REVERT: C 151 LYS cc_start: 0.7940 (mttm) cc_final: 0.7366 (mttm) REVERT: C 154 SER cc_start: 0.8452 (t) cc_final: 0.8115 (p) REVERT: C 165 TYR cc_start: 0.8447 (m-80) cc_final: 0.8194 (m-10) REVERT: C 174 MET cc_start: 0.7352 (mtp) cc_final: 0.6837 (mtp) REVERT: C 183 MET cc_start: 0.7580 (mmm) cc_final: 0.7328 (mmm) REVERT: C 190 MET cc_start: 0.7807 (tpp) cc_final: 0.7209 (tpp) REVERT: C 201 LYS cc_start: 0.8513 (mtpt) cc_final: 0.8147 (mtpt) REVERT: C 215 ASP cc_start: 0.6838 (m-30) cc_final: 0.6308 (m-30) REVERT: C 237 ASP cc_start: 0.7315 (t0) cc_final: 0.6879 (t0) REVERT: C 244 TYR cc_start: 0.7791 (m-80) cc_final: 0.7309 (m-80) REVERT: C 268 PHE cc_start: 0.8075 (m-80) cc_final: 0.7785 (m-10) REVERT: C 393 GLU cc_start: 0.7152 (pt0) cc_final: 0.6913 (pt0) REVERT: C 488 PHE cc_start: 0.8308 (m-80) cc_final: 0.7839 (m-80) REVERT: C 501 LYS cc_start: 0.8512 (ttpt) cc_final: 0.8125 (ttpt) REVERT: C 520 ARG cc_start: 0.8241 (mtm-85) cc_final: 0.8030 (mtm-85) REVERT: C 532 LYS cc_start: 0.8468 (ttmt) cc_final: 0.8222 (ttmt) REVERT: C 565 ASN cc_start: 0.8212 (p0) cc_final: 0.7815 (p0) REVERT: C 569 MET cc_start: 0.7042 (mmm) cc_final: 0.6833 (tmm) REVERT: C 570 LYS cc_start: 0.8092 (ptpt) cc_final: 0.6955 (ptmm) REVERT: D 49 THR cc_start: 0.7787 (p) cc_final: 0.7511 (p) REVERT: D 52 LYS cc_start: 0.8586 (ttmm) cc_final: 0.8276 (ttmm) REVERT: D 60 GLU cc_start: 0.7337 (tt0) cc_final: 0.6927 (tt0) REVERT: D 62 THR cc_start: 0.7357 (p) cc_final: 0.7048 (t) REVERT: D 75 GLU cc_start: 0.7567 (mt-10) cc_final: 0.7195 (mt-10) REVERT: D 89 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8288 (ttmt) REVERT: D 107 THR cc_start: 0.8474 (m) cc_final: 0.8078 (t) REVERT: D 125 ASP cc_start: 0.7046 (m-30) cc_final: 0.6589 (m-30) REVERT: D 128 LEU cc_start: 0.8356 (tp) cc_final: 0.8038 (tp) REVERT: D 129 ILE cc_start: 0.8528 (mt) cc_final: 0.8063 (mt) REVERT: D 133 MET cc_start: 0.7149 (mmt) cc_final: 0.6696 (mmt) REVERT: D 142 GLU cc_start: 0.7718 (pt0) cc_final: 0.7306 (pt0) REVERT: D 166 ASN cc_start: 0.7452 (m-40) cc_final: 0.7165 (m-40) REVERT: D 179 SER cc_start: 0.8220 (m) cc_final: 0.8014 (p) REVERT: D 193 GLU cc_start: 0.6991 (tp30) cc_final: 0.6342 (tp30) REVERT: D 210 TYR cc_start: 0.8122 (p90) cc_final: 0.7752 (p90) REVERT: D 241 VAL cc_start: 0.7979 (t) cc_final: 0.7758 (p) REVERT: D 242 GLN cc_start: 0.8072 (tt0) cc_final: 0.7663 (tt0) REVERT: D 259 ASP cc_start: 0.6461 (m-30) cc_final: 0.5899 (m-30) REVERT: D 269 ASP cc_start: 0.7266 (p0) cc_final: 0.6858 (p0) REVERT: D 271 LYS cc_start: 0.8245 (mtpp) cc_final: 0.7940 (mtpp) REVERT: D 354 LYS cc_start: 0.8263 (tptm) cc_final: 0.7896 (tptm) REVERT: D 377 ARG cc_start: 0.8332 (ttt90) cc_final: 0.7255 (ttt90) REVERT: D 387 LYS cc_start: 0.8609 (ttmt) cc_final: 0.8348 (ttmt) REVERT: D 396 GLU cc_start: 0.7574 (tt0) cc_final: 0.6968 (tt0) REVERT: D 505 ASN cc_start: 0.7858 (t0) cc_final: 0.7354 (t0) REVERT: D 511 ASP cc_start: 0.7867 (m-30) cc_final: 0.7650 (m-30) REVERT: D 532 LYS cc_start: 0.8289 (tttt) cc_final: 0.8031 (tttt) REVERT: D 536 LYS cc_start: 0.7977 (ttpp) cc_final: 0.7589 (ttpp) REVERT: D 550 GLN cc_start: 0.7505 (mm-40) cc_final: 0.7132 (mm-40) REVERT: D 565 ASN cc_start: 0.8030 (p0) cc_final: 0.7752 (p0) REVERT: D 569 MET cc_start: 0.7061 (mmm) cc_final: 0.6702 (mmm) REVERT: D 570 LYS cc_start: 0.8355 (ptpt) cc_final: 0.7880 (ptpt) REVERT: I 48 GLN cc_start: 0.8044 (mt0) cc_final: 0.7583 (mt0) REVERT: I 60 GLU cc_start: 0.7604 (tt0) cc_final: 0.7359 (tt0) REVERT: I 80 ARG cc_start: 0.6206 (mtp85) cc_final: 0.5715 (ttt90) REVERT: I 89 LYS cc_start: 0.8435 (tppt) cc_final: 0.8063 (tppt) REVERT: I 115 ASN cc_start: 0.8184 (t0) cc_final: 0.7809 (t0) REVERT: I 128 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8383 (tt) REVERT: I 132 THR cc_start: 0.7670 (p) cc_final: 0.6703 (p) REVERT: I 144 GLU cc_start: 0.7797 (pt0) cc_final: 0.7487 (pt0) REVERT: I 146 PHE cc_start: 0.8270 (p90) cc_final: 0.8003 (p90) REVERT: I 165 TYR cc_start: 0.8303 (m-80) cc_final: 0.8081 (m-10) REVERT: I 177 LEU cc_start: 0.8366 (tp) cc_final: 0.8063 (tp) REVERT: I 185 PHE cc_start: 0.8134 (t80) cc_final: 0.7644 (t80) REVERT: I 198 TYR cc_start: 0.7932 (m-80) cc_final: 0.7597 (m-80) REVERT: I 201 LYS cc_start: 0.8755 (mtpt) cc_final: 0.8371 (mtpt) REVERT: I 209 ARG cc_start: 0.3134 (mtt180) cc_final: 0.2305 (ptm160) REVERT: I 211 TYR cc_start: 0.5051 (m-10) cc_final: 0.4434 (m-10) REVERT: I 268 PHE cc_start: 0.8049 (m-80) cc_final: 0.7531 (m-80) REVERT: I 283 ARG cc_start: 0.7825 (tpp80) cc_final: 0.7505 (tpp80) REVERT: I 302 ASN cc_start: 0.8137 (m-40) cc_final: 0.7925 (m-40) REVERT: I 310 GLN cc_start: 0.8175 (mt0) cc_final: 0.7642 (mt0) REVERT: I 312 LYS cc_start: 0.8070 (mtmm) cc_final: 0.7694 (mtmm) REVERT: I 319 MET cc_start: 0.7228 (mtp) cc_final: 0.6832 (mtp) REVERT: I 327 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7434 (mm-30) REVERT: I 377 ARG cc_start: 0.8379 (ttt90) cc_final: 0.8173 (ttt90) REVERT: I 380 PHE cc_start: 0.7469 (p90) cc_final: 0.6148 (p90) REVERT: I 396 GLU cc_start: 0.7391 (tt0) cc_final: 0.6892 (tt0) REVERT: I 414 TRP cc_start: 0.8337 (p-90) cc_final: 0.6139 (p-90) REVERT: I 415 ILE cc_start: 0.8382 (mt) cc_final: 0.7723 (mt) REVERT: I 416 GLN cc_start: 0.7800 (pt0) cc_final: 0.6867 (pt0) REVERT: I 436 ILE cc_start: 0.8523 (mm) cc_final: 0.8275 (mm) REVERT: I 446 ASN cc_start: 0.8345 (m110) cc_final: 0.8145 (m-40) REVERT: I 451 TYR cc_start: 0.8442 (t80) cc_final: 0.8015 (t80) REVERT: I 463 VAL cc_start: 0.8598 (OUTLIER) cc_final: 0.8307 (m) REVERT: I 472 LYS cc_start: 0.8107 (tttt) cc_final: 0.7658 (tttt) REVERT: I 479 LYS cc_start: 0.8533 (mttm) cc_final: 0.8230 (mttm) REVERT: I 501 LYS cc_start: 0.7722 (ttpp) cc_final: 0.7252 (ttpp) REVERT: I 532 LYS cc_start: 0.8009 (ttmm) cc_final: 0.7659 (ttmm) REVERT: I 538 LYS cc_start: 0.8060 (tttp) cc_final: 0.7621 (tttp) REVERT: I 549 GLN cc_start: 0.7713 (tt0) cc_final: 0.6396 (tt0) REVERT: I 554 ASN cc_start: 0.7583 (p0) cc_final: 0.7355 (p0) REVERT: I 559 PHE cc_start: 0.8712 (m-80) cc_final: 0.8492 (m-10) REVERT: I 560 ASN cc_start: 0.8154 (m-40) cc_final: 0.7474 (m110) REVERT: I 569 MET cc_start: 0.6687 (mmm) cc_final: 0.6450 (mmm) REVERT: I 575 LYS cc_start: 0.8539 (mmtm) cc_final: 0.8006 (mmtm) REVERT: I 582 LYS cc_start: 0.8277 (pttm) cc_final: 0.7972 (pttm) REVERT: B 52 LYS cc_start: 0.8392 (ttmm) cc_final: 0.8013 (ttmm) REVERT: B 92 VAL cc_start: 0.8369 (t) cc_final: 0.8086 (p) REVERT: B 104 GLN cc_start: 0.8167 (pt0) cc_final: 0.7841 (pt0) REVERT: B 113 ASP cc_start: 0.7291 (t0) cc_final: 0.6852 (t0) REVERT: B 125 ASP cc_start: 0.7293 (m-30) cc_final: 0.6854 (m-30) REVERT: B 127 GLN cc_start: 0.7004 (tt0) cc_final: 0.6609 (tt0) REVERT: B 131 ASN cc_start: 0.7785 (m-40) cc_final: 0.7401 (m110) REVERT: B 132 THR cc_start: 0.7919 (OUTLIER) cc_final: 0.7640 (m) REVERT: B 138 LEU cc_start: 0.8379 (tp) cc_final: 0.8105 (tp) REVERT: B 142 GLU cc_start: 0.7861 (pt0) cc_final: 0.7425 (pt0) REVERT: B 144 GLU cc_start: 0.7459 (pm20) cc_final: 0.6835 (pm20) REVERT: B 145 ILE cc_start: 0.8802 (mm) cc_final: 0.8494 (mm) REVERT: B 150 LEU cc_start: 0.8652 (mp) cc_final: 0.8407 (mp) REVERT: B 163 LYS cc_start: 0.8632 (mttt) cc_final: 0.8186 (mttt) REVERT: B 181 ASN cc_start: 0.8159 (m-40) cc_final: 0.7958 (m-40) REVERT: B 201 LYS cc_start: 0.8530 (mtpt) cc_final: 0.8166 (mtpt) REVERT: B 211 TYR cc_start: 0.7793 (m-80) cc_final: 0.7322 (m-80) REVERT: B 213 GLN cc_start: 0.8069 (tm-30) cc_final: 0.6986 (tm-30) REVERT: B 215 ASP cc_start: 0.6918 (m-30) cc_final: 0.6602 (m-30) REVERT: B 216 ARG cc_start: 0.7807 (OUTLIER) cc_final: 0.7256 (tmt-80) REVERT: B 237 ASP cc_start: 0.8565 (t0) cc_final: 0.8146 (t0) REVERT: B 239 ASP cc_start: 0.7532 (m-30) cc_final: 0.6905 (m-30) REVERT: B 274 ARG cc_start: 0.7932 (mtt-85) cc_final: 0.7262 (mtt-85) REVERT: B 277 HIS cc_start: 0.8088 (p-80) cc_final: 0.7787 (p-80) REVERT: B 319 MET cc_start: 0.3373 (mmt) cc_final: 0.3118 (mmt) REVERT: B 350 GLN cc_start: 0.7681 (mm-40) cc_final: 0.7403 (mm110) REVERT: B 353 PHE cc_start: 0.8024 (p90) cc_final: 0.7658 (p90) REVERT: B 387 LYS cc_start: 0.8518 (ttpt) cc_final: 0.7986 (ttmm) REVERT: B 397 ARG cc_start: 0.8607 (ptp90) cc_final: 0.8291 (ptp90) REVERT: B 404 GLN cc_start: 0.7142 (pp30) cc_final: 0.6416 (pp30) REVERT: B 408 ARG cc_start: 0.7373 (mmt90) cc_final: 0.5514 (tpt170) REVERT: B 411 GLU cc_start: 0.7773 (mp0) cc_final: 0.7339 (mp0) REVERT: B 417 ASN cc_start: 0.7894 (t0) cc_final: 0.7463 (t0) REVERT: B 481 ARG cc_start: 0.8634 (mmm-85) cc_final: 0.8303 (mmm-85) REVERT: B 501 LYS cc_start: 0.8321 (tttm) cc_final: 0.8094 (tttt) REVERT: B 510 TYR cc_start: 0.8018 (t80) cc_final: 0.7523 (t80) REVERT: B 524 TYR cc_start: 0.8515 (p90) cc_final: 0.8166 (p90) REVERT: B 530 LYS cc_start: 0.8563 (ptmt) cc_final: 0.7699 (ptmt) REVERT: B 538 LYS cc_start: 0.8650 (tttp) cc_final: 0.8410 (tttp) REVERT: B 550 GLN cc_start: 0.8455 (mm-40) cc_final: 0.7916 (mm-40) REVERT: B 570 LYS cc_start: 0.7647 (ptpt) cc_final: 0.7279 (ptpt) REVERT: B 574 GLU cc_start: 0.6994 (mm-30) cc_final: 0.6575 (mm-30) outliers start: 142 outliers final: 96 residues processed: 1689 average time/residue: 0.4590 time to fit residues: 1209.1038 Evaluate side-chains 1736 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1626 time to evaluate : 3.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 536 LYS Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 133 MET Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 256 ARG Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 350 GLN Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain E residue 47 ASN Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 151 LYS Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 556 ASP Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 56 ASN Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 204 ILE Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 490 CYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 78 ASN Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 497 GLN Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain C residue 571 ILE Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 138 LEU Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 556 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR Chi-restraints excluded: chain I residue 128 LEU Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 296 GLN Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 216 ARG Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 478 LEU Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 372 optimal weight: 3.9990 chunk 283 optimal weight: 8.9990 chunk 195 optimal weight: 0.5980 chunk 41 optimal weight: 2.9990 chunk 179 optimal weight: 0.7980 chunk 252 optimal weight: 10.0000 chunk 377 optimal weight: 0.8980 chunk 400 optimal weight: 7.9990 chunk 197 optimal weight: 0.4980 chunk 358 optimal weight: 40.0000 chunk 107 optimal weight: 10.0000 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 180 ASN A 242 GLN ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN F 181 ASN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 181 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN B 416 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7211 moved from start: 0.2624 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 33700 Z= 0.157 Angle : 0.550 9.425 46093 Z= 0.274 Chirality : 0.043 0.194 5018 Planarity : 0.005 0.065 6057 Dihedral : 5.432 59.902 4486 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 3.84 % Allowed : 20.24 % Favored : 75.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % 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 (0.13), residues: 3911 helix: 0.19 (0.43), residues: 123 sheet: -0.20 (0.16), residues: 1017 loop : -0.30 (0.12), residues: 2771 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 529 HIS 0.008 0.001 HIS D 277 PHE 0.033 0.002 PHE D 353 TYR 0.028 0.002 TYR I 464 ARG 0.006 0.000 ARG I 274 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1795 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1661 time to evaluate : 3.560 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: G 59 VAL cc_start: 0.8598 (t) cc_final: 0.8074 (m) REVERT: G 60 GLU cc_start: 0.7648 (tt0) cc_final: 0.7247 (tt0) REVERT: G 71 LEU cc_start: 0.8314 (tp) cc_final: 0.8108 (tp) REVERT: G 79 TYR cc_start: 0.8660 (m-80) cc_final: 0.7906 (m-10) REVERT: G 87 MET cc_start: 0.7872 (tpp) cc_final: 0.7572 (tpp) REVERT: G 95 ASN cc_start: 0.7728 (m-40) cc_final: 0.7189 (m110) REVERT: G 100 ASP cc_start: 0.7106 (m-30) cc_final: 0.6596 (m-30) REVERT: G 101 ILE cc_start: 0.8093 (mt) cc_final: 0.7779 (mt) REVERT: G 120 TRP cc_start: 0.8441 (m100) cc_final: 0.7687 (m100) REVERT: G 125 ASP cc_start: 0.7275 (m-30) cc_final: 0.6939 (m-30) REVERT: G 142 GLU cc_start: 0.8010 (pt0) cc_final: 0.7504 (pt0) REVERT: G 143 GLN cc_start: 0.8003 (OUTLIER) cc_final: 0.7644 (mt0) REVERT: G 144 GLU cc_start: 0.7191 (pm20) cc_final: 0.6864 (pm20) REVERT: G 173 LEU cc_start: 0.8436 (tp) cc_final: 0.8197 (tp) REVERT: G 174 MET cc_start: 0.7736 (mtp) cc_final: 0.7356 (mtp) REVERT: G 190 MET cc_start: 0.7896 (mtm) cc_final: 0.7474 (mtm) REVERT: G 244 TYR cc_start: 0.7768 (m-80) cc_final: 0.7262 (m-80) REVERT: G 247 GLU cc_start: 0.7640 (mp0) cc_final: 0.7312 (mp0) REVERT: G 253 HIS cc_start: 0.8317 (m90) cc_final: 0.7919 (m170) REVERT: G 259 ASP cc_start: 0.6590 (m-30) cc_final: 0.6277 (m-30) REVERT: G 297 SER cc_start: 0.7861 (p) cc_final: 0.7632 (p) REVERT: G 303 PHE cc_start: 0.8740 (m-80) cc_final: 0.8519 (m-80) REVERT: G 335 GLU cc_start: 0.7098 (tt0) cc_final: 0.6571 (tt0) REVERT: G 350 GLN cc_start: 0.7747 (mt0) cc_final: 0.6997 (mt0) REVERT: G 380 PHE cc_start: 0.7669 (p90) cc_final: 0.7310 (p90) REVERT: G 382 ARG cc_start: 0.5951 (mtp180) cc_final: 0.5520 (mtp180) REVERT: G 383 GLN cc_start: 0.7803 (mt0) cc_final: 0.7442 (mt0) REVERT: G 396 GLU cc_start: 0.7529 (tt0) cc_final: 0.7214 (tt0) REVERT: G 417 ASN cc_start: 0.8295 (t0) cc_final: 0.7931 (t0) REVERT: G 446 ASN cc_start: 0.8212 (m-40) cc_final: 0.7970 (m-40) REVERT: G 501 LYS cc_start: 0.8049 (tttt) cc_final: 0.7446 (ttpp) REVERT: G 530 LYS cc_start: 0.8032 (tmmt) cc_final: 0.7287 (ttmt) REVERT: G 538 LYS cc_start: 0.7984 (tttp) cc_final: 0.7610 (tttp) REVERT: G 570 LYS cc_start: 0.8197 (ptpt) cc_final: 0.7695 (ptpt) REVERT: G 575 LYS cc_start: 0.7955 (mmtm) cc_final: 0.7356 (mmtm) REVERT: G 582 LYS cc_start: 0.8515 (pmtt) cc_final: 0.8121 (pmtt) REVERT: A 47 ASN cc_start: 0.7872 (t0) cc_final: 0.7537 (t0) REVERT: A 52 LYS cc_start: 0.8055 (ttmm) cc_final: 0.7740 (ttmm) REVERT: A 135 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7406 (mt-10) REVERT: A 143 GLN cc_start: 0.7898 (mt0) cc_final: 0.7454 (mt0) REVERT: A 150 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.8044 (mp) REVERT: A 151 LYS cc_start: 0.8062 (mtmm) cc_final: 0.7657 (mtmm) REVERT: A 183 MET cc_start: 0.7778 (mmm) cc_final: 0.7492 (mmm) REVERT: A 194 THR cc_start: 0.8549 (OUTLIER) cc_final: 0.8149 (p) REVERT: A 201 LYS cc_start: 0.8434 (mtpp) cc_final: 0.8025 (mtpp) REVERT: A 216 ARG cc_start: 0.7343 (tpt-90) cc_final: 0.6996 (tpt-90) REVERT: A 234 HIS cc_start: 0.7894 (m170) cc_final: 0.7297 (m170) REVERT: A 237 ASP cc_start: 0.8036 (t0) cc_final: 0.7474 (t0) REVERT: A 243 PHE cc_start: 0.8402 (t80) cc_final: 0.8174 (t80) REVERT: A 259 ASP cc_start: 0.6779 (m-30) cc_final: 0.6294 (m-30) REVERT: A 275 LEU cc_start: 0.8420 (mt) cc_final: 0.8117 (mp) REVERT: A 312 LYS cc_start: 0.8701 (mmmm) cc_final: 0.8293 (mmmm) REVERT: A 313 ARG cc_start: 0.8435 (mtt90) cc_final: 0.7847 (mtt90) REVERT: A 319 MET cc_start: 0.7829 (mtp) cc_final: 0.7233 (mtp) REVERT: A 335 GLU cc_start: 0.7290 (tt0) cc_final: 0.6729 (tt0) REVERT: A 345 PHE cc_start: 0.8227 (m-80) cc_final: 0.7779 (m-80) REVERT: A 346 GLU cc_start: 0.6734 (mt-10) cc_final: 0.5772 (mt-10) REVERT: A 350 GLN cc_start: 0.8354 (mt0) cc_final: 0.7696 (mt0) REVERT: A 353 PHE cc_start: 0.8413 (p90) cc_final: 0.8011 (p90) REVERT: A 400 TYR cc_start: 0.8341 (t80) cc_final: 0.7905 (t80) REVERT: A 433 THR cc_start: 0.8477 (p) cc_final: 0.8000 (t) REVERT: A 458 ASN cc_start: 0.7738 (t0) cc_final: 0.7404 (t0) REVERT: A 473 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6560 (mm-30) REVERT: A 510 TYR cc_start: 0.8041 (t80) cc_final: 0.7764 (t80) REVERT: A 519 SER cc_start: 0.8694 (t) cc_final: 0.8174 (p) REVERT: A 524 TYR cc_start: 0.8430 (p90) cc_final: 0.7692 (p90) REVERT: A 536 LYS cc_start: 0.7764 (ttpp) cc_final: 0.7557 (ttpp) REVERT: A 538 LYS cc_start: 0.8347 (ttmm) cc_final: 0.8006 (ttmm) REVERT: E 52 LYS cc_start: 0.8306 (ttmm) cc_final: 0.8040 (ttmm) REVERT: E 65 SER cc_start: 0.8292 (t) cc_final: 0.8070 (t) REVERT: E 73 MET cc_start: 0.7612 (ptt) cc_final: 0.7313 (ptt) REVERT: E 75 GLU cc_start: 0.7624 (mm-30) cc_final: 0.7314 (mm-30) REVERT: E 92 VAL cc_start: 0.8674 (t) cc_final: 0.8468 (p) REVERT: E 100 ASP cc_start: 0.7203 (t0) cc_final: 0.6640 (t0) REVERT: E 129 ILE cc_start: 0.8866 (mt) cc_final: 0.8520 (mt) REVERT: E 131 ASN cc_start: 0.8121 (m-40) cc_final: 0.7690 (m-40) REVERT: E 142 GLU cc_start: 0.7476 (pt0) cc_final: 0.6843 (pt0) REVERT: E 178 ASP cc_start: 0.6742 (t0) cc_final: 0.6321 (t70) REVERT: E 191 ARG cc_start: 0.4351 (mtt180) cc_final: 0.2225 (mmt90) REVERT: E 193 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6719 (mp0) REVERT: E 198 TYR cc_start: 0.8351 (m-80) cc_final: 0.7992 (m-80) REVERT: E 201 LYS cc_start: 0.8666 (mtpp) cc_final: 0.8389 (mtpp) REVERT: E 213 GLN cc_start: 0.8156 (tm-30) cc_final: 0.7531 (tm-30) REVERT: E 214 TRP cc_start: 0.8488 (p90) cc_final: 0.7775 (p90) REVERT: E 259 ASP cc_start: 0.6420 (m-30) cc_final: 0.6021 (m-30) REVERT: E 314 ARG cc_start: 0.5325 (mtp180) cc_final: 0.2369 (tpt90) REVERT: E 316 VAL cc_start: 0.8154 (t) cc_final: 0.7782 (m) REVERT: E 321 ASN cc_start: 0.7720 (p0) cc_final: 0.7475 (p0) REVERT: E 346 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.7206 (mp0) REVERT: E 387 LYS cc_start: 0.8490 (ttpt) cc_final: 0.8238 (ttpt) REVERT: E 408 ARG cc_start: 0.7425 (tpp80) cc_final: 0.6045 (tpt90) REVERT: E 411 GLU cc_start: 0.7900 (mp0) cc_final: 0.7632 (mp0) REVERT: E 413 ASP cc_start: 0.6157 (t0) cc_final: 0.5703 (t0) REVERT: E 420 PHE cc_start: 0.7949 (t80) cc_final: 0.7741 (t80) REVERT: E 451 TYR cc_start: 0.3452 (OUTLIER) cc_final: 0.2529 (t80) REVERT: E 473 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6940 (mm-30) REVERT: E 501 LYS cc_start: 0.8038 (tttt) cc_final: 0.7774 (ttpp) REVERT: E 505 ASN cc_start: 0.8282 (m-40) cc_final: 0.7511 (m-40) REVERT: E 524 TYR cc_start: 0.8333 (p90) cc_final: 0.7601 (p90) REVERT: E 532 LYS cc_start: 0.8179 (ttpp) cc_final: 0.7925 (ttmm) REVERT: E 538 LYS cc_start: 0.8224 (ttmm) cc_final: 0.7935 (ttmm) REVERT: E 546 ASN cc_start: 0.8608 (p0) cc_final: 0.8361 (p0) REVERT: E 559 PHE cc_start: 0.8698 (m-80) cc_final: 0.8456 (m-10) REVERT: E 575 LYS cc_start: 0.8405 (mmtm) cc_final: 0.8138 (mmtm) REVERT: E 582 LYS cc_start: 0.3914 (tttt) cc_final: 0.3108 (ttmt) REVERT: F 52 LYS cc_start: 0.8461 (ttpp) cc_final: 0.8056 (ttpp) REVERT: F 80 ARG cc_start: 0.6148 (tpt170) cc_final: 0.5625 (tpt90) REVERT: F 81 ARG cc_start: 0.5929 (ptp-170) cc_final: 0.4100 (ptp-170) REVERT: F 93 ASN cc_start: 0.8246 (m-40) cc_final: 0.7978 (m-40) REVERT: F 121 PHE cc_start: 0.8452 (m-80) cc_final: 0.8005 (m-80) REVERT: F 129 ILE cc_start: 0.8973 (mt) cc_final: 0.7907 (mt) REVERT: F 133 MET cc_start: 0.7594 (mpp) cc_final: 0.7005 (mpp) REVERT: F 135 GLU cc_start: 0.7414 (mt-10) cc_final: 0.7163 (mt-10) REVERT: F 145 ILE cc_start: 0.8701 (mt) cc_final: 0.8363 (mt) REVERT: F 147 ASN cc_start: 0.8113 (m-40) cc_final: 0.7736 (m-40) REVERT: F 166 ASN cc_start: 0.8460 (t0) cc_final: 0.8237 (t0) REVERT: F 186 THR cc_start: 0.8424 (p) cc_final: 0.8173 (p) REVERT: F 201 LYS cc_start: 0.8265 (mtpt) cc_final: 0.8007 (mtpt) REVERT: F 210 TYR cc_start: 0.8002 (p90) cc_final: 0.7617 (p90) REVERT: F 213 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7362 (tm-30) REVERT: F 230 THR cc_start: 0.8438 (m) cc_final: 0.7957 (p) REVERT: F 236 THR cc_start: 0.8520 (p) cc_final: 0.7647 (m) REVERT: F 237 ASP cc_start: 0.7042 (t0) cc_final: 0.6621 (t0) REVERT: F 254 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8181 (mm) REVERT: F 265 THR cc_start: 0.8146 (m) cc_final: 0.7732 (p) REVERT: F 271 LYS cc_start: 0.8248 (mtpp) cc_final: 0.8031 (mtpp) REVERT: F 308 VAL cc_start: 0.8551 (m) cc_final: 0.8273 (p) REVERT: F 323 ASN cc_start: 0.8434 (m-40) cc_final: 0.8174 (m-40) REVERT: F 327 GLU cc_start: 0.7417 (mt-10) cc_final: 0.6337 (mt-10) REVERT: F 335 GLU cc_start: 0.7287 (tt0) cc_final: 0.6909 (tt0) REVERT: F 350 GLN cc_start: 0.8136 (mt0) cc_final: 0.7308 (mt0) REVERT: F 380 PHE cc_start: 0.8022 (p90) cc_final: 0.7632 (p90) REVERT: F 382 ARG cc_start: 0.7426 (ptt180) cc_final: 0.7192 (ptt180) REVERT: F 396 GLU cc_start: 0.7401 (tt0) cc_final: 0.7123 (tt0) REVERT: F 404 GLN cc_start: 0.7476 (pp30) cc_final: 0.7090 (pp30) REVERT: F 411 GLU cc_start: 0.7825 (mp0) cc_final: 0.7352 (mp0) REVERT: F 413 ASP cc_start: 0.6932 (m-30) cc_final: 0.6712 (m-30) REVERT: F 448 PHE cc_start: 0.8037 (t80) cc_final: 0.7264 (t80) REVERT: F 470 TRP cc_start: 0.8087 (p90) cc_final: 0.7711 (p90) REVERT: F 473 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6636 (mm-30) REVERT: F 479 LYS cc_start: 0.8571 (mttm) cc_final: 0.8345 (mttm) REVERT: F 491 GLN cc_start: 0.7683 (mm110) cc_final: 0.7047 (mm110) REVERT: F 501 LYS cc_start: 0.8145 (ttpt) cc_final: 0.7932 (ttpp) REVERT: F 511 ASP cc_start: 0.7474 (m-30) cc_final: 0.7259 (m-30) REVERT: F 524 TYR cc_start: 0.8652 (p90) cc_final: 0.8141 (p90) REVERT: F 532 LYS cc_start: 0.8780 (ttpp) cc_final: 0.8490 (ttmm) REVERT: F 536 LYS cc_start: 0.7726 (mtpp) cc_final: 0.7285 (mtpp) REVERT: F 538 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.8219 (mtpp) REVERT: F 554 ASN cc_start: 0.7770 (p0) cc_final: 0.7480 (p0) REVERT: F 562 VAL cc_start: 0.8467 (m) cc_final: 0.8242 (p) REVERT: F 569 MET cc_start: 0.6913 (mmm) cc_final: 0.6615 (tmm) REVERT: F 582 LYS cc_start: 0.8659 (ptmt) cc_final: 0.8333 (ptmt) REVERT: F 583 LEU cc_start: 0.9011 (tt) cc_final: 0.8754 (tp) REVERT: C 45 PHE cc_start: 0.8401 (t80) cc_final: 0.8183 (t80) REVERT: C 48 GLN cc_start: 0.7797 (mt0) cc_final: 0.7493 (mt0) REVERT: C 60 GLU cc_start: 0.7506 (tt0) cc_final: 0.7069 (tt0) REVERT: C 67 ARG cc_start: 0.7789 (mmt-90) cc_final: 0.7465 (mmt90) REVERT: C 71 LEU cc_start: 0.8427 (tp) cc_final: 0.8199 (tp) REVERT: C 75 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7472 (mt-10) REVERT: C 95 ASN cc_start: 0.7903 (m-40) cc_final: 0.7474 (m-40) REVERT: C 113 ASP cc_start: 0.7643 (t0) cc_final: 0.7323 (t0) REVERT: C 141 PHE cc_start: 0.8354 (t80) cc_final: 0.8022 (t80) REVERT: C 142 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6706 (mp0) REVERT: C 143 GLN cc_start: 0.7861 (mt0) cc_final: 0.7313 (mt0) REVERT: C 144 GLU cc_start: 0.7415 (mt-10) cc_final: 0.6898 (mt-10) REVERT: C 151 LYS cc_start: 0.7818 (mttm) cc_final: 0.7351 (mttm) REVERT: C 154 SER cc_start: 0.8434 (t) cc_final: 0.8118 (p) REVERT: C 165 TYR cc_start: 0.8428 (m-80) cc_final: 0.8193 (m-10) REVERT: C 168 ASP cc_start: 0.6502 (t0) cc_final: 0.6207 (t0) REVERT: C 174 MET cc_start: 0.7310 (mtp) cc_final: 0.6683 (mtp) REVERT: C 183 MET cc_start: 0.7545 (mmm) cc_final: 0.7308 (mmm) REVERT: C 190 MET cc_start: 0.7770 (tpp) cc_final: 0.7151 (tpp) REVERT: C 201 LYS cc_start: 0.8535 (mtpt) cc_final: 0.8135 (mtpt) REVERT: C 215 ASP cc_start: 0.6737 (m-30) cc_final: 0.6180 (m-30) REVERT: C 237 ASP cc_start: 0.7170 (t0) cc_final: 0.6796 (t0) REVERT: C 256 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.7327 (tpt90) REVERT: C 266 PHE cc_start: 0.8288 (t80) cc_final: 0.8063 (t80) REVERT: C 268 PHE cc_start: 0.8068 (m-80) cc_final: 0.7843 (m-10) REVERT: C 393 GLU cc_start: 0.7162 (pt0) cc_final: 0.6896 (pt0) REVERT: C 488 PHE cc_start: 0.8252 (m-80) cc_final: 0.7816 (m-80) REVERT: C 501 LYS cc_start: 0.8494 (ttpt) cc_final: 0.7946 (ttpt) REVERT: C 532 LYS cc_start: 0.8425 (ttmt) cc_final: 0.8202 (ttmt) REVERT: C 558 GLN cc_start: 0.8257 (pt0) cc_final: 0.7743 (pm20) REVERT: C 565 ASN cc_start: 0.8191 (p0) cc_final: 0.7807 (p0) REVERT: C 570 LYS cc_start: 0.8160 (ptpt) cc_final: 0.7253 (ptmm) REVERT: D 48 GLN cc_start: 0.7656 (mm-40) cc_final: 0.7354 (mm-40) REVERT: D 49 THR cc_start: 0.7717 (p) cc_final: 0.7000 (p) REVERT: D 51 PHE cc_start: 0.8248 (m-10) cc_final: 0.7777 (m-10) REVERT: D 52 LYS cc_start: 0.8590 (ttmm) cc_final: 0.8239 (ttmm) REVERT: D 60 GLU cc_start: 0.7345 (tt0) cc_final: 0.6935 (tt0) REVERT: D 62 THR cc_start: 0.7259 (p) cc_final: 0.6677 (t) REVERT: D 64 ASN cc_start: 0.7725 (m-40) cc_final: 0.7252 (m110) REVERT: D 71 LEU cc_start: 0.8395 (tp) cc_final: 0.8188 (tp) REVERT: D 75 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7105 (mt-10) REVERT: D 89 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8277 (ttmt) REVERT: D 107 THR cc_start: 0.8451 (m) cc_final: 0.8097 (t) REVERT: D 128 LEU cc_start: 0.8328 (tp) cc_final: 0.7999 (tp) REVERT: D 129 ILE cc_start: 0.8470 (mt) cc_final: 0.7998 (mt) REVERT: D 133 MET cc_start: 0.7048 (mmt) cc_final: 0.6594 (mmt) REVERT: D 134 SER cc_start: 0.8152 (p) cc_final: 0.7871 (p) REVERT: D 142 GLU cc_start: 0.7744 (pt0) cc_final: 0.7360 (pt0) REVERT: D 144 GLU cc_start: 0.7204 (pm20) cc_final: 0.6527 (pm20) REVERT: D 163 LYS cc_start: 0.8207 (mttt) cc_final: 0.8003 (mttm) REVERT: D 166 ASN cc_start: 0.7321 (m-40) cc_final: 0.7006 (m-40) REVERT: D 193 GLU cc_start: 0.6935 (tp30) cc_final: 0.6237 (tp30) REVERT: D 210 TYR cc_start: 0.8091 (p90) cc_final: 0.7770 (p90) REVERT: D 241 VAL cc_start: 0.7943 (t) cc_final: 0.7703 (p) REVERT: D 242 GLN cc_start: 0.8081 (tt0) cc_final: 0.7625 (tt0) REVERT: D 255 LEU cc_start: 0.8040 (mt) cc_final: 0.7046 (mp) REVERT: D 259 ASP cc_start: 0.6470 (m-30) cc_final: 0.6000 (m-30) REVERT: D 269 ASP cc_start: 0.7252 (p0) cc_final: 0.6806 (p0) REVERT: D 271 LYS cc_start: 0.8131 (mtpp) cc_final: 0.7860 (mtpp) REVERT: D 354 LYS cc_start: 0.8262 (tptm) cc_final: 0.7907 (tptm) REVERT: D 377 ARG cc_start: 0.8261 (ttt90) cc_final: 0.7309 (ttt90) REVERT: D 387 LYS cc_start: 0.8561 (ttmt) cc_final: 0.8300 (ttmt) REVERT: D 396 GLU cc_start: 0.7636 (tt0) cc_final: 0.7134 (tt0) REVERT: D 497 GLN cc_start: 0.8734 (mp10) cc_final: 0.8447 (mp10) REVERT: D 511 ASP cc_start: 0.7825 (m-30) cc_final: 0.7607 (m-30) REVERT: D 532 LYS cc_start: 0.8306 (tttt) cc_final: 0.8085 (tttt) REVERT: D 536 LYS cc_start: 0.7877 (ttpp) cc_final: 0.7387 (ttpp) REVERT: D 550 GLN cc_start: 0.7496 (mm-40) cc_final: 0.7134 (mm-40) REVERT: D 565 ASN cc_start: 0.8002 (p0) cc_final: 0.7731 (p0) REVERT: D 569 MET cc_start: 0.7082 (mmm) cc_final: 0.6704 (mmm) REVERT: D 570 LYS cc_start: 0.8331 (ptpt) cc_final: 0.7867 (ptpt) REVERT: I 48 GLN cc_start: 0.8000 (mt0) cc_final: 0.7703 (mt0) REVERT: I 60 GLU cc_start: 0.7582 (tt0) cc_final: 0.7360 (tt0) REVERT: I 89 LYS cc_start: 0.8457 (tppt) cc_final: 0.8014 (tppt) REVERT: I 115 ASN cc_start: 0.8234 (t0) cc_final: 0.7881 (t0) REVERT: I 126 TRP cc_start: 0.8444 (t-100) cc_final: 0.8194 (t-100) REVERT: I 128 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8291 (tt) REVERT: I 132 THR cc_start: 0.7528 (p) cc_final: 0.6963 (p) REVERT: I 144 GLU cc_start: 0.7825 (pt0) cc_final: 0.7515 (pt0) REVERT: I 146 PHE cc_start: 0.8235 (p90) cc_final: 0.7940 (p90) REVERT: I 165 TYR cc_start: 0.8308 (m-80) cc_final: 0.8073 (m-10) REVERT: I 177 LEU cc_start: 0.8385 (tp) cc_final: 0.8060 (tp) REVERT: I 185 PHE cc_start: 0.8158 (t80) cc_final: 0.7654 (t80) REVERT: I 198 TYR cc_start: 0.7849 (m-80) cc_final: 0.7477 (m-80) REVERT: I 201 LYS cc_start: 0.8710 (mtpt) cc_final: 0.8378 (mtpt) REVERT: I 209 ARG cc_start: 0.3066 (mtt180) cc_final: 0.2376 (ptm160) REVERT: I 211 TYR cc_start: 0.4998 (m-10) cc_final: 0.4522 (m-10) REVERT: I 268 PHE cc_start: 0.8055 (m-80) cc_final: 0.7528 (m-80) REVERT: I 283 ARG cc_start: 0.7736 (tpp80) cc_final: 0.7420 (tpp80) REVERT: I 302 ASN cc_start: 0.8141 (m-40) cc_final: 0.7940 (m-40) REVERT: I 310 GLN cc_start: 0.8113 (mt0) cc_final: 0.7589 (mt0) REVERT: I 312 LYS cc_start: 0.8076 (mtmm) cc_final: 0.7708 (mtmm) REVERT: I 319 MET cc_start: 0.7073 (mtp) cc_final: 0.6759 (mtp) REVERT: I 377 ARG cc_start: 0.8369 (ttt90) cc_final: 0.8167 (ttt90) REVERT: I 378 TYR cc_start: 0.8413 (m-80) cc_final: 0.8145 (m-80) REVERT: I 380 PHE cc_start: 0.7410 (p90) cc_final: 0.6030 (p90) REVERT: I 396 GLU cc_start: 0.7357 (tt0) cc_final: 0.6865 (tt0) REVERT: I 404 GLN cc_start: 0.7681 (pp30) cc_final: 0.7153 (pp30) REVERT: I 414 TRP cc_start: 0.8325 (p-90) cc_final: 0.6949 (p-90) REVERT: I 415 ILE cc_start: 0.8416 (mt) cc_final: 0.7612 (mt) REVERT: I 436 ILE cc_start: 0.8507 (mm) cc_final: 0.8250 (mm) REVERT: I 443 ASN cc_start: 0.7881 (OUTLIER) cc_final: 0.7627 (p0) REVERT: I 451 TYR cc_start: 0.8414 (t80) cc_final: 0.7956 (t80) REVERT: I 463 VAL cc_start: 0.8590 (OUTLIER) cc_final: 0.8249 (m) REVERT: I 472 LYS cc_start: 0.8070 (tttt) cc_final: 0.7677 (tttt) REVERT: I 479 LYS cc_start: 0.8530 (mttm) cc_final: 0.8215 (mttm) REVERT: I 501 LYS cc_start: 0.7609 (ttpp) cc_final: 0.7246 (ttpp) REVERT: I 532 LYS cc_start: 0.8015 (ttmm) cc_final: 0.7669 (ttmm) REVERT: I 554 ASN cc_start: 0.7679 (p0) cc_final: 0.7455 (p0) REVERT: I 558 GLN cc_start: 0.7870 (tt0) cc_final: 0.7649 (tt0) REVERT: I 559 PHE cc_start: 0.8699 (m-80) cc_final: 0.8466 (m-10) REVERT: I 561 TYR cc_start: 0.8115 (m-80) cc_final: 0.7338 (m-80) REVERT: I 569 MET cc_start: 0.6764 (mmm) cc_final: 0.6525 (mmm) REVERT: I 575 LYS cc_start: 0.8513 (mmtm) cc_final: 0.7875 (mmtm) REVERT: I 582 LYS cc_start: 0.8270 (pttm) cc_final: 0.7963 (pttm) REVERT: B 52 LYS cc_start: 0.8355 (ttmm) cc_final: 0.7986 (ttmm) REVERT: B 62 THR cc_start: 0.8558 (m) cc_final: 0.8077 (p) REVERT: B 92 VAL cc_start: 0.8332 (t) cc_final: 0.8044 (p) REVERT: B 104 GLN cc_start: 0.8154 (pt0) cc_final: 0.7773 (pt0) REVERT: B 113 ASP cc_start: 0.7361 (t0) cc_final: 0.6906 (t0) REVERT: B 125 ASP cc_start: 0.7265 (m-30) cc_final: 0.6816 (m-30) REVERT: B 127 GLN cc_start: 0.6967 (tt0) cc_final: 0.6587 (tt0) REVERT: B 131 ASN cc_start: 0.7776 (m-40) cc_final: 0.7496 (m110) REVERT: B 132 THR cc_start: 0.7883 (OUTLIER) cc_final: 0.7090 (t) REVERT: B 142 GLU cc_start: 0.7849 (pt0) cc_final: 0.7489 (pt0) REVERT: B 144 GLU cc_start: 0.7435 (pm20) cc_final: 0.6819 (pm20) REVERT: B 145 ILE cc_start: 0.8726 (mm) cc_final: 0.8391 (mm) REVERT: B 150 LEU cc_start: 0.8614 (mp) cc_final: 0.8354 (mp) REVERT: B 163 LYS cc_start: 0.8628 (mttt) cc_final: 0.8191 (mttt) REVERT: B 178 ASP cc_start: 0.6249 (t0) cc_final: 0.5830 (t0) REVERT: B 181 ASN cc_start: 0.7894 (m-40) cc_final: 0.7367 (m-40) REVERT: B 201 LYS cc_start: 0.8484 (mtpt) cc_final: 0.8180 (mtpt) REVERT: B 213 GLN cc_start: 0.8054 (tm-30) cc_final: 0.6844 (tm-30) REVERT: B 215 ASP cc_start: 0.6962 (m-30) cc_final: 0.6592 (m-30) REVERT: B 237 ASP cc_start: 0.8593 (t0) cc_final: 0.8108 (t0) REVERT: B 274 ARG cc_start: 0.7911 (mtt-85) cc_final: 0.7202 (mtt-85) REVERT: B 319 MET cc_start: 0.3193 (mmt) cc_final: 0.2927 (mmt) REVERT: B 350 GLN cc_start: 0.7708 (mm-40) cc_final: 0.7496 (mm-40) REVERT: B 353 PHE cc_start: 0.7995 (p90) cc_final: 0.7677 (p90) REVERT: B 387 LYS cc_start: 0.8412 (ttpt) cc_final: 0.7822 (ttmm) REVERT: B 397 ARG cc_start: 0.8609 (ptp90) cc_final: 0.8317 (ptp-110) REVERT: B 404 GLN cc_start: 0.7129 (pp30) cc_final: 0.6393 (pp30) REVERT: B 408 ARG cc_start: 0.7366 (mmt90) cc_final: 0.5521 (tpt90) REVERT: B 411 GLU cc_start: 0.7762 (mp0) cc_final: 0.7353 (mp0) REVERT: B 417 ASN cc_start: 0.7840 (t0) cc_final: 0.7374 (t0) REVERT: B 446 ASN cc_start: 0.8387 (m-40) cc_final: 0.7944 (m-40) REVERT: B 479 LYS cc_start: 0.8539 (mttm) cc_final: 0.8282 (mttm) REVERT: B 481 ARG cc_start: 0.8691 (mmm-85) cc_final: 0.8335 (mmm-85) REVERT: B 510 TYR cc_start: 0.7951 (t80) cc_final: 0.7405 (t80) REVERT: B 524 TYR cc_start: 0.8465 (p90) cc_final: 0.8145 (p90) REVERT: B 530 LYS cc_start: 0.8588 (ptmt) cc_final: 0.7661 (ptmt) REVERT: B 532 LYS cc_start: 0.8211 (mtmt) cc_final: 0.7865 (mtpp) REVERT: B 538 LYS cc_start: 0.8648 (tttp) cc_final: 0.8441 (tttp) REVERT: B 550 GLN cc_start: 0.8379 (mm-40) cc_final: 0.7980 (mm-40) REVERT: B 570 LYS cc_start: 0.7597 (ptpt) cc_final: 0.6942 (ptpt) REVERT: B 574 GLU cc_start: 0.6894 (mm-30) cc_final: 0.6496 (mm-30) outliers start: 134 outliers final: 95 residues processed: 1700 average time/residue: 0.4657 time to fit residues: 1236.7650 Evaluate side-chains 1714 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1606 time to evaluate : 3.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 556 ASP Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 490 CYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 77 GLU Chi-restraints excluded: chain C residue 78 ASN Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 256 ARG Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 497 GLN Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 383 GLN Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 526 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 128 LEU Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 443 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 548 ILE Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 151 LYS Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 383 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 519 SER Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 333 optimal weight: 0.7980 chunk 227 optimal weight: 9.9990 chunk 5 optimal weight: 0.9990 chunk 297 optimal weight: 9.9990 chunk 165 optimal weight: 7.9990 chunk 341 optimal weight: 7.9990 chunk 276 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 204 optimal weight: 10.0000 chunk 359 optimal weight: 20.0000 chunk 100 optimal weight: 0.9980 overall best weight: 3.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 242 GLN ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 302 ASN E 446 ASN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 416 GLN ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 GLN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 491 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7250 moved from start: 0.2814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 33700 Z= 0.315 Angle : 0.587 8.104 46093 Z= 0.298 Chirality : 0.045 0.201 5018 Planarity : 0.005 0.064 6057 Dihedral : 5.519 61.093 4483 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 4.90 % Allowed : 21.07 % Favored : 74.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % 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: -0.56 (0.13), residues: 3911 helix: -0.02 (0.41), residues: 129 sheet: -0.22 (0.16), residues: 971 loop : -0.42 (0.11), residues: 2811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP I 529 HIS 0.006 0.001 HIS B 384 PHE 0.034 0.002 PHE D 353 TYR 0.033 0.002 TYR I 464 ARG 0.007 0.001 ARG F 191 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1834 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1663 time to evaluate : 3.476 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: G 59 VAL cc_start: 0.8591 (t) cc_final: 0.8122 (m) REVERT: G 60 GLU cc_start: 0.7624 (tt0) cc_final: 0.7293 (tt0) REVERT: G 71 LEU cc_start: 0.8322 (tp) cc_final: 0.8106 (tp) REVERT: G 79 TYR cc_start: 0.8728 (m-80) cc_final: 0.7943 (m-10) REVERT: G 87 MET cc_start: 0.7874 (tpp) cc_final: 0.7661 (tpp) REVERT: G 95 ASN cc_start: 0.7845 (m-40) cc_final: 0.7336 (m110) REVERT: G 100 ASP cc_start: 0.7093 (m-30) cc_final: 0.6545 (m-30) REVERT: G 101 ILE cc_start: 0.8147 (mt) cc_final: 0.7932 (mt) REVERT: G 120 TRP cc_start: 0.8420 (m100) cc_final: 0.7780 (m100) REVERT: G 125 ASP cc_start: 0.7304 (m-30) cc_final: 0.6935 (m-30) REVERT: G 142 GLU cc_start: 0.8064 (pt0) cc_final: 0.7513 (pt0) REVERT: G 143 GLN cc_start: 0.8135 (OUTLIER) cc_final: 0.7756 (mt0) REVERT: G 144 GLU cc_start: 0.7196 (pm20) cc_final: 0.6911 (pm20) REVERT: G 173 LEU cc_start: 0.8465 (tp) cc_final: 0.8251 (tp) REVERT: G 174 MET cc_start: 0.7712 (mtp) cc_final: 0.6458 (mtp) REVERT: G 190 MET cc_start: 0.7888 (mtm) cc_final: 0.7457 (mtm) REVERT: G 207 PRO cc_start: 0.8759 (Cg_exo) cc_final: 0.8435 (Cg_endo) REVERT: G 244 TYR cc_start: 0.7783 (m-80) cc_final: 0.7478 (m-80) REVERT: G 247 GLU cc_start: 0.7672 (mp0) cc_final: 0.7298 (mp0) REVERT: G 253 HIS cc_start: 0.8355 (m90) cc_final: 0.7964 (m170) REVERT: G 259 ASP cc_start: 0.6712 (m-30) cc_final: 0.6428 (m-30) REVERT: G 297 SER cc_start: 0.7824 (p) cc_final: 0.7551 (p) REVERT: G 303 PHE cc_start: 0.8760 (m-80) cc_final: 0.8437 (m-80) REVERT: G 311 ASP cc_start: 0.7622 (p0) cc_final: 0.7160 (p0) REVERT: G 319 MET cc_start: 0.7706 (mmm) cc_final: 0.7143 (mmm) REVERT: G 335 GLU cc_start: 0.7100 (tt0) cc_final: 0.6571 (tt0) REVERT: G 350 GLN cc_start: 0.7759 (mt0) cc_final: 0.7058 (mt0) REVERT: G 380 PHE cc_start: 0.7820 (p90) cc_final: 0.7369 (p90) REVERT: G 382 ARG cc_start: 0.6018 (mtp180) cc_final: 0.5533 (mtp180) REVERT: G 383 GLN cc_start: 0.7846 (mt0) cc_final: 0.7487 (tt0) REVERT: G 396 GLU cc_start: 0.7576 (tt0) cc_final: 0.7266 (tt0) REVERT: G 417 ASN cc_start: 0.8358 (t0) cc_final: 0.8013 (t0) REVERT: G 429 VAL cc_start: 0.8675 (t) cc_final: 0.8467 (p) REVERT: G 446 ASN cc_start: 0.8294 (m-40) cc_final: 0.8050 (m-40) REVERT: G 457 LEU cc_start: 0.7868 (mt) cc_final: 0.7613 (mt) REVERT: G 475 ASP cc_start: 0.8404 (t0) cc_final: 0.7695 (t0) REVERT: G 489 VAL cc_start: 0.8443 (m) cc_final: 0.8158 (p) REVERT: G 501 LYS cc_start: 0.8100 (tttt) cc_final: 0.7002 (ttpp) REVERT: G 530 LYS cc_start: 0.8075 (tmmt) cc_final: 0.7278 (ttmt) REVERT: G 538 LYS cc_start: 0.7974 (tttp) cc_final: 0.7597 (tttp) REVERT: G 569 MET cc_start: 0.7396 (tmm) cc_final: 0.7095 (tmm) REVERT: G 570 LYS cc_start: 0.8201 (ptpt) cc_final: 0.7583 (ptpt) REVERT: G 575 LYS cc_start: 0.7989 (mmtm) cc_final: 0.7392 (mmtm) REVERT: G 577 GLN cc_start: 0.8107 (mt0) cc_final: 0.7621 (mt0) REVERT: G 582 LYS cc_start: 0.8541 (pmtt) cc_final: 0.8102 (pmtt) REVERT: A 47 ASN cc_start: 0.7937 (t0) cc_final: 0.7592 (t0) REVERT: A 52 LYS cc_start: 0.8102 (ttmm) cc_final: 0.7723 (ttmm) REVERT: A 73 MET cc_start: 0.7347 (ptt) cc_final: 0.7139 (ptt) REVERT: A 100 ASP cc_start: 0.7233 (OUTLIER) cc_final: 0.6821 (t70) REVERT: A 111 LEU cc_start: 0.8610 (tp) cc_final: 0.8409 (tt) REVERT: A 144 GLU cc_start: 0.6946 (pm20) cc_final: 0.6383 (pm20) REVERT: A 150 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8076 (mp) REVERT: A 151 LYS cc_start: 0.8053 (mtmm) cc_final: 0.7622 (mtmm) REVERT: A 183 MET cc_start: 0.7786 (mmm) cc_final: 0.7490 (mmm) REVERT: A 194 THR cc_start: 0.8583 (OUTLIER) cc_final: 0.8228 (p) REVERT: A 201 LYS cc_start: 0.8431 (mtpp) cc_final: 0.8020 (mtpp) REVERT: A 216 ARG cc_start: 0.7473 (tpt-90) cc_final: 0.7124 (tpt-90) REVERT: A 234 HIS cc_start: 0.7945 (m170) cc_final: 0.7438 (m170) REVERT: A 237 ASP cc_start: 0.8097 (t0) cc_final: 0.7680 (t0) REVERT: A 259 ASP cc_start: 0.6943 (m-30) cc_final: 0.6481 (m-30) REVERT: A 275 LEU cc_start: 0.8512 (mt) cc_final: 0.8186 (mp) REVERT: A 312 LYS cc_start: 0.8689 (mmmm) cc_final: 0.8235 (mmmm) REVERT: A 319 MET cc_start: 0.7775 (mtp) cc_final: 0.7223 (mtp) REVERT: A 335 GLU cc_start: 0.7270 (tt0) cc_final: 0.6710 (tt0) REVERT: A 345 PHE cc_start: 0.8286 (m-80) cc_final: 0.7813 (m-80) REVERT: A 346 GLU cc_start: 0.6787 (mt-10) cc_final: 0.5902 (mt-10) REVERT: A 350 GLN cc_start: 0.8382 (mt0) cc_final: 0.8042 (mt0) REVERT: A 353 PHE cc_start: 0.8430 (p90) cc_final: 0.7968 (p90) REVERT: A 400 TYR cc_start: 0.8312 (t80) cc_final: 0.7938 (t80) REVERT: A 404 GLN cc_start: 0.7618 (pt0) cc_final: 0.6977 (tt0) REVERT: A 430 LEU cc_start: 0.8572 (tp) cc_final: 0.8292 (tp) REVERT: A 433 THR cc_start: 0.8486 (p) cc_final: 0.8001 (t) REVERT: A 448 PHE cc_start: 0.8267 (t80) cc_final: 0.7957 (t80) REVERT: A 473 GLU cc_start: 0.7336 (mm-30) cc_final: 0.6632 (mm-30) REVERT: A 510 TYR cc_start: 0.8080 (t80) cc_final: 0.7746 (t80) REVERT: A 519 SER cc_start: 0.8741 (t) cc_final: 0.8238 (p) REVERT: A 538 LYS cc_start: 0.8327 (ttmm) cc_final: 0.7933 (ttmm) REVERT: E 52 LYS cc_start: 0.8384 (ttmm) cc_final: 0.8133 (ttmm) REVERT: E 65 SER cc_start: 0.8405 (t) cc_final: 0.8087 (t) REVERT: E 92 VAL cc_start: 0.8825 (t) cc_final: 0.8536 (p) REVERT: E 100 ASP cc_start: 0.7237 (t0) cc_final: 0.6659 (t0) REVERT: E 131 ASN cc_start: 0.8095 (m-40) cc_final: 0.7647 (m-40) REVERT: E 142 GLU cc_start: 0.7419 (pt0) cc_final: 0.6886 (pt0) REVERT: E 178 ASP cc_start: 0.6721 (t0) cc_final: 0.6340 (t0) REVERT: E 191 ARG cc_start: 0.4515 (mtt180) cc_final: 0.2373 (mmt90) REVERT: E 193 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6683 (mp0) REVERT: E 198 TYR cc_start: 0.8392 (m-80) cc_final: 0.8046 (m-80) REVERT: E 201 LYS cc_start: 0.8672 (mtpp) cc_final: 0.8416 (mtpp) REVERT: E 213 GLN cc_start: 0.8155 (tm-30) cc_final: 0.7537 (tm-30) REVERT: E 214 TRP cc_start: 0.8522 (p90) cc_final: 0.7829 (p90) REVERT: E 247 GLU cc_start: 0.7124 (mp0) cc_final: 0.6899 (mp0) REVERT: E 253 HIS cc_start: 0.8497 (m90) cc_final: 0.8236 (m-70) REVERT: E 259 ASP cc_start: 0.6524 (m-30) cc_final: 0.6090 (m-30) REVERT: E 279 TRP cc_start: 0.8769 (p-90) cc_final: 0.8561 (p-90) REVERT: E 314 ARG cc_start: 0.5721 (mtp180) cc_final: 0.2649 (tpt90) REVERT: E 321 ASN cc_start: 0.7664 (p0) cc_final: 0.7456 (p0) REVERT: E 346 GLU cc_start: 0.7662 (mp0) cc_final: 0.7178 (mp0) REVERT: E 387 LYS cc_start: 0.8509 (ttpt) cc_final: 0.8283 (ttpt) REVERT: E 389 THR cc_start: 0.8492 (p) cc_final: 0.8093 (t) REVERT: E 411 GLU cc_start: 0.7974 (mp0) cc_final: 0.7670 (mp0) REVERT: E 413 ASP cc_start: 0.6133 (t0) cc_final: 0.5680 (t0) REVERT: E 420 PHE cc_start: 0.8063 (t80) cc_final: 0.7814 (t80) REVERT: E 451 TYR cc_start: 0.3444 (OUTLIER) cc_final: 0.2351 (t80) REVERT: E 473 GLU cc_start: 0.7431 (mm-30) cc_final: 0.7000 (mm-30) REVERT: E 491 GLN cc_start: 0.8873 (mm-40) cc_final: 0.8371 (mm110) REVERT: E 501 LYS cc_start: 0.8031 (tttt) cc_final: 0.7669 (tttp) REVERT: E 524 TYR cc_start: 0.8253 (p90) cc_final: 0.7476 (p90) REVERT: E 538 LYS cc_start: 0.8211 (ttmm) cc_final: 0.7990 (ttmm) REVERT: E 544 THR cc_start: 0.7752 (p) cc_final: 0.7520 (p) REVERT: E 546 ASN cc_start: 0.8586 (p0) cc_final: 0.8146 (p0) REVERT: E 575 LYS cc_start: 0.8419 (mmtm) cc_final: 0.8136 (mmtm) REVERT: E 582 LYS cc_start: 0.3556 (tttt) cc_final: 0.2425 (ttmt) REVERT: F 52 LYS cc_start: 0.8482 (ttpp) cc_final: 0.8063 (ttpp) REVERT: F 80 ARG cc_start: 0.6444 (tpt170) cc_final: 0.5805 (tpt170) REVERT: F 81 ARG cc_start: 0.5667 (ptp-170) cc_final: 0.3978 (ptp-170) REVERT: F 127 GLN cc_start: 0.8324 (OUTLIER) cc_final: 0.7834 (tp-100) REVERT: F 129 ILE cc_start: 0.8958 (mt) cc_final: 0.7876 (mt) REVERT: F 133 MET cc_start: 0.7731 (mpp) cc_final: 0.7146 (mpp) REVERT: F 135 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7223 (mt-10) REVERT: F 145 ILE cc_start: 0.8760 (mt) cc_final: 0.8486 (mt) REVERT: F 147 ASN cc_start: 0.8112 (m-40) cc_final: 0.7783 (m-40) REVERT: F 166 ASN cc_start: 0.8446 (t0) cc_final: 0.8025 (t0) REVERT: F 186 THR cc_start: 0.8436 (p) cc_final: 0.8191 (p) REVERT: F 201 LYS cc_start: 0.8245 (mtpt) cc_final: 0.8012 (mtpt) REVERT: F 210 TYR cc_start: 0.8113 (p90) cc_final: 0.7757 (p90) REVERT: F 213 GLN cc_start: 0.8230 (tm-30) cc_final: 0.7149 (tm-30) REVERT: F 215 ASP cc_start: 0.7270 (m-30) cc_final: 0.6873 (m-30) REVERT: F 230 THR cc_start: 0.8441 (OUTLIER) cc_final: 0.7967 (p) REVERT: F 236 THR cc_start: 0.8545 (p) cc_final: 0.7662 (m) REVERT: F 254 LEU cc_start: 0.8500 (mp) cc_final: 0.8192 (mm) REVERT: F 265 THR cc_start: 0.8151 (m) cc_final: 0.7761 (p) REVERT: F 271 LYS cc_start: 0.8262 (mtpp) cc_final: 0.8046 (mtpp) REVERT: F 302 ASN cc_start: 0.7671 (OUTLIER) cc_final: 0.7302 (p0) REVERT: F 309 GLN cc_start: 0.7394 (mt0) cc_final: 0.7029 (mt0) REVERT: F 323 ASN cc_start: 0.8507 (m-40) cc_final: 0.8269 (m-40) REVERT: F 327 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7058 (mt-10) REVERT: F 335 GLU cc_start: 0.7348 (tt0) cc_final: 0.6972 (tt0) REVERT: F 350 GLN cc_start: 0.8151 (mt0) cc_final: 0.7338 (mt0) REVERT: F 380 PHE cc_start: 0.8028 (p90) cc_final: 0.7611 (p90) REVERT: F 386 GLN cc_start: 0.7728 (tt0) cc_final: 0.7501 (tt0) REVERT: F 396 GLU cc_start: 0.7457 (tt0) cc_final: 0.7248 (tt0) REVERT: F 403 HIS cc_start: 0.8184 (m-70) cc_final: 0.7909 (m-70) REVERT: F 411 GLU cc_start: 0.7895 (mp0) cc_final: 0.7365 (mp0) REVERT: F 428 ASN cc_start: 0.8367 (m110) cc_final: 0.8131 (m110) REVERT: F 448 PHE cc_start: 0.8017 (t80) cc_final: 0.7237 (t80) REVERT: F 470 TRP cc_start: 0.8090 (p90) cc_final: 0.7774 (p90) REVERT: F 501 LYS cc_start: 0.8134 (ttpt) cc_final: 0.7923 (ttpp) REVERT: F 511 ASP cc_start: 0.7483 (m-30) cc_final: 0.7273 (m-30) REVERT: F 532 LYS cc_start: 0.8702 (ttpp) cc_final: 0.8469 (ttmm) REVERT: F 536 LYS cc_start: 0.7787 (mtpp) cc_final: 0.7333 (mtpp) REVERT: F 538 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8203 (mtpp) REVERT: F 554 ASN cc_start: 0.7717 (p0) cc_final: 0.7383 (p0) REVERT: F 562 VAL cc_start: 0.8509 (m) cc_final: 0.8282 (p) REVERT: F 569 MET cc_start: 0.7038 (mmm) cc_final: 0.6695 (tmm) REVERT: F 582 LYS cc_start: 0.8684 (ptmt) cc_final: 0.8349 (ptmt) REVERT: F 583 LEU cc_start: 0.8973 (tt) cc_final: 0.8722 (tp) REVERT: C 45 PHE cc_start: 0.8431 (t80) cc_final: 0.8187 (t80) REVERT: C 48 GLN cc_start: 0.7866 (mt0) cc_final: 0.7256 (mt0) REVERT: C 50 GLU cc_start: 0.7579 (mt-10) cc_final: 0.7108 (mt-10) REVERT: C 60 GLU cc_start: 0.7470 (tt0) cc_final: 0.7232 (tt0) REVERT: C 75 GLU cc_start: 0.7848 (mt-10) cc_final: 0.7466 (mt-10) REVERT: C 95 ASN cc_start: 0.7907 (m-40) cc_final: 0.7470 (m-40) REVERT: C 113 ASP cc_start: 0.7472 (t0) cc_final: 0.7214 (t0) REVERT: C 120 TRP cc_start: 0.8085 (m100) cc_final: 0.7757 (m100) REVERT: C 142 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6578 (mp0) REVERT: C 143 GLN cc_start: 0.7950 (mt0) cc_final: 0.7536 (mt0) REVERT: C 144 GLU cc_start: 0.7453 (mt-10) cc_final: 0.5899 (mt-10) REVERT: C 151 LYS cc_start: 0.7916 (mttm) cc_final: 0.7414 (mttm) REVERT: C 154 SER cc_start: 0.8461 (t) cc_final: 0.8158 (p) REVERT: C 165 TYR cc_start: 0.8447 (m-80) cc_final: 0.8214 (m-10) REVERT: C 168 ASP cc_start: 0.6740 (t0) cc_final: 0.6417 (t0) REVERT: C 174 MET cc_start: 0.7196 (mtp) cc_final: 0.6669 (mtp) REVERT: C 183 MET cc_start: 0.7573 (mmm) cc_final: 0.7343 (mmm) REVERT: C 190 MET cc_start: 0.7800 (tpp) cc_final: 0.7138 (tpp) REVERT: C 201 LYS cc_start: 0.8543 (mtpt) cc_final: 0.8119 (mtpt) REVERT: C 215 ASP cc_start: 0.6843 (m-30) cc_final: 0.6343 (m-30) REVERT: C 237 ASP cc_start: 0.7290 (t0) cc_final: 0.6895 (t0) REVERT: C 268 PHE cc_start: 0.8097 (m-80) cc_final: 0.7842 (m-10) REVERT: C 393 GLU cc_start: 0.7208 (pt0) cc_final: 0.6926 (pt0) REVERT: C 488 PHE cc_start: 0.8330 (m-80) cc_final: 0.7830 (m-80) REVERT: C 501 LYS cc_start: 0.8314 (ttpt) cc_final: 0.7842 (ttpt) REVERT: C 530 LYS cc_start: 0.8192 (tmmt) cc_final: 0.7433 (tmmt) REVERT: C 558 GLN cc_start: 0.8335 (pt0) cc_final: 0.7901 (pm20) REVERT: C 565 ASN cc_start: 0.8255 (p0) cc_final: 0.7899 (p0) REVERT: D 52 LYS cc_start: 0.8616 (ttmm) cc_final: 0.8318 (ttmm) REVERT: D 60 GLU cc_start: 0.7373 (tt0) cc_final: 0.6990 (tt0) REVERT: D 62 THR cc_start: 0.7346 (OUTLIER) cc_final: 0.7091 (t) REVERT: D 75 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7176 (mt-10) REVERT: D 89 LYS cc_start: 0.8579 (OUTLIER) cc_final: 0.8289 (ttmt) REVERT: D 107 THR cc_start: 0.8450 (m) cc_final: 0.8040 (t) REVERT: D 125 ASP cc_start: 0.7447 (m-30) cc_final: 0.6786 (m-30) REVERT: D 128 LEU cc_start: 0.8333 (tp) cc_final: 0.7972 (tp) REVERT: D 129 ILE cc_start: 0.8502 (mt) cc_final: 0.8001 (mt) REVERT: D 133 MET cc_start: 0.7097 (mmt) cc_final: 0.6579 (mmt) REVERT: D 134 SER cc_start: 0.8120 (p) cc_final: 0.7816 (p) REVERT: D 142 GLU cc_start: 0.7764 (pt0) cc_final: 0.7303 (pt0) REVERT: D 144 GLU cc_start: 0.7288 (pm20) cc_final: 0.6553 (pm20) REVERT: D 163 LYS cc_start: 0.8221 (mttt) cc_final: 0.7953 (mttm) REVERT: D 166 ASN cc_start: 0.7388 (m-40) cc_final: 0.7056 (m-40) REVERT: D 193 GLU cc_start: 0.6987 (tp30) cc_final: 0.6182 (tp30) REVERT: D 210 TYR cc_start: 0.8104 (p90) cc_final: 0.7760 (p90) REVERT: D 241 VAL cc_start: 0.8108 (t) cc_final: 0.7853 (p) REVERT: D 242 GLN cc_start: 0.8101 (tt0) cc_final: 0.7606 (tt0) REVERT: D 245 THR cc_start: 0.8446 (OUTLIER) cc_final: 0.8188 (p) REVERT: D 259 ASP cc_start: 0.6523 (m-30) cc_final: 0.6023 (m-30) REVERT: D 269 ASP cc_start: 0.7287 (p0) cc_final: 0.6823 (p0) REVERT: D 271 LYS cc_start: 0.8185 (mtpp) cc_final: 0.7895 (mtpp) REVERT: D 354 LYS cc_start: 0.8301 (tptm) cc_final: 0.7926 (tptm) REVERT: D 377 ARG cc_start: 0.8299 (ttt90) cc_final: 0.8064 (ttm-80) REVERT: D 382 ARG cc_start: 0.7625 (mtm-85) cc_final: 0.6789 (mtm-85) REVERT: D 387 LYS cc_start: 0.8584 (ttmt) cc_final: 0.8381 (ttmt) REVERT: D 396 GLU cc_start: 0.7662 (tt0) cc_final: 0.7117 (tt0) REVERT: D 511 ASP cc_start: 0.7827 (m-30) cc_final: 0.7615 (m-30) REVERT: D 532 LYS cc_start: 0.8250 (tttt) cc_final: 0.7990 (tttt) REVERT: D 536 LYS cc_start: 0.7932 (ttpp) cc_final: 0.7506 (ttpp) REVERT: D 550 GLN cc_start: 0.7546 (mm-40) cc_final: 0.7155 (mm-40) REVERT: D 565 ASN cc_start: 0.8031 (p0) cc_final: 0.7684 (p0) REVERT: D 569 MET cc_start: 0.7077 (mmm) cc_final: 0.6669 (mmm) REVERT: D 570 LYS cc_start: 0.8312 (ptpt) cc_final: 0.7843 (ptpt) REVERT: I 60 GLU cc_start: 0.7540 (tt0) cc_final: 0.7323 (tt0) REVERT: I 89 LYS cc_start: 0.8408 (tppt) cc_final: 0.8012 (tppt) REVERT: I 115 ASN cc_start: 0.8152 (t0) cc_final: 0.7772 (t0) REVERT: I 126 TRP cc_start: 0.8513 (t-100) cc_final: 0.8274 (t-100) REVERT: I 128 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8308 (tt) REVERT: I 132 THR cc_start: 0.7825 (p) cc_final: 0.7420 (p) REVERT: I 144 GLU cc_start: 0.7814 (pt0) cc_final: 0.7401 (pt0) REVERT: I 146 PHE cc_start: 0.8270 (p90) cc_final: 0.7962 (p90) REVERT: I 165 TYR cc_start: 0.8338 (m-80) cc_final: 0.8104 (m-10) REVERT: I 177 LEU cc_start: 0.8359 (tp) cc_final: 0.8032 (tp) REVERT: I 185 PHE cc_start: 0.8140 (t80) cc_final: 0.7690 (t80) REVERT: I 198 TYR cc_start: 0.7857 (m-80) cc_final: 0.7557 (m-80) REVERT: I 201 LYS cc_start: 0.8718 (mtpt) cc_final: 0.8382 (mtpt) REVERT: I 209 ARG cc_start: 0.3164 (mtt180) cc_final: 0.2469 (ptm160) REVERT: I 211 TYR cc_start: 0.4980 (m-10) cc_final: 0.4374 (m-10) REVERT: I 283 ARG cc_start: 0.7754 (tpp80) cc_final: 0.7444 (tpp80) REVERT: I 302 ASN cc_start: 0.8168 (m-40) cc_final: 0.7713 (m110) REVERT: I 310 GLN cc_start: 0.8158 (mt0) cc_final: 0.7654 (mt0) REVERT: I 319 MET cc_start: 0.7175 (mtp) cc_final: 0.6751 (mtp) REVERT: I 327 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7394 (mm-30) REVERT: I 377 ARG cc_start: 0.8368 (ttt90) cc_final: 0.8030 (ttt90) REVERT: I 378 TYR cc_start: 0.8468 (m-80) cc_final: 0.8193 (m-80) REVERT: I 380 PHE cc_start: 0.7407 (p90) cc_final: 0.6048 (p90) REVERT: I 396 GLU cc_start: 0.7401 (tt0) cc_final: 0.6892 (tt0) REVERT: I 404 GLN cc_start: 0.7696 (pp30) cc_final: 0.7176 (pp30) REVERT: I 414 TRP cc_start: 0.8365 (p-90) cc_final: 0.6976 (p-90) REVERT: I 415 ILE cc_start: 0.8392 (mt) cc_final: 0.7668 (mt) REVERT: I 416 GLN cc_start: 0.7853 (pt0) cc_final: 0.7540 (pt0) REVERT: I 436 ILE cc_start: 0.8519 (mm) cc_final: 0.8273 (mm) REVERT: I 443 ASN cc_start: 0.7741 (OUTLIER) cc_final: 0.7261 (p0) REVERT: I 451 TYR cc_start: 0.8473 (t80) cc_final: 0.7954 (t80) REVERT: I 463 VAL cc_start: 0.8615 (OUTLIER) cc_final: 0.8326 (m) REVERT: I 472 LYS cc_start: 0.8057 (tttt) cc_final: 0.7642 (tttt) REVERT: I 479 LYS cc_start: 0.8576 (mttm) cc_final: 0.8066 (mttm) REVERT: I 501 LYS cc_start: 0.7717 (ttpp) cc_final: 0.7420 (ttpp) REVERT: I 532 LYS cc_start: 0.7962 (ttmm) cc_final: 0.7622 (ttmm) REVERT: I 538 LYS cc_start: 0.7925 (tttp) cc_final: 0.7541 (tttp) REVERT: I 559 PHE cc_start: 0.8702 (m-80) cc_final: 0.8414 (m-10) REVERT: I 560 ASN cc_start: 0.8200 (m-40) cc_final: 0.7492 (m110) REVERT: I 561 TYR cc_start: 0.8219 (m-80) cc_final: 0.7495 (m-80) REVERT: I 569 MET cc_start: 0.6671 (mmm) cc_final: 0.6277 (mmm) REVERT: I 582 LYS cc_start: 0.8308 (pttm) cc_final: 0.7962 (pttm) REVERT: B 52 LYS cc_start: 0.8382 (ttmm) cc_final: 0.8017 (ttmm) REVERT: B 62 THR cc_start: 0.8572 (m) cc_final: 0.8008 (p) REVERT: B 92 VAL cc_start: 0.8369 (t) cc_final: 0.8074 (p) REVERT: B 104 GLN cc_start: 0.8173 (pt0) cc_final: 0.7837 (pt0) REVERT: B 113 ASP cc_start: 0.7364 (t0) cc_final: 0.6915 (t0) REVERT: B 125 ASP cc_start: 0.7349 (m-30) cc_final: 0.6866 (m-30) REVERT: B 127 GLN cc_start: 0.7083 (tt0) cc_final: 0.6684 (tt0) REVERT: B 131 ASN cc_start: 0.7823 (m-40) cc_final: 0.7525 (m110) REVERT: B 132 THR cc_start: 0.7912 (OUTLIER) cc_final: 0.7653 (m) REVERT: B 142 GLU cc_start: 0.7740 (pt0) cc_final: 0.7504 (pt0) REVERT: B 144 GLU cc_start: 0.7470 (pm20) cc_final: 0.6837 (pm20) REVERT: B 145 ILE cc_start: 0.8811 (mm) cc_final: 0.8481 (mm) REVERT: B 163 LYS cc_start: 0.8621 (mttt) cc_final: 0.8201 (mttt) REVERT: B 178 ASP cc_start: 0.6293 (t0) cc_final: 0.5866 (t0) REVERT: B 181 ASN cc_start: 0.8024 (m-40) cc_final: 0.7645 (m-40) REVERT: B 201 LYS cc_start: 0.8503 (mtpt) cc_final: 0.8127 (mtpt) REVERT: B 213 GLN cc_start: 0.8115 (tm-30) cc_final: 0.6924 (tm-30) REVERT: B 215 ASP cc_start: 0.7053 (m-30) cc_final: 0.6588 (m-30) REVERT: B 237 ASP cc_start: 0.8608 (t0) cc_final: 0.8137 (t0) REVERT: B 239 ASP cc_start: 0.7512 (m-30) cc_final: 0.6990 (m-30) REVERT: B 274 ARG cc_start: 0.7928 (mtt-85) cc_final: 0.7394 (mtt-85) REVERT: B 350 GLN cc_start: 0.7772 (mm-40) cc_final: 0.7524 (mm-40) REVERT: B 353 PHE cc_start: 0.8075 (p90) cc_final: 0.7737 (p90) REVERT: B 377 ARG cc_start: 0.8526 (tpt170) cc_final: 0.8019 (tpp80) REVERT: B 387 LYS cc_start: 0.8440 (ttpt) cc_final: 0.7872 (ttmm) REVERT: B 396 GLU cc_start: 0.8046 (tp30) cc_final: 0.7804 (tp30) REVERT: B 397 ARG cc_start: 0.8608 (ptp90) cc_final: 0.8319 (ptp-110) REVERT: B 404 GLN cc_start: 0.7070 (pp30) cc_final: 0.6353 (pp30) REVERT: B 408 ARG cc_start: 0.7412 (mmt90) cc_final: 0.5554 (tpt90) REVERT: B 411 GLU cc_start: 0.7796 (mp0) cc_final: 0.7352 (mp0) REVERT: B 446 ASN cc_start: 0.8420 (m-40) cc_final: 0.7952 (m-40) REVERT: B 468 GLN cc_start: 0.7366 (mm-40) cc_final: 0.6787 (mm-40) REVERT: B 473 GLU cc_start: 0.7654 (tp30) cc_final: 0.7332 (tp30) REVERT: B 479 LYS cc_start: 0.8667 (mttm) cc_final: 0.8281 (mttm) REVERT: B 481 ARG cc_start: 0.8683 (mmm-85) cc_final: 0.8262 (mmm-85) REVERT: B 510 TYR cc_start: 0.8015 (t80) cc_final: 0.7471 (t80) REVERT: B 530 LYS cc_start: 0.8492 (ptmt) cc_final: 0.7624 (ptmt) REVERT: B 538 LYS cc_start: 0.8643 (tttp) cc_final: 0.8434 (tttp) REVERT: B 550 GLN cc_start: 0.8413 (mm-40) cc_final: 0.7871 (mm-40) REVERT: B 570 LYS cc_start: 0.7686 (ptpt) cc_final: 0.7105 (ptpt) REVERT: B 574 GLU cc_start: 0.6896 (mm-30) cc_final: 0.6566 (mm-30) outliers start: 171 outliers final: 127 residues processed: 1711 average time/residue: 0.4523 time to fit residues: 1207.8054 Evaluate side-chains 1783 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 1640 time to evaluate : 3.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 326 THR Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 497 GLN Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 100 ASP Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 133 MET Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 180 ASN Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 265 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 431 LEU Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 450 THR Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 518 MET Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 551 MET Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 142 GLU Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 204 ILE Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 239 ASP Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 302 ASN Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 490 CYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain F residue 566 ILE Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 260 GLU Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain C residue 569 MET Chi-restraints excluded: chain C residue 571 ILE Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 556 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 128 LEU Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 443 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 477 ASP Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 548 ILE Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 478 LEU Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 519 SER Chi-restraints excluded: chain B residue 553 ILE Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 134 optimal weight: 0.0020 chunk 360 optimal weight: 30.0000 chunk 79 optimal weight: 6.9990 chunk 234 optimal weight: 0.9980 chunk 98 optimal weight: 10.0000 chunk 400 optimal weight: 5.9990 chunk 332 optimal weight: 2.9990 chunk 185 optimal weight: 8.9990 chunk 33 optimal weight: 10.0000 chunk 132 optimal weight: 9.9990 chunk 210 optimal weight: 0.9980 overall best weight: 2.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN A 375 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 HIS ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 446 ASN E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 560 ASN D 64 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 350 GLN ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS B 242 GLN ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN B 491 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7229 moved from start: 0.3009 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 33700 Z= 0.209 Angle : 0.564 9.415 46093 Z= 0.281 Chirality : 0.044 0.200 5018 Planarity : 0.005 0.062 6057 Dihedral : 5.289 62.755 4483 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 10.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 4.67 % Allowed : 22.36 % Favored : 72.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.13), residues: 3911 helix: 0.28 (0.43), residues: 124 sheet: -0.16 (0.16), residues: 961 loop : -0.34 (0.12), residues: 2826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP I 529 HIS 0.006 0.001 HIS D 277 PHE 0.033 0.002 PHE D 353 TYR 0.043 0.002 TYR G 211 ARG 0.007 0.001 ARG C 520 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1826 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1663 time to evaluate : 3.648 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: G 59 VAL cc_start: 0.8621 (t) cc_final: 0.8116 (m) REVERT: G 60 GLU cc_start: 0.7603 (tt0) cc_final: 0.7317 (tt0) REVERT: G 71 LEU cc_start: 0.8322 (tp) cc_final: 0.8100 (tp) REVERT: G 79 TYR cc_start: 0.8755 (m-80) cc_final: 0.8031 (m-10) REVERT: G 87 MET cc_start: 0.7857 (tpp) cc_final: 0.7605 (tpp) REVERT: G 95 ASN cc_start: 0.7777 (m-40) cc_final: 0.7267 (m110) REVERT: G 98 LEU cc_start: 0.7945 (mm) cc_final: 0.7339 (mm) REVERT: G 100 ASP cc_start: 0.7061 (m-30) cc_final: 0.6501 (m-30) REVERT: G 120 TRP cc_start: 0.8414 (m100) cc_final: 0.7730 (m100) REVERT: G 125 ASP cc_start: 0.7283 (m-30) cc_final: 0.6916 (m-30) REVERT: G 136 LEU cc_start: 0.8582 (tp) cc_final: 0.8324 (tp) REVERT: G 142 GLU cc_start: 0.8046 (pt0) cc_final: 0.7498 (pt0) REVERT: G 143 GLN cc_start: 0.8063 (OUTLIER) cc_final: 0.7774 (mt0) REVERT: G 144 GLU cc_start: 0.7203 (pm20) cc_final: 0.6897 (pm20) REVERT: G 173 LEU cc_start: 0.8439 (tp) cc_final: 0.8169 (tp) REVERT: G 174 MET cc_start: 0.7790 (mtp) cc_final: 0.6749 (mtp) REVERT: G 190 MET cc_start: 0.7877 (mtm) cc_final: 0.7448 (mtm) REVERT: G 207 PRO cc_start: 0.8744 (Cg_exo) cc_final: 0.8459 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7716 (t0) cc_final: 0.7463 (t0) REVERT: G 247 GLU cc_start: 0.7653 (mp0) cc_final: 0.7406 (mp0) REVERT: G 255 LEU cc_start: 0.8409 (mm) cc_final: 0.8170 (mm) REVERT: G 259 ASP cc_start: 0.6593 (m-30) cc_final: 0.6293 (m-30) REVERT: G 297 SER cc_start: 0.7728 (p) cc_final: 0.7441 (p) REVERT: G 303 PHE cc_start: 0.8752 (m-80) cc_final: 0.8536 (m-10) REVERT: G 311 ASP cc_start: 0.7633 (p0) cc_final: 0.7163 (p0) REVERT: G 335 GLU cc_start: 0.7060 (tt0) cc_final: 0.6504 (tt0) REVERT: G 350 GLN cc_start: 0.7746 (mt0) cc_final: 0.7120 (mt0) REVERT: G 380 PHE cc_start: 0.7704 (p90) cc_final: 0.7337 (p90) REVERT: G 382 ARG cc_start: 0.5937 (mtp180) cc_final: 0.5319 (mtp180) REVERT: G 383 GLN cc_start: 0.7812 (mt0) cc_final: 0.7461 (tt0) REVERT: G 396 GLU cc_start: 0.7556 (tt0) cc_final: 0.7268 (tt0) REVERT: G 417 ASN cc_start: 0.8397 (t0) cc_final: 0.8009 (t0) REVERT: G 446 ASN cc_start: 0.8207 (m-40) cc_final: 0.7973 (m-40) REVERT: G 457 LEU cc_start: 0.7851 (mt) cc_final: 0.7580 (mt) REVERT: G 475 ASP cc_start: 0.8376 (t0) cc_final: 0.7675 (t0) REVERT: G 489 VAL cc_start: 0.8421 (m) cc_final: 0.8136 (p) REVERT: G 501 LYS cc_start: 0.8145 (tttt) cc_final: 0.7017 (ttpp) REVERT: G 530 LYS cc_start: 0.8082 (tmmt) cc_final: 0.7243 (ttmt) REVERT: G 538 LYS cc_start: 0.7989 (tttp) cc_final: 0.7620 (tttp) REVERT: G 569 MET cc_start: 0.7430 (tmm) cc_final: 0.7149 (tmm) REVERT: G 570 LYS cc_start: 0.8255 (ptpt) cc_final: 0.7605 (ptpt) REVERT: G 577 GLN cc_start: 0.8085 (mt0) cc_final: 0.7635 (mt0) REVERT: G 582 LYS cc_start: 0.8561 (pmtt) cc_final: 0.8082 (pmtt) REVERT: A 47 ASN cc_start: 0.7920 (t0) cc_final: 0.7608 (t0) REVERT: A 52 LYS cc_start: 0.8084 (ttmm) cc_final: 0.7775 (ttmm) REVERT: A 73 MET cc_start: 0.7331 (ptt) cc_final: 0.7097 (ptt) REVERT: A 100 ASP cc_start: 0.7167 (OUTLIER) cc_final: 0.6672 (t70) REVERT: A 144 GLU cc_start: 0.6948 (pm20) cc_final: 0.6325 (pm20) REVERT: A 150 LEU cc_start: 0.8388 (OUTLIER) cc_final: 0.8103 (mp) REVERT: A 151 LYS cc_start: 0.8066 (mtmm) cc_final: 0.7668 (mtmm) REVERT: A 183 MET cc_start: 0.7740 (mmm) cc_final: 0.7451 (mmm) REVERT: A 194 THR cc_start: 0.8603 (OUTLIER) cc_final: 0.8226 (p) REVERT: A 201 LYS cc_start: 0.8427 (mtpp) cc_final: 0.8049 (mtpp) REVERT: A 216 ARG cc_start: 0.7329 (tpt-90) cc_final: 0.7025 (tpt-90) REVERT: A 234 HIS cc_start: 0.7915 (m170) cc_final: 0.7381 (m170) REVERT: A 237 ASP cc_start: 0.8076 (t0) cc_final: 0.7700 (t0) REVERT: A 243 PHE cc_start: 0.8411 (t80) cc_final: 0.8144 (t80) REVERT: A 259 ASP cc_start: 0.6940 (m-30) cc_final: 0.6598 (m-30) REVERT: A 275 LEU cc_start: 0.8499 (mt) cc_final: 0.8188 (mp) REVERT: A 278 THR cc_start: 0.8759 (p) cc_final: 0.8541 (p) REVERT: A 312 LYS cc_start: 0.8712 (mmmm) cc_final: 0.8283 (mmmm) REVERT: A 313 ARG cc_start: 0.8441 (mtt90) cc_final: 0.7363 (mtt90) REVERT: A 319 MET cc_start: 0.7800 (mtp) cc_final: 0.7216 (mtp) REVERT: A 335 GLU cc_start: 0.7249 (tt0) cc_final: 0.6680 (tt0) REVERT: A 345 PHE cc_start: 0.8203 (m-80) cc_final: 0.8000 (m-80) REVERT: A 350 GLN cc_start: 0.8384 (mt0) cc_final: 0.8015 (mt0) REVERT: A 353 PHE cc_start: 0.8450 (p90) cc_final: 0.8161 (p90) REVERT: A 400 TYR cc_start: 0.8294 (t80) cc_final: 0.7924 (t80) REVERT: A 404 GLN cc_start: 0.7638 (pt0) cc_final: 0.6984 (tt0) REVERT: A 430 LEU cc_start: 0.8564 (tp) cc_final: 0.8279 (tp) REVERT: A 433 THR cc_start: 0.8488 (p) cc_final: 0.8048 (t) REVERT: A 448 PHE cc_start: 0.8194 (t80) cc_final: 0.7919 (t80) REVERT: A 473 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6556 (mm-30) REVERT: A 519 SER cc_start: 0.8734 (t) cc_final: 0.8242 (p) REVERT: A 524 TYR cc_start: 0.8459 (p90) cc_final: 0.7706 (p90) REVERT: A 536 LYS cc_start: 0.7861 (ttpp) cc_final: 0.7646 (ttpp) REVERT: A 538 LYS cc_start: 0.8344 (ttmm) cc_final: 0.7904 (ttmm) REVERT: E 52 LYS cc_start: 0.8329 (ttmm) cc_final: 0.8064 (ttmm) REVERT: E 65 SER cc_start: 0.8363 (t) cc_final: 0.8074 (t) REVERT: E 92 VAL cc_start: 0.8866 (t) cc_final: 0.8568 (p) REVERT: E 100 ASP cc_start: 0.7199 (t0) cc_final: 0.6607 (t0) REVERT: E 131 ASN cc_start: 0.8076 (m-40) cc_final: 0.7610 (m-40) REVERT: E 142 GLU cc_start: 0.7423 (pt0) cc_final: 0.6843 (pt0) REVERT: E 178 ASP cc_start: 0.6626 (t0) cc_final: 0.6277 (t70) REVERT: E 191 ARG cc_start: 0.4341 (mtt180) cc_final: 0.3210 (mmt90) REVERT: E 193 GLU cc_start: 0.7328 (mt-10) cc_final: 0.6740 (mp0) REVERT: E 198 TYR cc_start: 0.8348 (m-80) cc_final: 0.7983 (m-80) REVERT: E 201 LYS cc_start: 0.8660 (mtpp) cc_final: 0.8398 (mtpp) REVERT: E 209 ARG cc_start: 0.8367 (pmt170) cc_final: 0.7467 (ptt180) REVERT: E 213 GLN cc_start: 0.8133 (tm-30) cc_final: 0.7531 (tm-30) REVERT: E 214 TRP cc_start: 0.8493 (p90) cc_final: 0.7847 (p90) REVERT: E 253 HIS cc_start: 0.8437 (m90) cc_final: 0.8196 (m-70) REVERT: E 259 ASP cc_start: 0.6537 (m-30) cc_final: 0.6148 (m-30) REVERT: E 314 ARG cc_start: 0.5599 (mtp180) cc_final: 0.2456 (tpt90) REVERT: E 321 ASN cc_start: 0.7635 (p0) cc_final: 0.7287 (p0) REVERT: E 346 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.7154 (mp0) REVERT: E 387 LYS cc_start: 0.8482 (ttpt) cc_final: 0.8277 (ttpt) REVERT: E 408 ARG cc_start: 0.7568 (tpp80) cc_final: 0.6054 (tpt90) REVERT: E 411 GLU cc_start: 0.7961 (mp0) cc_final: 0.7650 (mp0) REVERT: E 413 ASP cc_start: 0.6131 (t0) cc_final: 0.5746 (t0) REVERT: E 420 PHE cc_start: 0.8040 (t80) cc_final: 0.7804 (t80) REVERT: E 451 TYR cc_start: 0.3488 (OUTLIER) cc_final: 0.2516 (t80) REVERT: E 473 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6963 (mm-30) REVERT: E 491 GLN cc_start: 0.8824 (mm-40) cc_final: 0.8382 (mm110) REVERT: E 501 LYS cc_start: 0.8008 (tttt) cc_final: 0.7664 (tttp) REVERT: E 524 TYR cc_start: 0.8291 (p90) cc_final: 0.7463 (p90) REVERT: E 544 THR cc_start: 0.7793 (p) cc_final: 0.7533 (p) REVERT: E 546 ASN cc_start: 0.8598 (p0) cc_final: 0.8059 (p0) REVERT: E 559 PHE cc_start: 0.8700 (m-80) cc_final: 0.8445 (m-10) REVERT: E 575 LYS cc_start: 0.8376 (mmtm) cc_final: 0.8086 (mmtm) REVERT: E 582 LYS cc_start: 0.3862 (tttt) cc_final: 0.2705 (ttmt) REVERT: F 52 LYS cc_start: 0.8469 (ttpp) cc_final: 0.8027 (ttpp) REVERT: F 81 ARG cc_start: 0.5612 (ptp-170) cc_final: 0.3961 (ptp-170) REVERT: F 95 ASN cc_start: 0.7482 (m-40) cc_final: 0.7231 (m-40) REVERT: F 127 GLN cc_start: 0.8271 (OUTLIER) cc_final: 0.7911 (tp-100) REVERT: F 129 ILE cc_start: 0.8939 (mt) cc_final: 0.7947 (mt) REVERT: F 133 MET cc_start: 0.7751 (mpp) cc_final: 0.7322 (mpp) REVERT: F 135 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7220 (mt-10) REVERT: F 145 ILE cc_start: 0.8714 (mt) cc_final: 0.8417 (mt) REVERT: F 147 ASN cc_start: 0.8172 (m-40) cc_final: 0.7853 (m-40) REVERT: F 166 ASN cc_start: 0.8384 (t0) cc_final: 0.7978 (t0) REVERT: F 186 THR cc_start: 0.8419 (p) cc_final: 0.8204 (p) REVERT: F 201 LYS cc_start: 0.8252 (mtpt) cc_final: 0.8008 (mtpt) REVERT: F 210 TYR cc_start: 0.7970 (p90) cc_final: 0.7623 (p90) REVERT: F 213 GLN cc_start: 0.8147 (tm-30) cc_final: 0.7148 (tm-30) REVERT: F 215 ASP cc_start: 0.7237 (m-30) cc_final: 0.6839 (m-30) REVERT: F 230 THR cc_start: 0.8450 (OUTLIER) cc_final: 0.7985 (p) REVERT: F 236 THR cc_start: 0.8533 (p) cc_final: 0.7641 (m) REVERT: F 237 ASP cc_start: 0.7069 (t0) cc_final: 0.6699 (t0) REVERT: F 254 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8138 (mm) REVERT: F 265 THR cc_start: 0.8118 (m) cc_final: 0.7730 (p) REVERT: F 271 LYS cc_start: 0.8254 (mtpp) cc_final: 0.8029 (mtpp) REVERT: F 302 ASN cc_start: 0.7561 (OUTLIER) cc_final: 0.7201 (p0) REVERT: F 309 GLN cc_start: 0.7323 (mt0) cc_final: 0.6919 (mt0) REVERT: F 323 ASN cc_start: 0.8451 (m-40) cc_final: 0.8170 (m-40) REVERT: F 327 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7002 (mt-10) REVERT: F 335 GLU cc_start: 0.7317 (tt0) cc_final: 0.6929 (tt0) REVERT: F 350 GLN cc_start: 0.8175 (mt0) cc_final: 0.7342 (mt0) REVERT: F 380 PHE cc_start: 0.7960 (p90) cc_final: 0.7560 (p90) REVERT: F 386 GLN cc_start: 0.7569 (tt0) cc_final: 0.7307 (tt0) REVERT: F 396 GLU cc_start: 0.7427 (tt0) cc_final: 0.7178 (tt0) REVERT: F 403 HIS cc_start: 0.8138 (m-70) cc_final: 0.7802 (m-70) REVERT: F 411 GLU cc_start: 0.7870 (mp0) cc_final: 0.7320 (mp0) REVERT: F 428 ASN cc_start: 0.8336 (m110) cc_final: 0.8086 (m110) REVERT: F 470 TRP cc_start: 0.8050 (p90) cc_final: 0.7777 (p90) REVERT: F 473 GLU cc_start: 0.7402 (mm-30) cc_final: 0.6712 (mm-30) REVERT: F 501 LYS cc_start: 0.8139 (ttpt) cc_final: 0.7936 (ttpp) REVERT: F 524 TYR cc_start: 0.8600 (p90) cc_final: 0.8175 (p90) REVERT: F 532 LYS cc_start: 0.8654 (ttpp) cc_final: 0.8365 (ttmm) REVERT: F 536 LYS cc_start: 0.7739 (mtpp) cc_final: 0.7294 (mtpp) REVERT: F 538 LYS cc_start: 0.8563 (OUTLIER) cc_final: 0.8231 (mtpp) REVERT: F 554 ASN cc_start: 0.7730 (p0) cc_final: 0.7394 (p0) REVERT: F 562 VAL cc_start: 0.8515 (m) cc_final: 0.8294 (p) REVERT: F 569 MET cc_start: 0.7108 (mmm) cc_final: 0.6563 (tmm) REVERT: F 582 LYS cc_start: 0.8680 (ptmt) cc_final: 0.8330 (ptmt) REVERT: F 583 LEU cc_start: 0.8987 (tt) cc_final: 0.8753 (tp) REVERT: C 45 PHE cc_start: 0.8365 (t80) cc_final: 0.8112 (t80) REVERT: C 48 GLN cc_start: 0.7860 (mt0) cc_final: 0.7240 (mt0) REVERT: C 50 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7118 (mt-10) REVERT: C 60 GLU cc_start: 0.7482 (tt0) cc_final: 0.7244 (tt0) REVERT: C 75 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7452 (mt-10) REVERT: C 95 ASN cc_start: 0.7876 (m-40) cc_final: 0.7232 (m-40) REVERT: C 113 ASP cc_start: 0.7565 (t0) cc_final: 0.7250 (t0) REVERT: C 142 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6596 (mp0) REVERT: C 144 GLU cc_start: 0.7402 (mt-10) cc_final: 0.6974 (mt-10) REVERT: C 151 LYS cc_start: 0.7915 (mttm) cc_final: 0.7405 (mttm) REVERT: C 154 SER cc_start: 0.8432 (t) cc_final: 0.8129 (p) REVERT: C 165 TYR cc_start: 0.8435 (m-80) cc_final: 0.8216 (m-10) REVERT: C 168 ASP cc_start: 0.6614 (t0) cc_final: 0.6303 (t0) REVERT: C 174 MET cc_start: 0.7337 (mtp) cc_final: 0.6779 (mtp) REVERT: C 183 MET cc_start: 0.7562 (mmm) cc_final: 0.7333 (mmm) REVERT: C 190 MET cc_start: 0.7797 (tpp) cc_final: 0.7137 (tpp) REVERT: C 201 LYS cc_start: 0.8493 (mtpt) cc_final: 0.8107 (mtpt) REVERT: C 206 THR cc_start: 0.8459 (t) cc_final: 0.8070 (m) REVERT: C 212 PHE cc_start: 0.8361 (t80) cc_final: 0.7872 (t80) REVERT: C 215 ASP cc_start: 0.6821 (m-30) cc_final: 0.6528 (m-30) REVERT: C 237 ASP cc_start: 0.7254 (t0) cc_final: 0.6909 (t0) REVERT: C 268 PHE cc_start: 0.8052 (m-80) cc_final: 0.7824 (m-80) REVERT: C 349 THR cc_start: 0.8349 (p) cc_final: 0.7993 (t) REVERT: C 393 GLU cc_start: 0.7208 (pt0) cc_final: 0.6911 (pt0) REVERT: C 488 PHE cc_start: 0.8286 (m-80) cc_final: 0.7829 (m-80) REVERT: C 501 LYS cc_start: 0.8360 (ttpt) cc_final: 0.7860 (ttpt) REVERT: C 558 GLN cc_start: 0.8297 (pt0) cc_final: 0.7893 (pm20) REVERT: C 565 ASN cc_start: 0.8247 (p0) cc_final: 0.7890 (p0) REVERT: D 52 LYS cc_start: 0.8643 (ttmm) cc_final: 0.8375 (ttmm) REVERT: D 60 GLU cc_start: 0.7346 (tt0) cc_final: 0.6954 (tt0) REVERT: D 75 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7126 (mt-10) REVERT: D 89 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.8293 (ttmt) REVERT: D 107 THR cc_start: 0.8447 (m) cc_final: 0.8035 (t) REVERT: D 125 ASP cc_start: 0.7429 (m-30) cc_final: 0.6678 (m-30) REVERT: D 128 LEU cc_start: 0.8278 (tp) cc_final: 0.8022 (tp) REVERT: D 129 ILE cc_start: 0.8478 (mt) cc_final: 0.7960 (mt) REVERT: D 133 MET cc_start: 0.7040 (mmt) cc_final: 0.6543 (mmt) REVERT: D 134 SER cc_start: 0.8107 (p) cc_final: 0.7815 (p) REVERT: D 142 GLU cc_start: 0.7727 (pt0) cc_final: 0.7292 (pt0) REVERT: D 144 GLU cc_start: 0.7230 (pm20) cc_final: 0.6471 (pm20) REVERT: D 163 LYS cc_start: 0.8218 (mttt) cc_final: 0.7922 (mttm) REVERT: D 166 ASN cc_start: 0.7349 (m-40) cc_final: 0.7005 (m-40) REVERT: D 193 GLU cc_start: 0.6968 (tp30) cc_final: 0.6126 (tp30) REVERT: D 209 ARG cc_start: 0.5573 (ptt180) cc_final: 0.3559 (ppt170) REVERT: D 210 TYR cc_start: 0.8157 (p90) cc_final: 0.7811 (p90) REVERT: D 241 VAL cc_start: 0.8083 (t) cc_final: 0.7833 (p) REVERT: D 242 GLN cc_start: 0.8112 (tt0) cc_final: 0.7591 (tt0) REVERT: D 245 THR cc_start: 0.8385 (OUTLIER) cc_final: 0.8126 (p) REVERT: D 259 ASP cc_start: 0.6502 (m-30) cc_final: 0.5952 (m-30) REVERT: D 269 ASP cc_start: 0.7302 (p0) cc_final: 0.6807 (p0) REVERT: D 271 LYS cc_start: 0.8181 (mtpp) cc_final: 0.7935 (mtpp) REVERT: D 354 LYS cc_start: 0.8367 (tptm) cc_final: 0.8016 (tptm) REVERT: D 377 ARG cc_start: 0.8236 (ttt90) cc_final: 0.7484 (ttt90) REVERT: D 387 LYS cc_start: 0.8565 (ttmt) cc_final: 0.8325 (ttmt) REVERT: D 396 GLU cc_start: 0.7662 (tt0) cc_final: 0.7122 (tt0) REVERT: D 511 ASP cc_start: 0.7778 (m-30) cc_final: 0.7559 (m-30) REVERT: D 520 ARG cc_start: 0.8674 (mpp80) cc_final: 0.8143 (mpp80) REVERT: D 533 LEU cc_start: 0.8256 (tp) cc_final: 0.7954 (tt) REVERT: D 535 PHE cc_start: 0.8435 (m-80) cc_final: 0.8142 (m-10) REVERT: D 536 LYS cc_start: 0.7927 (ttpp) cc_final: 0.7500 (ttpp) REVERT: D 550 GLN cc_start: 0.7538 (mm-40) cc_final: 0.7145 (mm-40) REVERT: D 565 ASN cc_start: 0.8018 (p0) cc_final: 0.7635 (p0) REVERT: D 569 MET cc_start: 0.7085 (mmm) cc_final: 0.6673 (mmm) REVERT: D 570 LYS cc_start: 0.8337 (ptpt) cc_final: 0.7867 (ptpt) REVERT: I 60 GLU cc_start: 0.7530 (tt0) cc_final: 0.7297 (tt0) REVERT: I 89 LYS cc_start: 0.8410 (tppt) cc_final: 0.8044 (tppt) REVERT: I 115 ASN cc_start: 0.8183 (t0) cc_final: 0.7799 (t0) REVERT: I 126 TRP cc_start: 0.8572 (t-100) cc_final: 0.8306 (t-100) REVERT: I 132 THR cc_start: 0.7788 (p) cc_final: 0.7308 (p) REVERT: I 133 MET cc_start: 0.7813 (mmp) cc_final: 0.7489 (mmp) REVERT: I 144 GLU cc_start: 0.7835 (pt0) cc_final: 0.7497 (pt0) REVERT: I 146 PHE cc_start: 0.8291 (p90) cc_final: 0.7998 (p90) REVERT: I 165 TYR cc_start: 0.8371 (m-80) cc_final: 0.8128 (m-10) REVERT: I 177 LEU cc_start: 0.8358 (tp) cc_final: 0.8014 (tp) REVERT: I 185 PHE cc_start: 0.8167 (t80) cc_final: 0.7691 (t80) REVERT: I 198 TYR cc_start: 0.7807 (m-80) cc_final: 0.7535 (m-80) REVERT: I 201 LYS cc_start: 0.8697 (mtpt) cc_final: 0.8384 (mtpt) REVERT: I 209 ARG cc_start: 0.2992 (mtt180) cc_final: 0.2070 (ptm160) REVERT: I 283 ARG cc_start: 0.7614 (tpp80) cc_final: 0.7369 (tpp80) REVERT: I 302 ASN cc_start: 0.8172 (m-40) cc_final: 0.7966 (m-40) REVERT: I 310 GLN cc_start: 0.8120 (mt0) cc_final: 0.7616 (mt0) REVERT: I 319 MET cc_start: 0.7178 (mtp) cc_final: 0.6750 (mtp) REVERT: I 324 TYR cc_start: 0.8472 (m-80) cc_final: 0.8171 (m-10) REVERT: I 377 ARG cc_start: 0.8363 (ttt90) cc_final: 0.8035 (ttt90) REVERT: I 378 TYR cc_start: 0.8451 (m-80) cc_final: 0.8126 (m-80) REVERT: I 380 PHE cc_start: 0.7424 (p90) cc_final: 0.6267 (p90) REVERT: I 396 GLU cc_start: 0.7366 (tt0) cc_final: 0.6865 (tt0) REVERT: I 404 GLN cc_start: 0.7704 (pp30) cc_final: 0.7154 (pp30) REVERT: I 414 TRP cc_start: 0.8351 (p-90) cc_final: 0.6994 (p-90) REVERT: I 415 ILE cc_start: 0.8389 (mt) cc_final: 0.7618 (mt) REVERT: I 416 GLN cc_start: 0.7812 (pt0) cc_final: 0.7483 (pt0) REVERT: I 436 ILE cc_start: 0.8512 (mm) cc_final: 0.8261 (mm) REVERT: I 443 ASN cc_start: 0.7645 (OUTLIER) cc_final: 0.7435 (p0) REVERT: I 451 TYR cc_start: 0.8446 (t80) cc_final: 0.7953 (t80) REVERT: I 472 LYS cc_start: 0.8033 (tttt) cc_final: 0.7632 (tttt) REVERT: I 501 LYS cc_start: 0.7603 (ttpp) cc_final: 0.7374 (ttpp) REVERT: I 530 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.7983 (pttt) REVERT: I 532 LYS cc_start: 0.7982 (ttmm) cc_final: 0.7650 (ttmm) REVERT: I 549 GLN cc_start: 0.8015 (tt0) cc_final: 0.6895 (tt0) REVERT: I 559 PHE cc_start: 0.8642 (m-80) cc_final: 0.8409 (m-10) REVERT: I 560 ASN cc_start: 0.8170 (m-40) cc_final: 0.7472 (m110) REVERT: I 561 TYR cc_start: 0.8190 (m-80) cc_final: 0.7418 (m-80) REVERT: I 569 MET cc_start: 0.6655 (mmm) cc_final: 0.6280 (mmm) REVERT: I 581 ARG cc_start: 0.8303 (ttp-170) cc_final: 0.8098 (ttp80) REVERT: I 582 LYS cc_start: 0.8278 (pttm) cc_final: 0.7979 (pttm) REVERT: B 52 LYS cc_start: 0.8362 (ttmm) cc_final: 0.7987 (ttmm) REVERT: B 62 THR cc_start: 0.8492 (m) cc_final: 0.7926 (p) REVERT: B 92 VAL cc_start: 0.8373 (t) cc_final: 0.8082 (p) REVERT: B 104 GLN cc_start: 0.8157 (pt0) cc_final: 0.7792 (pt0) REVERT: B 113 ASP cc_start: 0.7402 (t0) cc_final: 0.6996 (t0) REVERT: B 125 ASP cc_start: 0.7247 (m-30) cc_final: 0.6756 (m-30) REVERT: B 127 GLN cc_start: 0.7022 (tt0) cc_final: 0.6615 (tt0) REVERT: B 131 ASN cc_start: 0.7786 (m-40) cc_final: 0.6940 (m110) REVERT: B 132 THR cc_start: 0.7882 (OUTLIER) cc_final: 0.7105 (t) REVERT: B 144 GLU cc_start: 0.7410 (pm20) cc_final: 0.6897 (pm20) REVERT: B 145 ILE cc_start: 0.8785 (mm) cc_final: 0.8439 (mm) REVERT: B 163 LYS cc_start: 0.8598 (mttt) cc_final: 0.8188 (mttt) REVERT: B 178 ASP cc_start: 0.6105 (t0) cc_final: 0.5689 (t0) REVERT: B 181 ASN cc_start: 0.7960 (m-40) cc_final: 0.7541 (m-40) REVERT: B 201 LYS cc_start: 0.8490 (mtpt) cc_final: 0.8141 (mtpt) REVERT: B 213 GLN cc_start: 0.8074 (tm-30) cc_final: 0.6863 (tm-30) REVERT: B 215 ASP cc_start: 0.7056 (m-30) cc_final: 0.6539 (m-30) REVERT: B 237 ASP cc_start: 0.8570 (t0) cc_final: 0.8096 (t0) REVERT: B 239 ASP cc_start: 0.7479 (m-30) cc_final: 0.6914 (m-30) REVERT: B 274 ARG cc_start: 0.8014 (mtt-85) cc_final: 0.7332 (mtt-85) REVERT: B 350 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7521 (mm-40) REVERT: B 353 PHE cc_start: 0.8054 (p90) cc_final: 0.7735 (p90) REVERT: B 377 ARG cc_start: 0.8533 (tpt170) cc_final: 0.7847 (tpt-90) REVERT: B 387 LYS cc_start: 0.8388 (ttpt) cc_final: 0.7982 (ttmm) REVERT: B 396 GLU cc_start: 0.7979 (tp30) cc_final: 0.7762 (tp30) REVERT: B 397 ARG cc_start: 0.8600 (ptp90) cc_final: 0.8129 (ptp-110) REVERT: B 404 GLN cc_start: 0.7070 (pp30) cc_final: 0.6301 (pp30) REVERT: B 408 ARG cc_start: 0.7410 (mmt90) cc_final: 0.5556 (tpt90) REVERT: B 411 GLU cc_start: 0.7781 (mp0) cc_final: 0.7412 (mp0) REVERT: B 446 ASN cc_start: 0.8407 (m-40) cc_final: 0.7857 (m-40) REVERT: B 468 GLN cc_start: 0.7339 (mm-40) cc_final: 0.6770 (mm-40) REVERT: B 473 GLU cc_start: 0.7649 (tp30) cc_final: 0.7298 (tp30) REVERT: B 479 LYS cc_start: 0.8647 (mttm) cc_final: 0.8197 (mttm) REVERT: B 481 ARG cc_start: 0.8664 (mmm-85) cc_final: 0.8181 (mmm-85) REVERT: B 510 TYR cc_start: 0.7957 (t80) cc_final: 0.7399 (t80) REVERT: B 520 ARG cc_start: 0.8161 (mtm-85) cc_final: 0.7851 (mtm-85) REVERT: B 523 THR cc_start: 0.8698 (OUTLIER) cc_final: 0.8391 (p) REVERT: B 526 ASP cc_start: 0.7593 (m-30) cc_final: 0.7383 (m-30) REVERT: B 530 LYS cc_start: 0.8522 (ptmt) cc_final: 0.7674 (ptmt) REVERT: B 538 LYS cc_start: 0.8651 (tttp) cc_final: 0.8428 (tttp) REVERT: B 550 GLN cc_start: 0.8371 (mm-40) cc_final: 0.7334 (mm-40) REVERT: B 574 GLU cc_start: 0.6905 (mm-30) cc_final: 0.6573 (mm-30) outliers start: 163 outliers final: 119 residues processed: 1704 average time/residue: 0.4989 time to fit residues: 1340.4646 Evaluate side-chains 1766 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 1630 time to evaluate : 3.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 326 THR Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 497 GLN Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 100 ASP Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain A residue 543 HIS Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 431 LEU Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 239 ASP Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 302 ASN Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 479 LYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 77 GLU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain C residue 571 ILE Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 553 ILE Chi-restraints excluded: chain D residue 556 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 350 GLN Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 443 ASN Chi-restraints excluded: chain I residue 473 GLU Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 530 LYS Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 216 ARG Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 383 GLN Chi-restraints excluded: chain B residue 416 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 478 LEU Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 386 optimal weight: 5.9990 chunk 45 optimal weight: 7.9990 chunk 228 optimal weight: 2.9990 chunk 292 optimal weight: 10.0000 chunk 226 optimal weight: 9.9990 chunk 337 optimal weight: 5.9990 chunk 223 optimal weight: 9.9990 chunk 399 optimal weight: 10.0000 chunk 249 optimal weight: 0.5980 chunk 243 optimal weight: 6.9990 chunk 184 optimal weight: 30.0000 overall best weight: 4.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN ** G 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS G 458 ASN A 86 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 HIS ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 446 ASN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 143 GLN ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 moved from start: 0.3110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 33700 Z= 0.372 Angle : 0.613 13.743 46093 Z= 0.310 Chirality : 0.046 0.235 5018 Planarity : 0.005 0.070 6057 Dihedral : 5.534 62.701 4483 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 11.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 5.10 % Allowed : 23.02 % Favored : 71.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % 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: -0.61 (0.13), residues: 3911 helix: 0.20 (0.42), residues: 129 sheet: -0.32 (0.16), residues: 967 loop : -0.45 (0.11), residues: 2815 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP I 529 HIS 0.010 0.001 HIS B 384 PHE 0.034 0.002 PHE D 353 TYR 0.034 0.002 TYR I 464 ARG 0.009 0.001 ARG C 520 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1822 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1644 time to evaluate : 3.347 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: G 60 GLU cc_start: 0.7618 (tt0) cc_final: 0.7309 (tt0) REVERT: G 71 LEU cc_start: 0.8306 (tp) cc_final: 0.8087 (tp) REVERT: G 79 TYR cc_start: 0.8747 (m-80) cc_final: 0.8036 (m-10) REVERT: G 87 MET cc_start: 0.7833 (tpp) cc_final: 0.7570 (tpp) REVERT: G 95 ASN cc_start: 0.7852 (m-40) cc_final: 0.7330 (m110) REVERT: G 100 ASP cc_start: 0.6930 (m-30) cc_final: 0.6338 (m-30) REVERT: G 120 TRP cc_start: 0.8421 (m100) cc_final: 0.7735 (m100) REVERT: G 125 ASP cc_start: 0.7340 (m-30) cc_final: 0.6953 (m-30) REVERT: G 142 GLU cc_start: 0.8086 (pt0) cc_final: 0.7515 (pt0) REVERT: G 143 GLN cc_start: 0.8148 (OUTLIER) cc_final: 0.7771 (mt0) REVERT: G 144 GLU cc_start: 0.7217 (pm20) cc_final: 0.6934 (pm20) REVERT: G 173 LEU cc_start: 0.8525 (tp) cc_final: 0.8324 (tp) REVERT: G 174 MET cc_start: 0.7767 (mtp) cc_final: 0.6692 (mtp) REVERT: G 190 MET cc_start: 0.7881 (mtm) cc_final: 0.7471 (mtm) REVERT: G 207 PRO cc_start: 0.8730 (Cg_exo) cc_final: 0.8438 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7788 (t0) cc_final: 0.7458 (t0) REVERT: G 247 GLU cc_start: 0.7615 (mp0) cc_final: 0.7410 (mp0) REVERT: G 253 HIS cc_start: 0.8412 (m170) cc_final: 0.8136 (m170) REVERT: G 259 ASP cc_start: 0.6714 (m-30) cc_final: 0.6449 (m-30) REVERT: G 297 SER cc_start: 0.7655 (p) cc_final: 0.7441 (p) REVERT: G 311 ASP cc_start: 0.7674 (p0) cc_final: 0.7216 (p0) REVERT: G 319 MET cc_start: 0.7747 (mmm) cc_final: 0.7172 (mmm) REVERT: G 350 GLN cc_start: 0.7764 (mt0) cc_final: 0.7200 (mt0) REVERT: G 380 PHE cc_start: 0.7813 (p90) cc_final: 0.6974 (p90) REVERT: G 382 ARG cc_start: 0.6013 (mtp180) cc_final: 0.5530 (mtp180) REVERT: G 383 GLN cc_start: 0.7856 (mt0) cc_final: 0.7490 (tt0) REVERT: G 396 GLU cc_start: 0.7559 (tt0) cc_final: 0.7146 (tt0) REVERT: G 417 ASN cc_start: 0.8398 (t0) cc_final: 0.7967 (t0) REVERT: G 446 ASN cc_start: 0.8287 (m-40) cc_final: 0.8037 (m-40) REVERT: G 457 LEU cc_start: 0.7907 (mt) cc_final: 0.7624 (mt) REVERT: G 475 ASP cc_start: 0.8422 (t0) cc_final: 0.7744 (t0) REVERT: G 501 LYS cc_start: 0.8143 (tttt) cc_final: 0.6991 (ttpp) REVERT: G 530 LYS cc_start: 0.8092 (tmmt) cc_final: 0.7222 (ttmt) REVERT: G 538 LYS cc_start: 0.7982 (tttp) cc_final: 0.7631 (tttp) REVERT: G 569 MET cc_start: 0.7485 (tmm) cc_final: 0.7090 (tmm) REVERT: G 570 LYS cc_start: 0.8277 (ptpt) cc_final: 0.7640 (ptpt) REVERT: G 574 GLU cc_start: 0.6812 (mm-30) cc_final: 0.6595 (mm-30) REVERT: G 577 GLN cc_start: 0.8057 (mt0) cc_final: 0.7593 (mt0) REVERT: G 582 LYS cc_start: 0.8586 (pmtt) cc_final: 0.8038 (pmtt) REVERT: A 47 ASN cc_start: 0.7961 (t0) cc_final: 0.7275 (t0) REVERT: A 52 LYS cc_start: 0.8094 (ttmm) cc_final: 0.7702 (ttmm) REVERT: A 73 MET cc_start: 0.7339 (ptt) cc_final: 0.7083 (ptt) REVERT: A 100 ASP cc_start: 0.7040 (OUTLIER) cc_final: 0.6583 (t70) REVERT: A 144 GLU cc_start: 0.6954 (pm20) cc_final: 0.6302 (pm20) REVERT: A 150 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.8100 (mp) REVERT: A 151 LYS cc_start: 0.8045 (mtmm) cc_final: 0.7641 (mtmm) REVERT: A 183 MET cc_start: 0.7750 (mmm) cc_final: 0.7477 (mmm) REVERT: A 194 THR cc_start: 0.8630 (OUTLIER) cc_final: 0.8292 (p) REVERT: A 201 LYS cc_start: 0.8408 (mtpp) cc_final: 0.8067 (mtpp) REVERT: A 216 ARG cc_start: 0.7363 (tpt-90) cc_final: 0.7107 (tpt-90) REVERT: A 234 HIS cc_start: 0.7970 (m170) cc_final: 0.7439 (m170) REVERT: A 237 ASP cc_start: 0.8105 (t0) cc_final: 0.7829 (t0) REVERT: A 259 ASP cc_start: 0.6996 (m-30) cc_final: 0.6718 (m-30) REVERT: A 312 LYS cc_start: 0.8714 (mmmm) cc_final: 0.8249 (mmmm) REVERT: A 313 ARG cc_start: 0.8422 (mtt90) cc_final: 0.7877 (mtt90) REVERT: A 319 MET cc_start: 0.7804 (mtp) cc_final: 0.7198 (mtp) REVERT: A 335 GLU cc_start: 0.7234 (tt0) cc_final: 0.6695 (tt0) REVERT: A 345 PHE cc_start: 0.8306 (m-80) cc_final: 0.8024 (m-80) REVERT: A 350 GLN cc_start: 0.8390 (mt0) cc_final: 0.8043 (mt0) REVERT: A 353 PHE cc_start: 0.8470 (p90) cc_final: 0.8126 (p90) REVERT: A 399 THR cc_start: 0.8881 (OUTLIER) cc_final: 0.8596 (p) REVERT: A 400 TYR cc_start: 0.8265 (t80) cc_final: 0.7964 (t80) REVERT: A 404 GLN cc_start: 0.7721 (pt0) cc_final: 0.7044 (tt0) REVERT: A 427 ASP cc_start: 0.7815 (p0) cc_final: 0.7370 (p0) REVERT: A 430 LEU cc_start: 0.8553 (tp) cc_final: 0.8283 (tp) REVERT: A 433 THR cc_start: 0.8491 (p) cc_final: 0.8048 (t) REVERT: A 448 PHE cc_start: 0.8199 (t80) cc_final: 0.7982 (t80) REVERT: A 473 GLU cc_start: 0.7338 (mm-30) cc_final: 0.6628 (mm-30) REVERT: A 519 SER cc_start: 0.8751 (t) cc_final: 0.8284 (p) REVERT: A 524 TYR cc_start: 0.8408 (p90) cc_final: 0.7671 (p90) REVERT: A 538 LYS cc_start: 0.8242 (ttmm) cc_final: 0.7810 (ttmm) REVERT: E 52 LYS cc_start: 0.8423 (ttmm) cc_final: 0.8160 (ttmm) REVERT: E 65 SER cc_start: 0.8418 (t) cc_final: 0.8116 (t) REVERT: E 100 ASP cc_start: 0.7203 (t0) cc_final: 0.6603 (t0) REVERT: E 131 ASN cc_start: 0.8020 (m-40) cc_final: 0.7560 (m-40) REVERT: E 142 GLU cc_start: 0.7377 (pt0) cc_final: 0.6893 (pt0) REVERT: E 178 ASP cc_start: 0.6623 (t0) cc_final: 0.6256 (t0) REVERT: E 191 ARG cc_start: 0.4505 (mtt180) cc_final: 0.3302 (mmt90) REVERT: E 193 GLU cc_start: 0.7274 (mt-10) cc_final: 0.6705 (mp0) REVERT: E 198 TYR cc_start: 0.8372 (m-80) cc_final: 0.7988 (m-80) REVERT: E 201 LYS cc_start: 0.8636 (mtpp) cc_final: 0.8391 (mtpp) REVERT: E 209 ARG cc_start: 0.8373 (pmt170) cc_final: 0.7617 (ptt180) REVERT: E 213 GLN cc_start: 0.8172 (tm-30) cc_final: 0.7540 (tm-30) REVERT: E 214 TRP cc_start: 0.8533 (p90) cc_final: 0.7863 (p90) REVERT: E 253 HIS cc_start: 0.8497 (m90) cc_final: 0.8277 (m-70) REVERT: E 259 ASP cc_start: 0.6644 (m-30) cc_final: 0.6202 (m-30) REVERT: E 314 ARG cc_start: 0.5716 (mtp180) cc_final: 0.2512 (tpt90) REVERT: E 321 ASN cc_start: 0.7584 (p0) cc_final: 0.7270 (p0) REVERT: E 346 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7116 (mp0) REVERT: E 411 GLU cc_start: 0.8027 (mp0) cc_final: 0.7569 (mp0) REVERT: E 413 ASP cc_start: 0.6206 (t0) cc_final: 0.5710 (t0) REVERT: E 416 GLN cc_start: 0.8433 (pt0) cc_final: 0.8070 (pt0) REVERT: E 420 PHE cc_start: 0.8086 (t80) cc_final: 0.7754 (t80) REVERT: E 451 TYR cc_start: 0.3493 (OUTLIER) cc_final: 0.2398 (t80) REVERT: E 473 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7012 (mm-30) REVERT: E 501 LYS cc_start: 0.8101 (tttt) cc_final: 0.7750 (tttp) REVERT: E 524 TYR cc_start: 0.8257 (p90) cc_final: 0.7350 (p90) REVERT: E 544 THR cc_start: 0.7823 (p) cc_final: 0.7610 (p) REVERT: E 546 ASN cc_start: 0.8577 (p0) cc_final: 0.8158 (p0) REVERT: E 575 LYS cc_start: 0.8372 (mmtm) cc_final: 0.8051 (mmtm) REVERT: E 582 LYS cc_start: 0.3493 (tttt) cc_final: 0.2395 (tttt) REVERT: F 52 LYS cc_start: 0.8469 (ttpp) cc_final: 0.8063 (ttpp) REVERT: F 81 ARG cc_start: 0.5763 (ptp-170) cc_final: 0.4029 (ptp-170) REVERT: F 93 ASN cc_start: 0.8281 (m-40) cc_final: 0.8076 (m-40) REVERT: F 95 ASN cc_start: 0.7530 (m-40) cc_final: 0.7285 (m-40) REVERT: F 109 TRP cc_start: 0.8583 (m100) cc_final: 0.8011 (m100) REVERT: F 127 GLN cc_start: 0.8289 (OUTLIER) cc_final: 0.7983 (tp-100) REVERT: F 129 ILE cc_start: 0.8947 (mt) cc_final: 0.8079 (mt) REVERT: F 131 ASN cc_start: 0.8291 (m-40) cc_final: 0.7925 (t0) REVERT: F 133 MET cc_start: 0.7774 (mpp) cc_final: 0.7205 (mpp) REVERT: F 145 ILE cc_start: 0.8758 (mt) cc_final: 0.8484 (mt) REVERT: F 147 ASN cc_start: 0.8176 (m-40) cc_final: 0.7925 (m-40) REVERT: F 166 ASN cc_start: 0.8380 (t0) cc_final: 0.8001 (t0) REVERT: F 186 THR cc_start: 0.8439 (p) cc_final: 0.8203 (p) REVERT: F 201 LYS cc_start: 0.8241 (mtpt) cc_final: 0.7990 (mtpt) REVERT: F 213 GLN cc_start: 0.8185 (tm-30) cc_final: 0.7191 (tm-30) REVERT: F 215 ASP cc_start: 0.7266 (m-30) cc_final: 0.6895 (m-30) REVERT: F 230 THR cc_start: 0.8467 (OUTLIER) cc_final: 0.7955 (p) REVERT: F 236 THR cc_start: 0.8554 (p) cc_final: 0.7688 (m) REVERT: F 254 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8162 (mm) REVERT: F 265 THR cc_start: 0.8115 (m) cc_final: 0.7728 (p) REVERT: F 271 LYS cc_start: 0.8275 (mtpp) cc_final: 0.8051 (mtpp) REVERT: F 302 ASN cc_start: 0.7583 (OUTLIER) cc_final: 0.7328 (p0) REVERT: F 309 GLN cc_start: 0.7287 (mt0) cc_final: 0.6946 (mt0) REVERT: F 323 ASN cc_start: 0.8536 (m-40) cc_final: 0.8252 (m-40) REVERT: F 327 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7188 (mt-10) REVERT: F 335 GLU cc_start: 0.7338 (tt0) cc_final: 0.7025 (tt0) REVERT: F 350 GLN cc_start: 0.8183 (mt0) cc_final: 0.7360 (mt0) REVERT: F 380 PHE cc_start: 0.7984 (p90) cc_final: 0.7566 (p90) REVERT: F 386 GLN cc_start: 0.7716 (tt0) cc_final: 0.7490 (tt0) REVERT: F 396 GLU cc_start: 0.7492 (tt0) cc_final: 0.7226 (tt0) REVERT: F 409 TYR cc_start: 0.7969 (t80) cc_final: 0.7333 (t80) REVERT: F 411 GLU cc_start: 0.7914 (mp0) cc_final: 0.6981 (mp0) REVERT: F 428 ASN cc_start: 0.8341 (m110) cc_final: 0.8094 (m110) REVERT: F 470 TRP cc_start: 0.8119 (p90) cc_final: 0.7758 (p90) REVERT: F 472 LYS cc_start: 0.8578 (ttpt) cc_final: 0.8165 (ttpt) REVERT: F 473 GLU cc_start: 0.7513 (mm-30) cc_final: 0.6628 (mm-30) REVERT: F 501 LYS cc_start: 0.8169 (ttpt) cc_final: 0.7735 (ttpp) REVERT: F 532 LYS cc_start: 0.8652 (ttpp) cc_final: 0.8372 (ttmm) REVERT: F 536 LYS cc_start: 0.7751 (mtpp) cc_final: 0.7323 (mtpp) REVERT: F 538 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.7989 (ttpp) REVERT: F 554 ASN cc_start: 0.7656 (p0) cc_final: 0.7349 (p0) REVERT: F 562 VAL cc_start: 0.8529 (m) cc_final: 0.8307 (p) REVERT: F 569 MET cc_start: 0.7177 (mmm) cc_final: 0.6770 (tmm) REVERT: F 570 LYS cc_start: 0.7863 (ptpt) cc_final: 0.7234 (ptpt) REVERT: F 582 LYS cc_start: 0.8643 (ptmt) cc_final: 0.8285 (ptmt) REVERT: F 583 LEU cc_start: 0.8967 (tt) cc_final: 0.8734 (tp) REVERT: C 45 PHE cc_start: 0.8376 (t80) cc_final: 0.8170 (t80) REVERT: C 50 GLU cc_start: 0.7652 (mt-10) cc_final: 0.7209 (mt-10) REVERT: C 60 GLU cc_start: 0.7508 (tt0) cc_final: 0.7280 (tt0) REVERT: C 75 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7447 (mt-10) REVERT: C 95 ASN cc_start: 0.7913 (m-40) cc_final: 0.7250 (m-40) REVERT: C 113 ASP cc_start: 0.7534 (t0) cc_final: 0.7258 (t0) REVERT: C 141 PHE cc_start: 0.8499 (t80) cc_final: 0.8290 (t80) REVERT: C 142 GLU cc_start: 0.7328 (mt-10) cc_final: 0.6689 (mp0) REVERT: C 144 GLU cc_start: 0.7469 (mt-10) cc_final: 0.6984 (mt-10) REVERT: C 151 LYS cc_start: 0.7920 (mttm) cc_final: 0.7404 (mttm) REVERT: C 165 TYR cc_start: 0.8460 (m-80) cc_final: 0.8232 (m-10) REVERT: C 168 ASP cc_start: 0.6820 (t0) cc_final: 0.6519 (t0) REVERT: C 174 MET cc_start: 0.7438 (mtp) cc_final: 0.6837 (mtp) REVERT: C 183 MET cc_start: 0.7576 (mmm) cc_final: 0.7325 (mmm) REVERT: C 190 MET cc_start: 0.7810 (tpp) cc_final: 0.7136 (tpp) REVERT: C 201 LYS cc_start: 0.8490 (mtpt) cc_final: 0.8117 (mtpt) REVERT: C 206 THR cc_start: 0.8459 (t) cc_final: 0.8009 (m) REVERT: C 212 PHE cc_start: 0.8416 (t80) cc_final: 0.7891 (t80) REVERT: C 215 ASP cc_start: 0.6897 (m-30) cc_final: 0.6648 (m-30) REVERT: C 222 HIS cc_start: 0.4160 (OUTLIER) cc_final: 0.3761 (p-80) REVERT: C 237 ASP cc_start: 0.7390 (t0) cc_final: 0.7033 (t0) REVERT: C 268 PHE cc_start: 0.8089 (m-80) cc_final: 0.7868 (m-80) REVERT: C 349 THR cc_start: 0.8313 (p) cc_final: 0.7981 (t) REVERT: C 380 PHE cc_start: 0.8071 (p90) cc_final: 0.6922 (p90) REVERT: C 393 GLU cc_start: 0.7240 (pt0) cc_final: 0.6929 (pt0) REVERT: C 469 ILE cc_start: 0.8224 (mt) cc_final: 0.8005 (mp) REVERT: C 488 PHE cc_start: 0.8328 (m-80) cc_final: 0.7867 (m-80) REVERT: C 501 LYS cc_start: 0.8406 (ttpt) cc_final: 0.7901 (ttpt) REVERT: C 520 ARG cc_start: 0.8199 (mtm-85) cc_final: 0.7986 (mtm-85) REVERT: C 558 GLN cc_start: 0.8261 (pt0) cc_final: 0.7906 (pm20) REVERT: C 565 ASN cc_start: 0.8304 (p0) cc_final: 0.7958 (p0) REVERT: D 52 LYS cc_start: 0.8648 (ttmm) cc_final: 0.8345 (ttmm) REVERT: D 60 GLU cc_start: 0.7364 (tt0) cc_final: 0.6998 (tt0) REVERT: D 75 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7232 (mt-10) REVERT: D 89 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8285 (ttmt) REVERT: D 125 ASP cc_start: 0.7438 (m-30) cc_final: 0.6648 (m-30) REVERT: D 128 LEU cc_start: 0.8286 (tp) cc_final: 0.7938 (tp) REVERT: D 129 ILE cc_start: 0.8493 (mt) cc_final: 0.7979 (mt) REVERT: D 133 MET cc_start: 0.7083 (mmt) cc_final: 0.6598 (mmt) REVERT: D 142 GLU cc_start: 0.7749 (pt0) cc_final: 0.7313 (pt0) REVERT: D 144 GLU cc_start: 0.7295 (pm20) cc_final: 0.6491 (pm20) REVERT: D 163 LYS cc_start: 0.8250 (mttt) cc_final: 0.7904 (mttm) REVERT: D 166 ASN cc_start: 0.7417 (m-40) cc_final: 0.7073 (m-40) REVERT: D 193 GLU cc_start: 0.7007 (tp30) cc_final: 0.6120 (tp30) REVERT: D 210 TYR cc_start: 0.8123 (p90) cc_final: 0.7890 (p90) REVERT: D 241 VAL cc_start: 0.8035 (t) cc_final: 0.7794 (p) REVERT: D 242 GLN cc_start: 0.8096 (tt0) cc_final: 0.7560 (tt0) REVERT: D 245 THR cc_start: 0.8447 (OUTLIER) cc_final: 0.8193 (p) REVERT: D 255 LEU cc_start: 0.8214 (mt) cc_final: 0.7215 (mt) REVERT: D 259 ASP cc_start: 0.6560 (m-30) cc_final: 0.6037 (m-30) REVERT: D 269 ASP cc_start: 0.7382 (p0) cc_final: 0.6915 (p0) REVERT: D 271 LYS cc_start: 0.8220 (mtpp) cc_final: 0.7957 (mtpp) REVERT: D 354 LYS cc_start: 0.8376 (tptm) cc_final: 0.8009 (tptm) REVERT: D 377 ARG cc_start: 0.8270 (ttt90) cc_final: 0.7452 (ttt90) REVERT: D 387 LYS cc_start: 0.8579 (ttmt) cc_final: 0.8360 (ttmt) REVERT: D 396 GLU cc_start: 0.7678 (tt0) cc_final: 0.7103 (tt0) REVERT: D 536 LYS cc_start: 0.7968 (ttpp) cc_final: 0.7554 (ttpp) REVERT: D 538 LYS cc_start: 0.7267 (mmmm) cc_final: 0.7025 (mmmm) REVERT: D 550 GLN cc_start: 0.7552 (mm-40) cc_final: 0.7150 (mm-40) REVERT: D 565 ASN cc_start: 0.8050 (p0) cc_final: 0.7683 (p0) REVERT: D 569 MET cc_start: 0.7090 (mmm) cc_final: 0.6680 (mmm) REVERT: D 570 LYS cc_start: 0.8332 (ptpt) cc_final: 0.7863 (ptpt) REVERT: I 60 GLU cc_start: 0.7536 (tt0) cc_final: 0.7297 (tt0) REVERT: I 89 LYS cc_start: 0.8400 (tppt) cc_final: 0.8041 (tppt) REVERT: I 115 ASN cc_start: 0.8095 (t0) cc_final: 0.7696 (t0) REVERT: I 126 TRP cc_start: 0.8655 (t-100) cc_final: 0.8331 (t-100) REVERT: I 144 GLU cc_start: 0.7827 (pt0) cc_final: 0.7425 (pt0) REVERT: I 146 PHE cc_start: 0.8295 (p90) cc_final: 0.7973 (p90) REVERT: I 165 TYR cc_start: 0.8445 (m-80) cc_final: 0.8151 (m-10) REVERT: I 177 LEU cc_start: 0.8364 (tp) cc_final: 0.8017 (tp) REVERT: I 185 PHE cc_start: 0.8144 (t80) cc_final: 0.7596 (t80) REVERT: I 198 TYR cc_start: 0.7854 (m-80) cc_final: 0.7558 (m-80) REVERT: I 201 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8399 (mtpt) REVERT: I 209 ARG cc_start: 0.3133 (mtt180) cc_final: 0.2204 (ptm160) REVERT: I 215 ASP cc_start: 0.6806 (m-30) cc_final: 0.6578 (m-30) REVERT: I 268 PHE cc_start: 0.8081 (m-80) cc_final: 0.7600 (m-80) REVERT: I 283 ARG cc_start: 0.7735 (tpp80) cc_final: 0.7399 (tpp80) REVERT: I 285 LEU cc_start: 0.7942 (mt) cc_final: 0.7648 (mt) REVERT: I 302 ASN cc_start: 0.8200 (m-40) cc_final: 0.7725 (m110) REVERT: I 310 GLN cc_start: 0.8151 (mt0) cc_final: 0.7660 (mt0) REVERT: I 319 MET cc_start: 0.7242 (mtp) cc_final: 0.6808 (mtt) REVERT: I 324 TYR cc_start: 0.8483 (m-80) cc_final: 0.8266 (m-10) REVERT: I 350 GLN cc_start: 0.8147 (mt0) cc_final: 0.7930 (mt0) REVERT: I 377 ARG cc_start: 0.8354 (ttt90) cc_final: 0.8032 (ttt90) REVERT: I 380 PHE cc_start: 0.7391 (p90) cc_final: 0.6328 (p90) REVERT: I 396 GLU cc_start: 0.7420 (tt0) cc_final: 0.6913 (tt0) REVERT: I 404 GLN cc_start: 0.7708 (pp30) cc_final: 0.7173 (pp30) REVERT: I 414 TRP cc_start: 0.8349 (p-90) cc_final: 0.7082 (p-90) REVERT: I 415 ILE cc_start: 0.8391 (mt) cc_final: 0.7724 (mt) REVERT: I 416 GLN cc_start: 0.7815 (pt0) cc_final: 0.7495 (pt0) REVERT: I 436 ILE cc_start: 0.8509 (mm) cc_final: 0.8259 (mm) REVERT: I 443 ASN cc_start: 0.7506 (OUTLIER) cc_final: 0.7269 (p0) REVERT: I 451 TYR cc_start: 0.8457 (t80) cc_final: 0.7937 (t80) REVERT: I 463 VAL cc_start: 0.8575 (OUTLIER) cc_final: 0.8353 (m) REVERT: I 472 LYS cc_start: 0.8092 (tttt) cc_final: 0.7671 (tttt) REVERT: I 501 LYS cc_start: 0.7655 (ttpp) cc_final: 0.7346 (ttpp) REVERT: I 530 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.7897 (pttt) REVERT: I 532 LYS cc_start: 0.7923 (ttmm) cc_final: 0.7578 (ttmm) REVERT: I 538 LYS cc_start: 0.7905 (tttp) cc_final: 0.7606 (tttp) REVERT: I 560 ASN cc_start: 0.8183 (m-40) cc_final: 0.7468 (m110) REVERT: I 561 TYR cc_start: 0.8211 (m-80) cc_final: 0.7514 (m-80) REVERT: I 569 MET cc_start: 0.6682 (mmm) cc_final: 0.6314 (mmm) REVERT: I 582 LYS cc_start: 0.8336 (pttm) cc_final: 0.8029 (pttm) REVERT: B 45 PHE cc_start: 0.8308 (t80) cc_final: 0.8096 (t80) REVERT: B 52 LYS cc_start: 0.8389 (ttmm) cc_final: 0.7987 (ttmm) REVERT: B 62 THR cc_start: 0.8468 (m) cc_final: 0.7900 (p) REVERT: B 92 VAL cc_start: 0.8432 (t) cc_final: 0.8140 (p) REVERT: B 104 GLN cc_start: 0.8131 (pt0) cc_final: 0.7857 (pt0) REVERT: B 113 ASP cc_start: 0.7421 (t0) cc_final: 0.7053 (t0) REVERT: B 125 ASP cc_start: 0.7394 (m-30) cc_final: 0.6876 (m-30) REVERT: B 127 GLN cc_start: 0.7092 (tt0) cc_final: 0.6676 (tt0) REVERT: B 131 ASN cc_start: 0.7809 (m-40) cc_final: 0.7572 (m110) REVERT: B 132 THR cc_start: 0.7907 (OUTLIER) cc_final: 0.7069 (t) REVERT: B 144 GLU cc_start: 0.7404 (pm20) cc_final: 0.6902 (pm20) REVERT: B 145 ILE cc_start: 0.8839 (mm) cc_final: 0.8505 (mm) REVERT: B 163 LYS cc_start: 0.8640 (mttt) cc_final: 0.8310 (mttt) REVERT: B 178 ASP cc_start: 0.6125 (t0) cc_final: 0.5676 (t0) REVERT: B 181 ASN cc_start: 0.8030 (m-40) cc_final: 0.7578 (m-40) REVERT: B 201 LYS cc_start: 0.8502 (mtpt) cc_final: 0.8109 (mtpt) REVERT: B 213 GLN cc_start: 0.8091 (tm-30) cc_final: 0.6880 (tm-30) REVERT: B 215 ASP cc_start: 0.7124 (m-30) cc_final: 0.6507 (m-30) REVERT: B 216 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.7133 (tmt-80) REVERT: B 237 ASP cc_start: 0.8485 (t0) cc_final: 0.7919 (t0) REVERT: B 247 GLU cc_start: 0.7501 (mp0) cc_final: 0.7028 (mp0) REVERT: B 274 ARG cc_start: 0.8026 (mtt-85) cc_final: 0.7355 (mtt-85) REVERT: B 283 ARG cc_start: 0.5061 (mtt180) cc_final: 0.3484 (ttm170) REVERT: B 350 GLN cc_start: 0.7850 (mm-40) cc_final: 0.7533 (mm110) REVERT: B 353 PHE cc_start: 0.8047 (p90) cc_final: 0.7773 (p90) REVERT: B 377 ARG cc_start: 0.8539 (tpt170) cc_final: 0.7853 (tpt-90) REVERT: B 387 LYS cc_start: 0.8405 (ttpt) cc_final: 0.8038 (ttmm) REVERT: B 396 GLU cc_start: 0.8009 (tp30) cc_final: 0.7772 (tp30) REVERT: B 397 ARG cc_start: 0.8586 (ptp90) cc_final: 0.8107 (ptp-110) REVERT: B 408 ARG cc_start: 0.7453 (mmt90) cc_final: 0.5566 (tpt90) REVERT: B 411 GLU cc_start: 0.7796 (mp0) cc_final: 0.7410 (mp0) REVERT: B 446 ASN cc_start: 0.8440 (m-40) cc_final: 0.7920 (m-40) REVERT: B 468 GLN cc_start: 0.7440 (mm-40) cc_final: 0.6886 (mm-40) REVERT: B 479 LYS cc_start: 0.8716 (mttm) cc_final: 0.8318 (mttm) REVERT: B 481 ARG cc_start: 0.8706 (mmm-85) cc_final: 0.8502 (mmm-85) REVERT: B 510 TYR cc_start: 0.7998 (t80) cc_final: 0.7483 (t80) REVERT: B 523 THR cc_start: 0.8728 (OUTLIER) cc_final: 0.8427 (p) REVERT: B 526 ASP cc_start: 0.7657 (m-30) cc_final: 0.7447 (m-30) REVERT: B 530 LYS cc_start: 0.8544 (ptmt) cc_final: 0.7699 (ptmt) REVERT: B 538 LYS cc_start: 0.8624 (tttp) cc_final: 0.8402 (tttp) REVERT: B 550 GLN cc_start: 0.8391 (mm-40) cc_final: 0.7916 (mm-40) outliers start: 178 outliers final: 137 residues processed: 1700 average time/residue: 0.4519 time to fit residues: 1198.1227 Evaluate side-chains 1790 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 1632 time to evaluate : 3.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 195 LEU Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 326 THR Chi-restraints excluded: chain G residue 354 LYS Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 544 THR Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 100 ASP Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 222 HIS Chi-restraints excluded: chain A residue 239 ASP Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 513 ASP Chi-restraints excluded: chain A residue 565 ASN Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 425 THR Chi-restraints excluded: chain E residue 431 LEU Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 551 MET Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 142 GLU Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 204 ILE Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 239 ASP Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 302 ASN Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 418 ILE Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 479 LYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 222 HIS Chi-restraints excluded: chain C residue 260 GLU Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain C residue 571 ILE Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 143 GLN Chi-restraints excluded: chain D residue 167 ASN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 553 ILE Chi-restraints excluded: chain D residue 556 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR Chi-restraints excluded: chain I residue 84 VAL Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 443 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 473 GLU Chi-restraints excluded: chain I residue 477 ASP Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 530 LYS Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 151 LYS Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 216 ARG Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 383 GLN Chi-restraints excluded: chain B residue 416 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 478 LEU Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 553 ILE Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 246 optimal weight: 1.9990 chunk 159 optimal weight: 10.0000 chunk 238 optimal weight: 5.9990 chunk 120 optimal weight: 3.9990 chunk 78 optimal weight: 10.0000 chunk 77 optimal weight: 2.9990 chunk 253 optimal weight: 0.0470 chunk 271 optimal weight: 0.0370 chunk 197 optimal weight: 0.0170 chunk 37 optimal weight: 5.9990 chunk 313 optimal weight: 0.1980 overall best weight: 0.4596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 115 ASN ** G 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS A 86 ASN ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 483 HIS ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS E 234 HIS E 248 ASN E 296 GLN E 483 HIS ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 492 ASN I 549 GLN ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 577 GLN ** B 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 104 GLN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN B 491 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7195 moved from start: 0.3359 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 33700 Z= 0.140 Angle : 0.564 12.318 46093 Z= 0.276 Chirality : 0.043 0.220 5018 Planarity : 0.005 0.065 6057 Dihedral : 4.950 62.326 4479 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 3.44 % Allowed : 25.46 % Favored : 71.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 1.74 % 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: -0.30 (0.13), residues: 3911 helix: 0.36 (0.43), residues: 130 sheet: -0.00 (0.17), residues: 886 loop : -0.26 (0.11), residues: 2895 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP I 529 HIS 0.007 0.001 HIS G 102 PHE 0.032 0.001 PHE D 353 TYR 0.033 0.002 TYR I 464 ARG 0.007 0.001 ARG B 520 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1773 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1653 time to evaluate : 3.593 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: G 59 VAL cc_start: 0.8635 (t) cc_final: 0.8309 (m) REVERT: G 60 GLU cc_start: 0.7573 (tt0) cc_final: 0.7182 (tt0) REVERT: G 79 TYR cc_start: 0.8807 (m-80) cc_final: 0.8121 (m-10) REVERT: G 87 MET cc_start: 0.7890 (tpp) cc_final: 0.7635 (tpp) REVERT: G 95 ASN cc_start: 0.7710 (m-40) cc_final: 0.7242 (m110) REVERT: G 98 LEU cc_start: 0.7808 (mm) cc_final: 0.7184 (mm) REVERT: G 100 ASP cc_start: 0.6789 (m-30) cc_final: 0.6243 (m-30) REVERT: G 120 TRP cc_start: 0.8390 (m100) cc_final: 0.7747 (m100) REVERT: G 125 ASP cc_start: 0.7286 (m-30) cc_final: 0.6863 (m-30) REVERT: G 136 LEU cc_start: 0.8554 (tp) cc_final: 0.8334 (tp) REVERT: G 142 GLU cc_start: 0.7970 (pt0) cc_final: 0.7279 (pt0) REVERT: G 143 GLN cc_start: 0.8003 (OUTLIER) cc_final: 0.7694 (mt0) REVERT: G 144 GLU cc_start: 0.7191 (pm20) cc_final: 0.6874 (pm20) REVERT: G 173 LEU cc_start: 0.8359 (tp) cc_final: 0.8072 (tp) REVERT: G 174 MET cc_start: 0.7880 (mtp) cc_final: 0.7170 (mtp) REVERT: G 190 MET cc_start: 0.7893 (mtm) cc_final: 0.7474 (mtm) REVERT: G 207 PRO cc_start: 0.8679 (Cg_exo) cc_final: 0.8402 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7789 (t0) cc_final: 0.7448 (t0) REVERT: G 242 GLN cc_start: 0.7890 (mt0) cc_final: 0.6895 (mt0) REVERT: G 244 TYR cc_start: 0.7696 (m-80) cc_final: 0.7341 (m-80) REVERT: G 247 GLU cc_start: 0.7472 (mp0) cc_final: 0.7269 (mp0) REVERT: G 253 HIS cc_start: 0.8187 (m170) cc_final: 0.7829 (m170) REVERT: G 255 LEU cc_start: 0.8323 (mm) cc_final: 0.8057 (mm) REVERT: G 259 ASP cc_start: 0.6515 (m-30) cc_final: 0.6209 (m-30) REVERT: G 271 LYS cc_start: 0.8480 (mtpp) cc_final: 0.8279 (ttmm) REVERT: G 297 SER cc_start: 0.7617 (p) cc_final: 0.7336 (p) REVERT: G 311 ASP cc_start: 0.7633 (p0) cc_final: 0.7178 (p0) REVERT: G 335 GLU cc_start: 0.7018 (tt0) cc_final: 0.6499 (tt0) REVERT: G 350 GLN cc_start: 0.7676 (mt0) cc_final: 0.7107 (mt0) REVERT: G 380 PHE cc_start: 0.7541 (p90) cc_final: 0.7294 (p90) REVERT: G 382 ARG cc_start: 0.5736 (mtp180) cc_final: 0.5242 (mtp180) REVERT: G 383 GLN cc_start: 0.7803 (mt0) cc_final: 0.7455 (mt0) REVERT: G 396 GLU cc_start: 0.7504 (tt0) cc_final: 0.7209 (tt0) REVERT: G 417 ASN cc_start: 0.8321 (t0) cc_final: 0.7904 (t0) REVERT: G 446 ASN cc_start: 0.8082 (m-40) cc_final: 0.7831 (m-40) REVERT: G 457 LEU cc_start: 0.7815 (mt) cc_final: 0.7550 (mt) REVERT: G 475 ASP cc_start: 0.8363 (t0) cc_final: 0.7589 (t0) REVERT: G 476 THR cc_start: 0.8509 (p) cc_final: 0.8280 (p) REVERT: G 479 LYS cc_start: 0.8293 (mttm) cc_final: 0.8049 (mttm) REVERT: G 489 VAL cc_start: 0.8517 (OUTLIER) cc_final: 0.8248 (p) REVERT: G 501 LYS cc_start: 0.8171 (tttt) cc_final: 0.7183 (ttpp) REVERT: G 513 ASP cc_start: 0.7813 (m-30) cc_final: 0.7505 (m-30) REVERT: G 530 LYS cc_start: 0.7997 (tmmt) cc_final: 0.7155 (ttmt) REVERT: G 538 LYS cc_start: 0.7941 (tttp) cc_final: 0.7580 (tttp) REVERT: G 569 MET cc_start: 0.7506 (tmm) cc_final: 0.7286 (tmm) REVERT: G 570 LYS cc_start: 0.8285 (ptpt) cc_final: 0.7675 (ptpt) REVERT: G 574 GLU cc_start: 0.6899 (mm-30) cc_final: 0.6699 (mm-30) REVERT: G 582 LYS cc_start: 0.8582 (pmtt) cc_final: 0.8077 (pmtt) REVERT: A 47 ASN cc_start: 0.7884 (t0) cc_final: 0.7618 (t0) REVERT: A 52 LYS cc_start: 0.8112 (ttmm) cc_final: 0.7547 (ttmm) REVERT: A 73 MET cc_start: 0.7339 (ptt) cc_final: 0.7048 (ptt) REVERT: A 144 GLU cc_start: 0.6959 (pm20) cc_final: 0.6251 (pm20) REVERT: A 150 LEU cc_start: 0.8314 (mp) cc_final: 0.8022 (mp) REVERT: A 151 LYS cc_start: 0.8055 (mtmm) cc_final: 0.7639 (mtmm) REVERT: A 183 MET cc_start: 0.7702 (mmm) cc_final: 0.7422 (mmm) REVERT: A 194 THR cc_start: 0.8617 (OUTLIER) cc_final: 0.8227 (p) REVERT: A 201 LYS cc_start: 0.8438 (mtpp) cc_final: 0.8041 (mtpp) REVERT: A 216 ARG cc_start: 0.7327 (tpt-90) cc_final: 0.6736 (tpt-90) REVERT: A 234 HIS cc_start: 0.7869 (m170) cc_final: 0.7300 (m170) REVERT: A 237 ASP cc_start: 0.7994 (t0) cc_final: 0.7722 (t0) REVERT: A 243 PHE cc_start: 0.8380 (t80) cc_final: 0.8151 (t80) REVERT: A 259 ASP cc_start: 0.6925 (m-30) cc_final: 0.6619 (m-30) REVERT: A 260 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7220 (tt0) REVERT: A 283 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.8027 (ttt180) REVERT: A 312 LYS cc_start: 0.8733 (mmmm) cc_final: 0.8298 (mmmm) REVERT: A 319 MET cc_start: 0.7739 (mtp) cc_final: 0.7160 (mtp) REVERT: A 335 GLU cc_start: 0.7138 (tt0) cc_final: 0.6602 (tt0) REVERT: A 346 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6802 (mm-30) REVERT: A 350 GLN cc_start: 0.8353 (mt0) cc_final: 0.7982 (mt0) REVERT: A 399 THR cc_start: 0.8912 (OUTLIER) cc_final: 0.8668 (p) REVERT: A 400 TYR cc_start: 0.8280 (t80) cc_final: 0.7927 (t80) REVERT: A 404 GLN cc_start: 0.7731 (pt0) cc_final: 0.7096 (tt0) REVERT: A 430 LEU cc_start: 0.8531 (tp) cc_final: 0.8243 (tp) REVERT: A 473 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6513 (mm-30) REVERT: A 519 SER cc_start: 0.8701 (t) cc_final: 0.8201 (p) REVERT: A 524 TYR cc_start: 0.8418 (p90) cc_final: 0.7640 (p90) REVERT: A 536 LYS cc_start: 0.7832 (ttpp) cc_final: 0.7430 (ttmm) REVERT: A 538 LYS cc_start: 0.8278 (ttmm) cc_final: 0.7896 (ttmm) REVERT: E 52 LYS cc_start: 0.8291 (ttmm) cc_final: 0.8026 (ttmm) REVERT: E 65 SER cc_start: 0.8338 (t) cc_final: 0.8061 (t) REVERT: E 100 ASP cc_start: 0.7093 (t0) cc_final: 0.6484 (t0) REVERT: E 129 ILE cc_start: 0.8881 (mt) cc_final: 0.8569 (mt) REVERT: E 131 ASN cc_start: 0.7991 (m-40) cc_final: 0.7527 (m-40) REVERT: E 142 GLU cc_start: 0.7408 (pt0) cc_final: 0.6841 (pt0) REVERT: E 178 ASP cc_start: 0.6455 (t0) cc_final: 0.6092 (t0) REVERT: E 191 ARG cc_start: 0.4077 (mtt180) cc_final: 0.2751 (mmt90) REVERT: E 193 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6638 (mp0) REVERT: E 198 TYR cc_start: 0.8281 (m-80) cc_final: 0.7892 (m-80) REVERT: E 201 LYS cc_start: 0.8577 (mtpp) cc_final: 0.8351 (mtpp) REVERT: E 209 ARG cc_start: 0.8382 (pmt170) cc_final: 0.7374 (ptt180) REVERT: E 211 TYR cc_start: 0.5549 (m-80) cc_final: 0.4561 (m-10) REVERT: E 213 GLN cc_start: 0.8141 (tm-30) cc_final: 0.7541 (tm-30) REVERT: E 214 TRP cc_start: 0.8412 (p90) cc_final: 0.7806 (p90) REVERT: E 259 ASP cc_start: 0.6548 (m-30) cc_final: 0.6063 (m-30) REVERT: E 309 GLN cc_start: 0.6796 (pp30) cc_final: 0.6526 (pp30) REVERT: E 314 ARG cc_start: 0.5661 (mtp180) cc_final: 0.2546 (tpt90) REVERT: E 321 ASN cc_start: 0.7458 (p0) cc_final: 0.7187 (p0) REVERT: E 346 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7056 (mp0) REVERT: E 386 GLN cc_start: 0.7615 (tt0) cc_final: 0.7283 (tt0) REVERT: E 408 ARG cc_start: 0.7380 (tpp80) cc_final: 0.5835 (tpt90) REVERT: E 409 TYR cc_start: 0.8265 (t80) cc_final: 0.8007 (t80) REVERT: E 411 GLU cc_start: 0.7888 (mp0) cc_final: 0.7312 (mp0) REVERT: E 413 ASP cc_start: 0.6018 (t0) cc_final: 0.5698 (t0) REVERT: E 451 TYR cc_start: 0.3561 (OUTLIER) cc_final: 0.2634 (t80) REVERT: E 473 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6902 (mm-30) REVERT: E 491 GLN cc_start: 0.8779 (mm110) cc_final: 0.8388 (mm110) REVERT: E 524 TYR cc_start: 0.8307 (p90) cc_final: 0.7562 (p90) REVERT: E 544 THR cc_start: 0.7871 (p) cc_final: 0.7651 (p) REVERT: E 546 ASN cc_start: 0.8603 (p0) cc_final: 0.8164 (p0) REVERT: E 575 LYS cc_start: 0.8315 (mmtm) cc_final: 0.7995 (mmtm) REVERT: E 582 LYS cc_start: 0.3742 (tttt) cc_final: 0.2992 (ttmt) REVERT: F 52 LYS cc_start: 0.8456 (ttpp) cc_final: 0.7933 (ttpp) REVERT: F 54 LEU cc_start: 0.8374 (mm) cc_final: 0.8144 (mt) REVERT: F 80 ARG cc_start: 0.5982 (tpt170) cc_final: 0.5222 (mmt180) REVERT: F 81 ARG cc_start: 0.5870 (ptp-170) cc_final: 0.3703 (ptp-170) REVERT: F 95 ASN cc_start: 0.7422 (m-40) cc_final: 0.7183 (m-40) REVERT: F 109 TRP cc_start: 0.8614 (m100) cc_final: 0.7914 (m100) REVERT: F 121 PHE cc_start: 0.8460 (m-80) cc_final: 0.7941 (m-80) REVERT: F 127 GLN cc_start: 0.8300 (OUTLIER) cc_final: 0.7888 (tp-100) REVERT: F 129 ILE cc_start: 0.8935 (mt) cc_final: 0.8103 (mt) REVERT: F 131 ASN cc_start: 0.8243 (m-40) cc_final: 0.7923 (t0) REVERT: F 133 MET cc_start: 0.7766 (mpp) cc_final: 0.7343 (mpp) REVERT: F 145 ILE cc_start: 0.8610 (mt) cc_final: 0.8324 (mt) REVERT: F 147 ASN cc_start: 0.8153 (m-40) cc_final: 0.7808 (m-40) REVERT: F 166 ASN cc_start: 0.8440 (t0) cc_final: 0.8035 (t0) REVERT: F 201 LYS cc_start: 0.8273 (mtpt) cc_final: 0.8004 (mtpt) REVERT: F 213 GLN cc_start: 0.8166 (tm-30) cc_final: 0.7076 (tm-30) REVERT: F 215 ASP cc_start: 0.7284 (m-30) cc_final: 0.6842 (m-30) REVERT: F 230 THR cc_start: 0.8427 (m) cc_final: 0.7943 (p) REVERT: F 236 THR cc_start: 0.8560 (p) cc_final: 0.7657 (m) REVERT: F 237 ASP cc_start: 0.7104 (t0) cc_final: 0.6524 (t0) REVERT: F 271 LYS cc_start: 0.8223 (mtpp) cc_final: 0.7997 (mtpp) REVERT: F 323 ASN cc_start: 0.8337 (m-40) cc_final: 0.8059 (t0) REVERT: F 350 GLN cc_start: 0.8226 (mt0) cc_final: 0.7509 (mt0) REVERT: F 380 PHE cc_start: 0.7842 (p90) cc_final: 0.7579 (p90) REVERT: F 386 GLN cc_start: 0.7518 (tt0) cc_final: 0.7273 (tt0) REVERT: F 396 GLU cc_start: 0.7385 (tt0) cc_final: 0.7123 (tt0) REVERT: F 409 TYR cc_start: 0.7898 (t80) cc_final: 0.7359 (t80) REVERT: F 411 GLU cc_start: 0.7820 (mp0) cc_final: 0.6939 (mp0) REVERT: F 428 ASN cc_start: 0.8258 (m110) cc_final: 0.7971 (m110) REVERT: F 470 TRP cc_start: 0.8126 (p90) cc_final: 0.7758 (p90) REVERT: F 473 GLU cc_start: 0.7622 (mm-30) cc_final: 0.6944 (mm-30) REVERT: F 532 LYS cc_start: 0.8622 (ttpp) cc_final: 0.8333 (ttmm) REVERT: F 536 LYS cc_start: 0.7733 (mtpp) cc_final: 0.7282 (mtpp) REVERT: F 538 LYS cc_start: 0.8536 (OUTLIER) cc_final: 0.8063 (mtpp) REVERT: F 554 ASN cc_start: 0.7693 (p0) cc_final: 0.7359 (p0) REVERT: F 562 VAL cc_start: 0.8573 (m) cc_final: 0.8359 (p) REVERT: F 569 MET cc_start: 0.7032 (mmm) cc_final: 0.6517 (tmm) REVERT: F 570 LYS cc_start: 0.7794 (ptpt) cc_final: 0.7110 (ptpt) REVERT: F 582 LYS cc_start: 0.8655 (ptmt) cc_final: 0.8291 (ptmt) REVERT: F 583 LEU cc_start: 0.9013 (tt) cc_final: 0.8774 (tp) REVERT: C 45 PHE cc_start: 0.8404 (t80) cc_final: 0.8177 (t80) REVERT: C 48 GLN cc_start: 0.7878 (mt0) cc_final: 0.7082 (mt0) REVERT: C 50 GLU cc_start: 0.7585 (mt-10) cc_final: 0.7166 (mt-10) REVERT: C 60 GLU cc_start: 0.7526 (tt0) cc_final: 0.7275 (tt0) REVERT: C 75 GLU cc_start: 0.7784 (mt-10) cc_final: 0.7433 (mt-10) REVERT: C 113 ASP cc_start: 0.7597 (t0) cc_final: 0.7249 (t0) REVERT: C 142 GLU cc_start: 0.7263 (mt-10) cc_final: 0.6646 (mp0) REVERT: C 143 GLN cc_start: 0.7856 (mt0) cc_final: 0.7478 (mt0) REVERT: C 144 GLU cc_start: 0.7337 (mt-10) cc_final: 0.6898 (mt-10) REVERT: C 151 LYS cc_start: 0.7923 (mttm) cc_final: 0.7423 (mttm) REVERT: C 154 SER cc_start: 0.8428 (t) cc_final: 0.8150 (p) REVERT: C 165 TYR cc_start: 0.8439 (m-80) cc_final: 0.8032 (m-10) REVERT: C 168 ASP cc_start: 0.6526 (t0) cc_final: 0.6223 (t0) REVERT: C 174 MET cc_start: 0.7386 (mtp) cc_final: 0.6841 (mtp) REVERT: C 183 MET cc_start: 0.7563 (mmm) cc_final: 0.7254 (mmm) REVERT: C 190 MET cc_start: 0.7756 (tpp) cc_final: 0.7145 (tpp) REVERT: C 201 LYS cc_start: 0.8476 (mtpt) cc_final: 0.8120 (mtpt) REVERT: C 206 THR cc_start: 0.8461 (t) cc_final: 0.8041 (m) REVERT: C 215 ASP cc_start: 0.6801 (m-30) cc_final: 0.6513 (m-30) REVERT: C 218 LEU cc_start: 0.8306 (tp) cc_final: 0.7970 (tp) REVERT: C 237 ASP cc_start: 0.7303 (t0) cc_final: 0.6881 (t0) REVERT: C 256 ARG cc_start: 0.7507 (OUTLIER) cc_final: 0.7065 (tpt90) REVERT: C 268 PHE cc_start: 0.8044 (m-80) cc_final: 0.7807 (m-10) REVERT: C 349 THR cc_start: 0.8331 (p) cc_final: 0.7983 (t) REVERT: C 393 GLU cc_start: 0.7203 (pt0) cc_final: 0.6904 (pt0) REVERT: C 488 PHE cc_start: 0.8234 (m-80) cc_final: 0.7830 (m-80) REVERT: C 501 LYS cc_start: 0.8475 (ttpt) cc_final: 0.8141 (ttpt) REVERT: C 520 ARG cc_start: 0.8106 (mtm-85) cc_final: 0.7859 (mtm-85) REVERT: C 533 LEU cc_start: 0.8404 (tp) cc_final: 0.8163 (tt) REVERT: C 535 PHE cc_start: 0.8064 (m-80) cc_final: 0.7854 (m-80) REVERT: C 558 GLN cc_start: 0.8253 (pt0) cc_final: 0.7901 (pm20) REVERT: C 565 ASN cc_start: 0.8221 (p0) cc_final: 0.7865 (p0) REVERT: D 52 LYS cc_start: 0.8651 (ttmm) cc_final: 0.8385 (ttmm) REVERT: D 60 GLU cc_start: 0.7307 (tt0) cc_final: 0.6991 (tt0) REVERT: D 75 GLU cc_start: 0.7455 (mt-10) cc_final: 0.7065 (mt-10) REVERT: D 89 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8276 (ttmt) REVERT: D 107 THR cc_start: 0.8369 (m) cc_final: 0.8020 (t) REVERT: D 125 ASP cc_start: 0.7366 (m-30) cc_final: 0.6582 (m-30) REVERT: D 128 LEU cc_start: 0.8237 (tp) cc_final: 0.7984 (tp) REVERT: D 129 ILE cc_start: 0.8455 (mt) cc_final: 0.7937 (mt) REVERT: D 130 VAL cc_start: 0.8814 (t) cc_final: 0.8575 (m) REVERT: D 133 MET cc_start: 0.6911 (mmt) cc_final: 0.6412 (mmt) REVERT: D 134 SER cc_start: 0.8078 (p) cc_final: 0.7819 (p) REVERT: D 142 GLU cc_start: 0.7735 (pt0) cc_final: 0.7295 (pt0) REVERT: D 144 GLU cc_start: 0.7212 (pm20) cc_final: 0.6448 (pm20) REVERT: D 163 LYS cc_start: 0.8217 (mttt) cc_final: 0.7932 (mttm) REVERT: D 166 ASN cc_start: 0.7310 (m-40) cc_final: 0.6969 (m-40) REVERT: D 193 GLU cc_start: 0.6932 (tp30) cc_final: 0.6097 (tp30) REVERT: D 209 ARG cc_start: 0.5570 (ptt180) cc_final: 0.3476 (ppt170) REVERT: D 210 TYR cc_start: 0.8160 (p90) cc_final: 0.7848 (p90) REVERT: D 211 TYR cc_start: 0.8579 (m-10) cc_final: 0.8238 (m-80) REVERT: D 241 VAL cc_start: 0.7876 (t) cc_final: 0.7628 (p) REVERT: D 242 GLN cc_start: 0.8120 (tt0) cc_final: 0.7596 (tt0) REVERT: D 245 THR cc_start: 0.8328 (OUTLIER) cc_final: 0.8085 (p) REVERT: D 259 ASP cc_start: 0.6515 (m-30) cc_final: 0.6019 (m-30) REVERT: D 269 ASP cc_start: 0.7296 (p0) cc_final: 0.6779 (p0) REVERT: D 354 LYS cc_start: 0.8452 (tptm) cc_final: 0.8080 (tptm) REVERT: D 387 LYS cc_start: 0.8444 (ttmt) cc_final: 0.8223 (ttmt) REVERT: D 396 GLU cc_start: 0.7683 (tt0) cc_final: 0.7145 (tt0) REVERT: D 471 ASP cc_start: 0.6414 (t0) cc_final: 0.6116 (t0) REVERT: D 536 LYS cc_start: 0.7840 (ttpp) cc_final: 0.7364 (ttpp) REVERT: D 550 GLN cc_start: 0.7529 (mm-40) cc_final: 0.7195 (mm-40) REVERT: D 565 ASN cc_start: 0.7996 (p0) cc_final: 0.7591 (p0) REVERT: D 569 MET cc_start: 0.7025 (mmm) cc_final: 0.6676 (mmm) REVERT: D 570 LYS cc_start: 0.8336 (ptpt) cc_final: 0.7850 (ptpt) REVERT: I 60 GLU cc_start: 0.7560 (tt0) cc_final: 0.7305 (tt0) REVERT: I 89 LYS cc_start: 0.8376 (tppt) cc_final: 0.8007 (tppt) REVERT: I 115 ASN cc_start: 0.8210 (t0) cc_final: 0.7830 (t0) REVERT: I 144 GLU cc_start: 0.7792 (pt0) cc_final: 0.7466 (pt0) REVERT: I 146 PHE cc_start: 0.8328 (p90) cc_final: 0.8032 (p90) REVERT: I 165 TYR cc_start: 0.8435 (m-80) cc_final: 0.8144 (m-10) REVERT: I 177 LEU cc_start: 0.8350 (tp) cc_final: 0.7999 (tp) REVERT: I 185 PHE cc_start: 0.8140 (t80) cc_final: 0.7603 (t80) REVERT: I 198 TYR cc_start: 0.7781 (m-80) cc_final: 0.7521 (m-80) REVERT: I 201 LYS cc_start: 0.8698 (mtpt) cc_final: 0.8426 (mtpt) REVERT: I 211 TYR cc_start: 0.5431 (m-10) cc_final: 0.4066 (m-10) REVERT: I 283 ARG cc_start: 0.7535 (tpp80) cc_final: 0.7295 (tpp80) REVERT: I 302 ASN cc_start: 0.8216 (m-40) cc_final: 0.7854 (m110) REVERT: I 310 GLN cc_start: 0.8018 (mt0) cc_final: 0.7516 (mt0) REVERT: I 319 MET cc_start: 0.7158 (mtp) cc_final: 0.6748 (mtp) REVERT: I 377 ARG cc_start: 0.8357 (ttt90) cc_final: 0.8024 (ttt90) REVERT: I 378 TYR cc_start: 0.8413 (m-80) cc_final: 0.8100 (m-80) REVERT: I 380 PHE cc_start: 0.7363 (p90) cc_final: 0.6133 (p90) REVERT: I 396 GLU cc_start: 0.7234 (tt0) cc_final: 0.6684 (tt0) REVERT: I 404 GLN cc_start: 0.7713 (pp30) cc_final: 0.7195 (pp30) REVERT: I 414 TRP cc_start: 0.8349 (p-90) cc_final: 0.7032 (p-90) REVERT: I 415 ILE cc_start: 0.8410 (mt) cc_final: 0.7756 (mt) REVERT: I 416 GLN cc_start: 0.7768 (pt0) cc_final: 0.7481 (pt0) REVERT: I 443 ASN cc_start: 0.7785 (p0) cc_final: 0.7527 (p0) REVERT: I 451 TYR cc_start: 0.8401 (t80) cc_final: 0.7900 (t80) REVERT: I 463 VAL cc_start: 0.8587 (OUTLIER) cc_final: 0.8283 (m) REVERT: I 472 LYS cc_start: 0.8045 (tttt) cc_final: 0.7672 (tttt) REVERT: I 501 LYS cc_start: 0.7521 (ttpp) cc_final: 0.7285 (ttpp) REVERT: I 530 LYS cc_start: 0.8349 (pttt) cc_final: 0.8059 (pttt) REVERT: I 532 LYS cc_start: 0.8031 (ttmm) cc_final: 0.7725 (ttmm) REVERT: I 560 ASN cc_start: 0.8128 (m-40) cc_final: 0.7413 (m110) REVERT: I 561 TYR cc_start: 0.8059 (m-80) cc_final: 0.7299 (m-80) REVERT: I 569 MET cc_start: 0.6618 (mmm) cc_final: 0.6210 (mmm) REVERT: I 582 LYS cc_start: 0.8299 (pttm) cc_final: 0.7984 (pttm) REVERT: B 52 LYS cc_start: 0.8318 (ttmm) cc_final: 0.7933 (ttmm) REVERT: B 62 THR cc_start: 0.8409 (m) cc_final: 0.7920 (p) REVERT: B 73 MET cc_start: 0.7375 (ptt) cc_final: 0.7164 (ptt) REVERT: B 92 VAL cc_start: 0.8414 (t) cc_final: 0.8136 (p) REVERT: B 104 GLN cc_start: 0.8258 (pt0) cc_final: 0.7886 (pt0) REVERT: B 113 ASP cc_start: 0.7431 (t0) cc_final: 0.7095 (t0) REVERT: B 125 ASP cc_start: 0.7174 (m-30) cc_final: 0.6715 (m-30) REVERT: B 127 GLN cc_start: 0.6912 (tt0) cc_final: 0.6555 (tt0) REVERT: B 131 ASN cc_start: 0.7714 (m-40) cc_final: 0.6895 (m110) REVERT: B 144 GLU cc_start: 0.7399 (pm20) cc_final: 0.7008 (pm20) REVERT: B 145 ILE cc_start: 0.8697 (mm) cc_final: 0.8340 (mm) REVERT: B 150 LEU cc_start: 0.8521 (mp) cc_final: 0.8305 (mp) REVERT: B 163 LYS cc_start: 0.8602 (mttt) cc_final: 0.8292 (mttt) REVERT: B 178 ASP cc_start: 0.5907 (t0) cc_final: 0.5432 (t0) REVERT: B 201 LYS cc_start: 0.8463 (mtpt) cc_final: 0.8161 (mtpt) REVERT: B 213 GLN cc_start: 0.7989 (tm-30) cc_final: 0.6757 (tm-30) REVERT: B 215 ASP cc_start: 0.7168 (m-30) cc_final: 0.6636 (m-30) REVERT: B 237 ASP cc_start: 0.8490 (t0) cc_final: 0.8140 (t0) REVERT: B 239 ASP cc_start: 0.7323 (m-30) cc_final: 0.6612 (m-30) REVERT: B 274 ARG cc_start: 0.7952 (mtt-85) cc_final: 0.7342 (mtt-85) REVERT: B 345 PHE cc_start: 0.8148 (m-10) cc_final: 0.7901 (m-80) REVERT: B 350 GLN cc_start: 0.7785 (mm-40) cc_final: 0.7520 (mm-40) REVERT: B 353 PHE cc_start: 0.8066 (p90) cc_final: 0.7752 (p90) REVERT: B 377 ARG cc_start: 0.8563 (tpt170) cc_final: 0.7922 (tpt-90) REVERT: B 387 LYS cc_start: 0.8269 (ttpt) cc_final: 0.7769 (ttmm) REVERT: B 397 ARG cc_start: 0.8588 (ptp90) cc_final: 0.8147 (ptp-110) REVERT: B 404 GLN cc_start: 0.7050 (pp30) cc_final: 0.6310 (pp30) REVERT: B 408 ARG cc_start: 0.7443 (mmt90) cc_final: 0.5717 (tpt90) REVERT: B 411 GLU cc_start: 0.7709 (mp0) cc_final: 0.7408 (mp0) REVERT: B 446 ASN cc_start: 0.8394 (m-40) cc_final: 0.7916 (m-40) REVERT: B 479 LYS cc_start: 0.8608 (mttm) cc_final: 0.8217 (mttm) REVERT: B 481 ARG cc_start: 0.8672 (mmm-85) cc_final: 0.8166 (mmm-85) REVERT: B 510 TYR cc_start: 0.7889 (t80) cc_final: 0.7346 (t80) REVERT: B 523 THR cc_start: 0.8712 (OUTLIER) cc_final: 0.8390 (p) REVERT: B 530 LYS cc_start: 0.8540 (ptmt) cc_final: 0.7697 (ptmt) REVERT: B 532 LYS cc_start: 0.8191 (mtmt) cc_final: 0.7872 (mtpp) REVERT: B 538 LYS cc_start: 0.8650 (tttp) cc_final: 0.8426 (tttp) REVERT: B 550 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7272 (mm-40) outliers start: 120 outliers final: 86 residues processed: 1689 average time/residue: 0.4684 time to fit residues: 1230.9409 Evaluate side-chains 1725 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 1624 time to evaluate : 4.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 106 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 195 LEU Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 489 VAL Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 283 ARG Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 425 THR Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 322 THR Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 477 ASP Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 77 GLU Chi-restraints excluded: chain C residue 256 ARG Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 526 ASP Chi-restraints excluded: chain D residue 553 ILE Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 466 ASN Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 151 LYS Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 416 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 362 optimal weight: 40.0000 chunk 382 optimal weight: 7.9990 chunk 348 optimal weight: 30.0000 chunk 371 optimal weight: 3.9990 chunk 223 optimal weight: 7.9990 chunk 161 optimal weight: 9.9990 chunk 291 optimal weight: 2.9990 chunk 114 optimal weight: 0.9980 chunk 336 optimal weight: 5.9990 chunk 351 optimal weight: 30.0000 chunk 370 optimal weight: 9.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS A 86 ASN A 127 GLN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 47 ASN E 102 HIS E 248 ASN E 296 GLN E 483 HIS E 491 GLN E 505 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 403 HIS F 416 GLN ** C 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 HIS I 350 GLN I 428 ASN I 492 ASN ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 558 GLN I 577 GLN ** B 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 143 GLN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7252 moved from start: 0.3359 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 33700 Z= 0.353 Angle : 0.620 11.355 46093 Z= 0.312 Chirality : 0.046 0.290 5018 Planarity : 0.005 0.065 6057 Dihedral : 5.316 61.393 4479 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 3.84 % Allowed : 25.83 % Favored : 70.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % 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: -0.54 (0.13), residues: 3911 helix: 0.40 (0.44), residues: 130 sheet: -0.21 (0.17), residues: 961 loop : -0.42 (0.12), residues: 2820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP I 529 HIS 0.006 0.001 HIS C 234 PHE 0.033 0.002 PHE D 353 TYR 0.040 0.002 TYR G 211 ARG 0.008 0.001 ARG G 216 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1795 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1661 time to evaluate : 3.807 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: G 60 GLU cc_start: 0.7595 (tt0) cc_final: 0.7196 (tt0) REVERT: G 79 TYR cc_start: 0.8752 (m-80) cc_final: 0.8063 (m-10) REVERT: G 87 MET cc_start: 0.7859 (tpp) cc_final: 0.7609 (tpp) REVERT: G 95 ASN cc_start: 0.7780 (m-40) cc_final: 0.7312 (m110) REVERT: G 98 LEU cc_start: 0.7995 (mm) cc_final: 0.7400 (mm) REVERT: G 100 ASP cc_start: 0.6930 (m-30) cc_final: 0.6426 (m-30) REVERT: G 120 TRP cc_start: 0.8403 (m100) cc_final: 0.7760 (m100) REVERT: G 125 ASP cc_start: 0.7356 (m-30) cc_final: 0.6946 (m-30) REVERT: G 136 LEU cc_start: 0.8651 (tp) cc_final: 0.8390 (tp) REVERT: G 142 GLU cc_start: 0.8035 (pt0) cc_final: 0.7377 (pt0) REVERT: G 144 GLU cc_start: 0.7245 (pm20) cc_final: 0.6692 (pm20) REVERT: G 173 LEU cc_start: 0.8385 (tp) cc_final: 0.8152 (tp) REVERT: G 174 MET cc_start: 0.7747 (mtp) cc_final: 0.6709 (mtp) REVERT: G 190 MET cc_start: 0.7827 (mtm) cc_final: 0.7425 (mtm) REVERT: G 207 PRO cc_start: 0.8727 (Cg_exo) cc_final: 0.8419 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7774 (t0) cc_final: 0.7481 (t0) REVERT: G 242 GLN cc_start: 0.7885 (mt0) cc_final: 0.6819 (mt0) REVERT: G 244 TYR cc_start: 0.7683 (m-80) cc_final: 0.7378 (m-80) REVERT: G 247 GLU cc_start: 0.7609 (mp0) cc_final: 0.7386 (mp0) REVERT: G 259 ASP cc_start: 0.6555 (m-30) cc_final: 0.6298 (m-30) REVERT: G 271 LYS cc_start: 0.8510 (mtpp) cc_final: 0.8284 (ttmm) REVERT: G 297 SER cc_start: 0.7502 (p) cc_final: 0.7194 (p) REVERT: G 311 ASP cc_start: 0.7727 (p0) cc_final: 0.7263 (p0) REVERT: G 319 MET cc_start: 0.7832 (mmm) cc_final: 0.7241 (mmm) REVERT: G 350 GLN cc_start: 0.7649 (mt0) cc_final: 0.7131 (mt0) REVERT: G 354 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8314 (ptmm) REVERT: G 380 PHE cc_start: 0.7812 (p90) cc_final: 0.7323 (p90) REVERT: G 382 ARG cc_start: 0.5945 (mtp180) cc_final: 0.5463 (mtp180) REVERT: G 383 GLN cc_start: 0.7827 (mt0) cc_final: 0.7482 (tt0) REVERT: G 396 GLU cc_start: 0.7549 (tt0) cc_final: 0.7119 (tt0) REVERT: G 417 ASN cc_start: 0.8379 (t0) cc_final: 0.7866 (t0) REVERT: G 446 ASN cc_start: 0.8199 (m-40) cc_final: 0.7958 (m-40) REVERT: G 457 LEU cc_start: 0.7868 (mt) cc_final: 0.7603 (mt) REVERT: G 475 ASP cc_start: 0.8368 (t0) cc_final: 0.7672 (t0) REVERT: G 501 LYS cc_start: 0.8159 (tttt) cc_final: 0.6944 (ttpp) REVERT: G 530 LYS cc_start: 0.8040 (tmmt) cc_final: 0.6504 (ttmt) REVERT: G 532 LYS cc_start: 0.8136 (tttp) cc_final: 0.7899 (tttp) REVERT: G 538 LYS cc_start: 0.7947 (tttp) cc_final: 0.7591 (tttp) REVERT: G 569 MET cc_start: 0.7536 (tmm) cc_final: 0.7127 (tmm) REVERT: G 570 LYS cc_start: 0.8349 (ptpt) cc_final: 0.7724 (ptpt) REVERT: G 574 GLU cc_start: 0.6927 (mm-30) cc_final: 0.6724 (mm-30) REVERT: G 577 GLN cc_start: 0.8039 (mt0) cc_final: 0.7612 (mt0) REVERT: A 47 ASN cc_start: 0.7985 (t0) cc_final: 0.7680 (t0) REVERT: A 52 LYS cc_start: 0.8087 (ttmm) cc_final: 0.7767 (ttmm) REVERT: A 73 MET cc_start: 0.7392 (ptt) cc_final: 0.7085 (ptt) REVERT: A 144 GLU cc_start: 0.6983 (pm20) cc_final: 0.6287 (pm20) REVERT: A 150 LEU cc_start: 0.8361 (mp) cc_final: 0.8048 (mp) REVERT: A 151 LYS cc_start: 0.8021 (mtmm) cc_final: 0.7612 (mtmm) REVERT: A 183 MET cc_start: 0.7746 (mmm) cc_final: 0.7453 (mmm) REVERT: A 194 THR cc_start: 0.8659 (OUTLIER) cc_final: 0.8281 (p) REVERT: A 201 LYS cc_start: 0.8429 (mtpp) cc_final: 0.8101 (mtpp) REVERT: A 216 ARG cc_start: 0.7338 (tpt-90) cc_final: 0.7109 (tpt-90) REVERT: A 230 THR cc_start: 0.8513 (m) cc_final: 0.8271 (t) REVERT: A 234 HIS cc_start: 0.7948 (m170) cc_final: 0.7440 (m170) REVERT: A 237 ASP cc_start: 0.8088 (t0) cc_final: 0.7860 (t0) REVERT: A 259 ASP cc_start: 0.6941 (m-30) cc_final: 0.6672 (m-30) REVERT: A 260 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7349 (tt0) REVERT: A 312 LYS cc_start: 0.8730 (mmmm) cc_final: 0.8249 (mmmm) REVERT: A 313 ARG cc_start: 0.8488 (mtt90) cc_final: 0.7849 (mtt90) REVERT: A 319 MET cc_start: 0.7821 (mtp) cc_final: 0.7201 (mtp) REVERT: A 335 GLU cc_start: 0.7149 (tt0) cc_final: 0.6612 (tt0) REVERT: A 346 GLU cc_start: 0.7323 (mm-30) cc_final: 0.6830 (mm-30) REVERT: A 350 GLN cc_start: 0.8422 (mt0) cc_final: 0.8049 (mt0) REVERT: A 353 PHE cc_start: 0.8311 (p90) cc_final: 0.7871 (p90) REVERT: A 399 THR cc_start: 0.8908 (OUTLIER) cc_final: 0.8633 (p) REVERT: A 400 TYR cc_start: 0.8287 (t80) cc_final: 0.7998 (t80) REVERT: A 404 GLN cc_start: 0.7759 (pt0) cc_final: 0.7102 (tt0) REVERT: A 430 LEU cc_start: 0.8557 (tp) cc_final: 0.8286 (tp) REVERT: A 433 THR cc_start: 0.8491 (p) cc_final: 0.8042 (t) REVERT: A 473 GLU cc_start: 0.7320 (mm-30) cc_final: 0.6610 (mm-30) REVERT: A 519 SER cc_start: 0.8728 (t) cc_final: 0.8263 (p) REVERT: A 538 LYS cc_start: 0.8266 (ttmm) cc_final: 0.7884 (ttmm) REVERT: A 574 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6882 (mm-30) REVERT: E 52 LYS cc_start: 0.8395 (ttmm) cc_final: 0.8143 (ttmm) REVERT: E 65 SER cc_start: 0.8426 (t) cc_final: 0.8166 (t) REVERT: E 67 ARG cc_start: 0.7709 (mmt-90) cc_final: 0.7377 (mmt90) REVERT: E 100 ASP cc_start: 0.7070 (t0) cc_final: 0.6610 (t70) REVERT: E 131 ASN cc_start: 0.8034 (m-40) cc_final: 0.7626 (m-40) REVERT: E 142 GLU cc_start: 0.7364 (pt0) cc_final: 0.6908 (pt0) REVERT: E 178 ASP cc_start: 0.6502 (t0) cc_final: 0.6143 (t70) REVERT: E 191 ARG cc_start: 0.4523 (mtt180) cc_final: 0.3315 (mmt90) REVERT: E 193 GLU cc_start: 0.7257 (mt-10) cc_final: 0.6662 (mp0) REVERT: E 198 TYR cc_start: 0.8360 (m-80) cc_final: 0.8004 (m-80) REVERT: E 209 ARG cc_start: 0.8428 (pmt170) cc_final: 0.7502 (ptt180) REVERT: E 213 GLN cc_start: 0.8181 (tm-30) cc_final: 0.7575 (tm-30) REVERT: E 214 TRP cc_start: 0.8532 (p90) cc_final: 0.7844 (p90) REVERT: E 253 HIS cc_start: 0.8475 (m90) cc_final: 0.8224 (m-70) REVERT: E 259 ASP cc_start: 0.6514 (m-30) cc_final: 0.6158 (m-30) REVERT: E 314 ARG cc_start: 0.5647 (mtp180) cc_final: 0.2601 (tpt90) REVERT: E 321 ASN cc_start: 0.7454 (p0) cc_final: 0.7217 (p0) REVERT: E 346 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7030 (mp0) REVERT: E 408 ARG cc_start: 0.7504 (tpp80) cc_final: 0.5890 (tpt90) REVERT: E 409 TYR cc_start: 0.8361 (t80) cc_final: 0.8072 (t80) REVERT: E 411 GLU cc_start: 0.7922 (mp0) cc_final: 0.7348 (mp0) REVERT: E 413 ASP cc_start: 0.6154 (t0) cc_final: 0.5746 (t0) REVERT: E 416 GLN cc_start: 0.8359 (pt0) cc_final: 0.8151 (pt0) REVERT: E 451 TYR cc_start: 0.3393 (OUTLIER) cc_final: 0.2272 (t80) REVERT: E 473 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6989 (mm-30) REVERT: E 501 LYS cc_start: 0.8291 (ttpp) cc_final: 0.8048 (ttpp) REVERT: E 524 TYR cc_start: 0.8218 (p90) cc_final: 0.7375 (p90) REVERT: E 544 THR cc_start: 0.7832 (p) cc_final: 0.7628 (p) REVERT: E 546 ASN cc_start: 0.8562 (p0) cc_final: 0.8126 (p0) REVERT: E 575 LYS cc_start: 0.8353 (mmtm) cc_final: 0.8043 (mmtm) REVERT: E 582 LYS cc_start: 0.3458 (tttt) cc_final: 0.2369 (tttt) REVERT: F 52 LYS cc_start: 0.8457 (ttpp) cc_final: 0.7932 (ttpp) REVERT: F 54 LEU cc_start: 0.8352 (mm) cc_final: 0.8120 (mt) REVERT: F 80 ARG cc_start: 0.6021 (tpt170) cc_final: 0.5683 (mmt180) REVERT: F 95 ASN cc_start: 0.7505 (m-40) cc_final: 0.7242 (m-40) REVERT: F 109 TRP cc_start: 0.8623 (m100) cc_final: 0.8415 (m100) REVERT: F 127 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.7980 (tp-100) REVERT: F 129 ILE cc_start: 0.8938 (mt) cc_final: 0.8031 (mt) REVERT: F 133 MET cc_start: 0.7801 (mpp) cc_final: 0.7192 (mpp) REVERT: F 145 ILE cc_start: 0.8775 (mt) cc_final: 0.8510 (mt) REVERT: F 147 ASN cc_start: 0.8199 (m-40) cc_final: 0.7919 (m-40) REVERT: F 166 ASN cc_start: 0.8393 (t0) cc_final: 0.7983 (t0) REVERT: F 201 LYS cc_start: 0.8234 (mtpt) cc_final: 0.7966 (mtpt) REVERT: F 213 GLN cc_start: 0.8199 (tm-30) cc_final: 0.7187 (tm-30) REVERT: F 215 ASP cc_start: 0.7281 (m-30) cc_final: 0.6774 (m-30) REVERT: F 236 THR cc_start: 0.8554 (p) cc_final: 0.7639 (m) REVERT: F 237 ASP cc_start: 0.7221 (t0) cc_final: 0.6852 (t0) REVERT: F 254 LEU cc_start: 0.8480 (mp) cc_final: 0.8173 (mm) REVERT: F 271 LYS cc_start: 0.8244 (mtpp) cc_final: 0.8032 (mtpp) REVERT: F 302 ASN cc_start: 0.7506 (OUTLIER) cc_final: 0.7251 (p0) REVERT: F 319 MET cc_start: 0.7518 (mtm) cc_final: 0.7044 (mtm) REVERT: F 323 ASN cc_start: 0.8474 (m-40) cc_final: 0.8227 (m-40) REVERT: F 335 GLU cc_start: 0.7220 (tt0) cc_final: 0.6991 (tt0) REVERT: F 350 GLN cc_start: 0.8188 (mt0) cc_final: 0.7383 (mt0) REVERT: F 380 PHE cc_start: 0.7974 (p90) cc_final: 0.7598 (p90) REVERT: F 386 GLN cc_start: 0.7712 (tt0) cc_final: 0.7458 (tt0) REVERT: F 396 GLU cc_start: 0.7462 (tt0) cc_final: 0.7227 (tt0) REVERT: F 409 TYR cc_start: 0.8003 (t80) cc_final: 0.7342 (t80) REVERT: F 411 GLU cc_start: 0.7879 (mp0) cc_final: 0.6971 (mp0) REVERT: F 428 ASN cc_start: 0.8286 (m110) cc_final: 0.8075 (m110) REVERT: F 470 TRP cc_start: 0.8100 (p90) cc_final: 0.7743 (p90) REVERT: F 473 GLU cc_start: 0.7635 (mm-30) cc_final: 0.6941 (mm-30) REVERT: F 485 ASN cc_start: 0.8074 (p0) cc_final: 0.7668 (p0) REVERT: F 501 LYS cc_start: 0.8114 (ttpt) cc_final: 0.7872 (ttpp) REVERT: F 532 LYS cc_start: 0.8616 (ttpp) cc_final: 0.8332 (ttmm) REVERT: F 536 LYS cc_start: 0.7705 (mtpp) cc_final: 0.7274 (mtpp) REVERT: F 538 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8113 (mtpp) REVERT: F 554 ASN cc_start: 0.7643 (p0) cc_final: 0.7335 (p0) REVERT: F 562 VAL cc_start: 0.8577 (m) cc_final: 0.8356 (p) REVERT: F 569 MET cc_start: 0.7225 (mmm) cc_final: 0.6821 (tmm) REVERT: F 570 LYS cc_start: 0.7827 (ptpt) cc_final: 0.7291 (ptpt) REVERT: F 582 LYS cc_start: 0.8644 (ptmt) cc_final: 0.8266 (ptmt) REVERT: F 583 LEU cc_start: 0.8967 (tt) cc_final: 0.8749 (tp) REVERT: C 50 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7220 (mt-10) REVERT: C 60 GLU cc_start: 0.7535 (tt0) cc_final: 0.7293 (tt0) REVERT: C 75 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7484 (mt-10) REVERT: C 113 ASP cc_start: 0.7486 (t0) cc_final: 0.7230 (t0) REVERT: C 142 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6631 (mp0) REVERT: C 144 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6959 (mt-10) REVERT: C 151 LYS cc_start: 0.7978 (mttm) cc_final: 0.7453 (mttm) REVERT: C 165 TYR cc_start: 0.8449 (m-80) cc_final: 0.8249 (m-10) REVERT: C 168 ASP cc_start: 0.6583 (t0) cc_final: 0.6254 (t0) REVERT: C 174 MET cc_start: 0.7340 (mtp) cc_final: 0.6876 (mtp) REVERT: C 183 MET cc_start: 0.7587 (mmm) cc_final: 0.7279 (mmm) REVERT: C 190 MET cc_start: 0.7785 (tpp) cc_final: 0.7112 (tpp) REVERT: C 201 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8110 (mtpt) REVERT: C 206 THR cc_start: 0.8461 (t) cc_final: 0.7972 (m) REVERT: C 215 ASP cc_start: 0.6943 (m-30) cc_final: 0.6655 (m-30) REVERT: C 218 LEU cc_start: 0.8312 (tp) cc_final: 0.7958 (tp) REVERT: C 237 ASP cc_start: 0.7392 (t0) cc_final: 0.6988 (t0) REVERT: C 256 ARG cc_start: 0.7323 (OUTLIER) cc_final: 0.7014 (tpt90) REVERT: C 268 PHE cc_start: 0.8113 (m-80) cc_final: 0.7810 (m-80) REVERT: C 349 THR cc_start: 0.8326 (p) cc_final: 0.7991 (t) REVERT: C 393 GLU cc_start: 0.7257 (pt0) cc_final: 0.6939 (pt0) REVERT: C 469 ILE cc_start: 0.8182 (mt) cc_final: 0.7948 (mt) REVERT: C 488 PHE cc_start: 0.8306 (m-80) cc_final: 0.7851 (m-80) REVERT: C 501 LYS cc_start: 0.8374 (ttpt) cc_final: 0.8046 (ttpt) REVERT: C 558 GLN cc_start: 0.8276 (pt0) cc_final: 0.7910 (pm20) REVERT: C 565 ASN cc_start: 0.8327 (p0) cc_final: 0.7993 (p0) REVERT: D 52 LYS cc_start: 0.8601 (ttmm) cc_final: 0.8345 (ttmm) REVERT: D 60 GLU cc_start: 0.7368 (tt0) cc_final: 0.7014 (tt0) REVERT: D 75 GLU cc_start: 0.7579 (mt-10) cc_final: 0.7189 (mt-10) REVERT: D 89 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8276 (ttmt) REVERT: D 125 ASP cc_start: 0.7493 (m-30) cc_final: 0.6654 (m-30) REVERT: D 126 TRP cc_start: 0.8733 (t-100) cc_final: 0.8253 (t-100) REVERT: D 128 LEU cc_start: 0.8269 (tp) cc_final: 0.8015 (tp) REVERT: D 129 ILE cc_start: 0.8472 (mt) cc_final: 0.7963 (mt) REVERT: D 133 MET cc_start: 0.7044 (mmt) cc_final: 0.6552 (mmt) REVERT: D 142 GLU cc_start: 0.7772 (pt0) cc_final: 0.7335 (pt0) REVERT: D 144 GLU cc_start: 0.7233 (pm20) cc_final: 0.6467 (pm20) REVERT: D 163 LYS cc_start: 0.8234 (mttt) cc_final: 0.7938 (mttm) REVERT: D 166 ASN cc_start: 0.7387 (m-40) cc_final: 0.7047 (m-40) REVERT: D 193 GLU cc_start: 0.6964 (tp30) cc_final: 0.6067 (tp30) REVERT: D 209 ARG cc_start: 0.5519 (ptt180) cc_final: 0.3509 (ppt170) REVERT: D 210 TYR cc_start: 0.8122 (p90) cc_final: 0.7867 (p90) REVERT: D 211 TYR cc_start: 0.8563 (m-10) cc_final: 0.8230 (m-80) REVERT: D 241 VAL cc_start: 0.8045 (t) cc_final: 0.7795 (p) REVERT: D 242 GLN cc_start: 0.8098 (tt0) cc_final: 0.7535 (tt0) REVERT: D 245 THR cc_start: 0.8434 (OUTLIER) cc_final: 0.8188 (p) REVERT: D 259 ASP cc_start: 0.6609 (m-30) cc_final: 0.6075 (m-30) REVERT: D 269 ASP cc_start: 0.7392 (p0) cc_final: 0.6860 (p0) REVERT: D 354 LYS cc_start: 0.8402 (tptm) cc_final: 0.8033 (tptm) REVERT: D 387 LYS cc_start: 0.8527 (ttmt) cc_final: 0.8291 (ttmt) REVERT: D 396 GLU cc_start: 0.7679 (tt0) cc_final: 0.7121 (tt0) REVERT: D 520 ARG cc_start: 0.8606 (mpp80) cc_final: 0.8120 (mpp80) REVERT: D 536 LYS cc_start: 0.7912 (ttpp) cc_final: 0.7652 (ttpp) REVERT: D 550 GLN cc_start: 0.7536 (mm-40) cc_final: 0.7138 (mm-40) REVERT: D 565 ASN cc_start: 0.8098 (p0) cc_final: 0.7700 (p0) REVERT: D 569 MET cc_start: 0.7039 (mmm) cc_final: 0.6632 (mmm) REVERT: D 570 LYS cc_start: 0.8318 (ptpt) cc_final: 0.7857 (ptpt) REVERT: I 60 GLU cc_start: 0.7571 (tt0) cc_final: 0.7330 (tt0) REVERT: I 89 LYS cc_start: 0.8336 (tppt) cc_final: 0.8006 (tppt) REVERT: I 115 ASN cc_start: 0.8066 (t0) cc_final: 0.7693 (t0) REVERT: I 144 GLU cc_start: 0.7822 (pt0) cc_final: 0.7441 (pt0) REVERT: I 146 PHE cc_start: 0.8300 (p90) cc_final: 0.7997 (p90) REVERT: I 165 TYR cc_start: 0.8443 (m-80) cc_final: 0.8161 (m-10) REVERT: I 177 LEU cc_start: 0.8358 (tp) cc_final: 0.8006 (tp) REVERT: I 185 PHE cc_start: 0.8124 (t80) cc_final: 0.7632 (t80) REVERT: I 198 TYR cc_start: 0.7843 (m-80) cc_final: 0.7558 (m-80) REVERT: I 201 LYS cc_start: 0.8689 (mtpt) cc_final: 0.8417 (mtpt) REVERT: I 209 ARG cc_start: 0.2976 (mtt180) cc_final: 0.2022 (ptm160) REVERT: I 215 ASP cc_start: 0.6786 (m-30) cc_final: 0.6573 (m-30) REVERT: I 268 PHE cc_start: 0.8049 (m-80) cc_final: 0.7527 (m-80) REVERT: I 283 ARG cc_start: 0.7721 (tpp80) cc_final: 0.7385 (ttp80) REVERT: I 285 LEU cc_start: 0.7947 (mt) cc_final: 0.7642 (mt) REVERT: I 302 ASN cc_start: 0.8211 (m-40) cc_final: 0.7722 (m110) REVERT: I 310 GLN cc_start: 0.8112 (mt0) cc_final: 0.7667 (mt0) REVERT: I 319 MET cc_start: 0.7224 (mtp) cc_final: 0.6808 (mtt) REVERT: I 377 ARG cc_start: 0.8351 (ttt90) cc_final: 0.8016 (ttt90) REVERT: I 378 TYR cc_start: 0.8439 (m-80) cc_final: 0.8115 (m-80) REVERT: I 380 PHE cc_start: 0.7381 (p90) cc_final: 0.6307 (p90) REVERT: I 396 GLU cc_start: 0.7395 (tt0) cc_final: 0.6893 (tt0) REVERT: I 404 GLN cc_start: 0.7700 (pp30) cc_final: 0.7204 (pp30) REVERT: I 414 TRP cc_start: 0.8329 (p-90) cc_final: 0.7118 (p-90) REVERT: I 415 ILE cc_start: 0.8414 (mt) cc_final: 0.7707 (mt) REVERT: I 416 GLN cc_start: 0.7757 (pt0) cc_final: 0.7453 (pt0) REVERT: I 443 ASN cc_start: 0.7681 (p0) cc_final: 0.7306 (p0) REVERT: I 451 TYR cc_start: 0.8468 (t80) cc_final: 0.7911 (t80) REVERT: I 463 VAL cc_start: 0.8589 (OUTLIER) cc_final: 0.8338 (m) REVERT: I 472 LYS cc_start: 0.8136 (tttt) cc_final: 0.7754 (tttt) REVERT: I 501 LYS cc_start: 0.7641 (ttpp) cc_final: 0.7406 (ttpp) REVERT: I 530 LYS cc_start: 0.8291 (pttt) cc_final: 0.7911 (pttt) REVERT: I 532 LYS cc_start: 0.7920 (ttmm) cc_final: 0.7580 (ttmm) REVERT: I 538 LYS cc_start: 0.8137 (tttp) cc_final: 0.7756 (tttp) REVERT: I 549 GLN cc_start: 0.8162 (tt0) cc_final: 0.6806 (tt0) REVERT: I 560 ASN cc_start: 0.8184 (m-40) cc_final: 0.7468 (m110) REVERT: I 561 TYR cc_start: 0.8144 (m-80) cc_final: 0.7397 (m-80) REVERT: I 582 LYS cc_start: 0.8378 (pttm) cc_final: 0.8050 (pttm) REVERT: B 45 PHE cc_start: 0.8299 (t80) cc_final: 0.8074 (t80) REVERT: B 52 LYS cc_start: 0.8376 (ttmm) cc_final: 0.7964 (ttmm) REVERT: B 62 THR cc_start: 0.8500 (m) cc_final: 0.7919 (p) REVERT: B 92 VAL cc_start: 0.8483 (t) cc_final: 0.8193 (p) REVERT: B 113 ASP cc_start: 0.7501 (t0) cc_final: 0.7129 (t0) REVERT: B 125 ASP cc_start: 0.7408 (m-30) cc_final: 0.6879 (m-30) REVERT: B 127 GLN cc_start: 0.7084 (tt0) cc_final: 0.6649 (tt0) REVERT: B 132 THR cc_start: 0.7957 (m) cc_final: 0.7294 (t) REVERT: B 144 GLU cc_start: 0.7380 (pm20) cc_final: 0.6835 (pm20) REVERT: B 145 ILE cc_start: 0.8819 (mm) cc_final: 0.8499 (mm) REVERT: B 163 LYS cc_start: 0.8618 (mttt) cc_final: 0.8290 (mttt) REVERT: B 178 ASP cc_start: 0.5959 (t0) cc_final: 0.5495 (t0) REVERT: B 201 LYS cc_start: 0.8472 (mtpt) cc_final: 0.8133 (mtpt) REVERT: B 213 GLN cc_start: 0.8107 (tm-30) cc_final: 0.6852 (tm-30) REVERT: B 215 ASP cc_start: 0.7116 (m-30) cc_final: 0.6548 (m-30) REVERT: B 237 ASP cc_start: 0.8473 (t0) cc_final: 0.8007 (t0) REVERT: B 239 ASP cc_start: 0.7606 (m-30) cc_final: 0.6938 (m-30) REVERT: B 247 GLU cc_start: 0.7441 (mp0) cc_final: 0.7036 (mp0) REVERT: B 274 ARG cc_start: 0.8023 (mtt-85) cc_final: 0.7370 (mtt-85) REVERT: B 283 ARG cc_start: 0.5097 (mtt180) cc_final: 0.3500 (ttm170) REVERT: B 350 GLN cc_start: 0.7889 (mm-40) cc_final: 0.7565 (mm110) REVERT: B 353 PHE cc_start: 0.8048 (p90) cc_final: 0.7767 (p90) REVERT: B 377 ARG cc_start: 0.8536 (tpt170) cc_final: 0.7927 (tpt-90) REVERT: B 387 LYS cc_start: 0.8315 (ttpt) cc_final: 0.7819 (ttmm) REVERT: B 397 ARG cc_start: 0.8576 (ptp90) cc_final: 0.8236 (ptp-110) REVERT: B 408 ARG cc_start: 0.7479 (mmt90) cc_final: 0.5597 (tpt90) REVERT: B 411 GLU cc_start: 0.7778 (mp0) cc_final: 0.7402 (mp0) REVERT: B 446 ASN cc_start: 0.8451 (m-40) cc_final: 0.7971 (m-40) REVERT: B 479 LYS cc_start: 0.8672 (mttm) cc_final: 0.8301 (mttm) REVERT: B 481 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8374 (mmm-85) REVERT: B 510 TYR cc_start: 0.7971 (t80) cc_final: 0.7471 (t80) REVERT: B 523 THR cc_start: 0.8734 (OUTLIER) cc_final: 0.8457 (p) REVERT: B 530 LYS cc_start: 0.8525 (ptmt) cc_final: 0.7724 (ptmt) REVERT: B 538 LYS cc_start: 0.8631 (tttp) cc_final: 0.8420 (tttp) REVERT: B 550 GLN cc_start: 0.8294 (mm-40) cc_final: 0.7889 (mm-40) outliers start: 134 outliers final: 109 residues processed: 1701 average time/residue: 0.4847 time to fit residues: 1289.6221 Evaluate side-chains 1769 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1646 time to evaluate : 3.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 195 LEU Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 354 LYS Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 450 THR Chi-restraints excluded: chain G residue 489 VAL Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 87 MET Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 239 ASP Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 543 HIS Chi-restraints excluded: chain A residue 565 ASN Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 425 THR Chi-restraints excluded: chain E residue 431 LEU Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 450 THR Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 466 ASN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 551 MET Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 239 ASP Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 302 ASN Chi-restraints excluded: chain F residue 322 THR Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 416 GLN Chi-restraints excluded: chain F residue 418 ILE Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 256 ARG Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 553 ILE Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 350 GLN Chi-restraints excluded: chain I residue 421 ASN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 473 GLU Chi-restraints excluded: chain I residue 477 ASP Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 526 ASP Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 151 LYS Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 416 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 244 optimal weight: 0.4980 chunk 393 optimal weight: 7.9990 chunk 239 optimal weight: 5.9990 chunk 186 optimal weight: 2.9990 chunk 273 optimal weight: 0.7980 chunk 412 optimal weight: 0.0030 chunk 379 optimal weight: 9.9990 chunk 328 optimal weight: 5.9990 chunk 34 optimal weight: 9.9990 chunk 253 optimal weight: 6.9990 chunk 201 optimal weight: 0.9990 overall best weight: 1.0594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS A 86 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS E 234 HIS E 296 GLN E 446 ASN E 483 HIS E 505 ASN F 47 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 403 HIS ** C 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 143 GLN ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 181 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 310 GLN ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 428 ASN I 458 ASN I 492 ASN I 549 GLN ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN B 137 HIS B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7206 moved from start: 0.3545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 33700 Z= 0.160 Angle : 0.591 11.204 46093 Z= 0.289 Chirality : 0.043 0.345 5018 Planarity : 0.005 0.064 6057 Dihedral : 4.987 60.490 4479 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 10.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 3.38 % Allowed : 26.86 % Favored : 69.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 1.74 % 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 (0.13), residues: 3911 helix: 0.54 (0.43), residues: 130 sheet: 0.13 (0.18), residues: 832 loop : -0.30 (0.11), residues: 2949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP D 58 HIS 0.004 0.001 HIS F 222 PHE 0.032 0.002 PHE D 353 TYR 0.035 0.002 TYR I 464 ARG 0.009 0.001 ARG B 520 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 1675 time to evaluate : 3.591 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: G 59 VAL cc_start: 0.8588 (t) cc_final: 0.8311 (m) REVERT: G 60 GLU cc_start: 0.7579 (tt0) cc_final: 0.7204 (tt0) REVERT: G 79 TYR cc_start: 0.8773 (m-80) cc_final: 0.8098 (m-10) REVERT: G 87 MET cc_start: 0.7917 (tpp) cc_final: 0.7647 (tpp) REVERT: G 95 ASN cc_start: 0.7667 (m-40) cc_final: 0.7243 (m110) REVERT: G 98 LEU cc_start: 0.7923 (mm) cc_final: 0.7261 (mm) REVERT: G 100 ASP cc_start: 0.6840 (m-30) cc_final: 0.6214 (m-30) REVERT: G 120 TRP cc_start: 0.8386 (m100) cc_final: 0.7749 (m100) REVERT: G 125 ASP cc_start: 0.7334 (m-30) cc_final: 0.6900 (m-30) REVERT: G 136 LEU cc_start: 0.8619 (tp) cc_final: 0.8396 (tp) REVERT: G 142 GLU cc_start: 0.8046 (pt0) cc_final: 0.7450 (pt0) REVERT: G 143 GLN cc_start: 0.8116 (mt0) cc_final: 0.7755 (mt0) REVERT: G 144 GLU cc_start: 0.7194 (pm20) cc_final: 0.6910 (pm20) REVERT: G 174 MET cc_start: 0.7777 (mtp) cc_final: 0.7470 (mtp) REVERT: G 190 MET cc_start: 0.7878 (mtm) cc_final: 0.7457 (mtm) REVERT: G 207 PRO cc_start: 0.8702 (Cg_exo) cc_final: 0.8442 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7750 (t0) cc_final: 0.7417 (t0) REVERT: G 242 GLN cc_start: 0.7943 (mt0) cc_final: 0.6939 (mt0) REVERT: G 244 TYR cc_start: 0.7669 (m-80) cc_final: 0.7380 (m-80) REVERT: G 253 HIS cc_start: 0.8209 (m170) cc_final: 0.7912 (m170) REVERT: G 255 LEU cc_start: 0.8307 (mm) cc_final: 0.7929 (mm) REVERT: G 259 ASP cc_start: 0.6469 (m-30) cc_final: 0.6155 (m-30) REVERT: G 271 LYS cc_start: 0.8513 (mtpp) cc_final: 0.8303 (ttmm) REVERT: G 297 SER cc_start: 0.7571 (p) cc_final: 0.7357 (p) REVERT: G 311 ASP cc_start: 0.7683 (p0) cc_final: 0.7203 (p0) REVERT: G 319 MET cc_start: 0.7689 (mmm) cc_final: 0.7153 (mmm) REVERT: G 350 GLN cc_start: 0.7889 (mt0) cc_final: 0.7288 (mt0) REVERT: G 380 PHE cc_start: 0.7636 (p90) cc_final: 0.7320 (p90) REVERT: G 382 ARG cc_start: 0.5728 (mtp180) cc_final: 0.4999 (mtp180) REVERT: G 383 GLN cc_start: 0.7799 (mt0) cc_final: 0.7460 (tt0) REVERT: G 396 GLU cc_start: 0.7521 (tt0) cc_final: 0.7098 (tt0) REVERT: G 417 ASN cc_start: 0.8337 (t0) cc_final: 0.7871 (t0) REVERT: G 430 LEU cc_start: 0.8392 (tp) cc_final: 0.8092 (tt) REVERT: G 446 ASN cc_start: 0.8095 (m-40) cc_final: 0.7827 (m-40) REVERT: G 475 ASP cc_start: 0.8361 (t0) cc_final: 0.7656 (t0) REVERT: G 530 LYS cc_start: 0.7986 (tmmt) cc_final: 0.7085 (ttmt) REVERT: G 538 LYS cc_start: 0.7907 (tttp) cc_final: 0.7554 (tttp) REVERT: G 539 LEU cc_start: 0.8873 (mm) cc_final: 0.8555 (mt) REVERT: G 569 MET cc_start: 0.7554 (tmm) cc_final: 0.7282 (tmm) REVERT: G 570 LYS cc_start: 0.8303 (ptpt) cc_final: 0.7668 (ptpt) REVERT: G 577 GLN cc_start: 0.8028 (mt0) cc_final: 0.7608 (mt0) REVERT: G 582 LYS cc_start: 0.8618 (pmtt) cc_final: 0.8038 (pmtt) REVERT: A 47 ASN cc_start: 0.7912 (t0) cc_final: 0.7605 (t0) REVERT: A 52 LYS cc_start: 0.8052 (ttmm) cc_final: 0.7511 (ttmm) REVERT: A 73 MET cc_start: 0.7374 (ptt) cc_final: 0.7044 (ptt) REVERT: A 144 GLU cc_start: 0.7011 (pm20) cc_final: 0.6247 (pm20) REVERT: A 150 LEU cc_start: 0.8340 (mp) cc_final: 0.8063 (mp) REVERT: A 151 LYS cc_start: 0.8008 (mtmm) cc_final: 0.7637 (mtmm) REVERT: A 167 ASN cc_start: 0.7923 (m-40) cc_final: 0.7582 (m-40) REVERT: A 183 MET cc_start: 0.7758 (mmm) cc_final: 0.7455 (mmm) REVERT: A 194 THR cc_start: 0.8625 (OUTLIER) cc_final: 0.8228 (p) REVERT: A 201 LYS cc_start: 0.8442 (mtpp) cc_final: 0.8059 (mtpp) REVERT: A 216 ARG cc_start: 0.7285 (tpt-90) cc_final: 0.7061 (tpt-90) REVERT: A 234 HIS cc_start: 0.7866 (m170) cc_final: 0.7299 (m170) REVERT: A 237 ASP cc_start: 0.7993 (t0) cc_final: 0.7752 (t0) REVERT: A 243 PHE cc_start: 0.8346 (t80) cc_final: 0.8124 (t80) REVERT: A 259 ASP cc_start: 0.6917 (m-30) cc_final: 0.6683 (m-30) REVERT: A 260 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7314 (tt0) REVERT: A 283 ARG cc_start: 0.8674 (tpp80) cc_final: 0.8225 (ttt180) REVERT: A 312 LYS cc_start: 0.8740 (mmmm) cc_final: 0.8319 (mmmm) REVERT: A 313 ARG cc_start: 0.8462 (mtt90) cc_final: 0.7894 (mtt90) REVERT: A 319 MET cc_start: 0.7746 (mtp) cc_final: 0.7157 (mtp) REVERT: A 335 GLU cc_start: 0.7116 (tt0) cc_final: 0.6580 (tt0) REVERT: A 350 GLN cc_start: 0.8365 (mt0) cc_final: 0.7985 (mt0) REVERT: A 399 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8658 (p) REVERT: A 400 TYR cc_start: 0.8317 (t80) cc_final: 0.7952 (t80) REVERT: A 404 GLN cc_start: 0.7782 (pt0) cc_final: 0.7097 (tt0) REVERT: A 427 ASP cc_start: 0.7787 (p0) cc_final: 0.7328 (p0) REVERT: A 430 LEU cc_start: 0.8547 (tp) cc_final: 0.8265 (tp) REVERT: A 473 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6513 (mm-30) REVERT: A 519 SER cc_start: 0.8723 (t) cc_final: 0.8233 (p) REVERT: A 524 TYR cc_start: 0.8406 (p90) cc_final: 0.7621 (p90) REVERT: A 536 LYS cc_start: 0.7828 (ttpp) cc_final: 0.7595 (ttpp) REVERT: A 538 LYS cc_start: 0.8181 (ttmm) cc_final: 0.7803 (ttmm) REVERT: A 574 GLU cc_start: 0.7115 (mm-30) cc_final: 0.6790 (mm-30) REVERT: E 48 GLN cc_start: 0.7818 (mt0) cc_final: 0.7590 (mt0) REVERT: E 52 LYS cc_start: 0.8337 (ttmm) cc_final: 0.8101 (ttmm) REVERT: E 65 SER cc_start: 0.8281 (t) cc_final: 0.8029 (t) REVERT: E 100 ASP cc_start: 0.6696 (t0) cc_final: 0.6005 (t0) REVERT: E 129 ILE cc_start: 0.8893 (mt) cc_final: 0.8576 (mt) REVERT: E 131 ASN cc_start: 0.7989 (m-40) cc_final: 0.7573 (m-40) REVERT: E 142 GLU cc_start: 0.7383 (pt0) cc_final: 0.6839 (pt0) REVERT: E 178 ASP cc_start: 0.6345 (t0) cc_final: 0.6075 (t70) REVERT: E 191 ARG cc_start: 0.4104 (mtt180) cc_final: 0.2886 (mmt90) REVERT: E 193 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6594 (mp0) REVERT: E 198 TYR cc_start: 0.8298 (m-80) cc_final: 0.7919 (m-80) REVERT: E 201 LYS cc_start: 0.8586 (mtpp) cc_final: 0.8360 (mtpp) REVERT: E 209 ARG cc_start: 0.8392 (pmt170) cc_final: 0.7430 (ptt180) REVERT: E 213 GLN cc_start: 0.8172 (tm-30) cc_final: 0.7592 (tm-30) REVERT: E 214 TRP cc_start: 0.8437 (p90) cc_final: 0.7829 (p90) REVERT: E 253 HIS cc_start: 0.8389 (m90) cc_final: 0.8148 (m-70) REVERT: E 259 ASP cc_start: 0.6527 (m-30) cc_final: 0.6185 (m-30) REVERT: E 314 ARG cc_start: 0.5692 (mtp180) cc_final: 0.2620 (tpt90) REVERT: E 346 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7032 (mp0) REVERT: E 408 ARG cc_start: 0.7287 (tpp80) cc_final: 0.5825 (tpt90) REVERT: E 409 TYR cc_start: 0.8238 (t80) cc_final: 0.7950 (t80) REVERT: E 411 GLU cc_start: 0.7886 (mp0) cc_final: 0.7271 (mp0) REVERT: E 413 ASP cc_start: 0.6057 (t0) cc_final: 0.5664 (t0) REVERT: E 451 TYR cc_start: 0.3586 (OUTLIER) cc_final: 0.2636 (t80) REVERT: E 473 GLU cc_start: 0.7356 (mm-30) cc_final: 0.6929 (mm-30) REVERT: E 501 LYS cc_start: 0.8356 (ttpp) cc_final: 0.7500 (ttpp) REVERT: E 524 TYR cc_start: 0.8312 (p90) cc_final: 0.7470 (p90) REVERT: E 535 PHE cc_start: 0.8094 (m-80) cc_final: 0.7500 (m-80) REVERT: E 544 THR cc_start: 0.7898 (p) cc_final: 0.7682 (p) REVERT: E 546 ASN cc_start: 0.8602 (p0) cc_final: 0.8207 (p0) REVERT: E 559 PHE cc_start: 0.8688 (m-80) cc_final: 0.8473 (m-10) REVERT: E 575 LYS cc_start: 0.8334 (mmtm) cc_final: 0.8017 (mmtm) REVERT: E 582 LYS cc_start: 0.3696 (tttt) cc_final: 0.2645 (ttmt) REVERT: F 52 LYS cc_start: 0.8461 (ttpp) cc_final: 0.7929 (ttpp) REVERT: F 54 LEU cc_start: 0.8387 (mm) cc_final: 0.8148 (mt) REVERT: F 80 ARG cc_start: 0.6172 (tpt170) cc_final: 0.5814 (tpt170) REVERT: F 81 ARG cc_start: 0.5682 (ptp-170) cc_final: 0.3802 (ptp-170) REVERT: F 95 ASN cc_start: 0.7463 (m-40) cc_final: 0.7216 (m-40) REVERT: F 127 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.7843 (tp-100) REVERT: F 129 ILE cc_start: 0.8915 (mt) cc_final: 0.8043 (mt) REVERT: F 133 MET cc_start: 0.7735 (mpp) cc_final: 0.7093 (mpp) REVERT: F 145 ILE cc_start: 0.8663 (mt) cc_final: 0.8395 (mt) REVERT: F 166 ASN cc_start: 0.8416 (t0) cc_final: 0.8185 (t0) REVERT: F 201 LYS cc_start: 0.8256 (mtpt) cc_final: 0.7964 (mtpt) REVERT: F 210 TYR cc_start: 0.8026 (p90) cc_final: 0.7774 (p90) REVERT: F 213 GLN cc_start: 0.8159 (tm-30) cc_final: 0.7090 (tm-30) REVERT: F 215 ASP cc_start: 0.7273 (m-30) cc_final: 0.6905 (m-30) REVERT: F 236 THR cc_start: 0.8601 (p) cc_final: 0.7754 (m) REVERT: F 237 ASP cc_start: 0.7174 (t0) cc_final: 0.6615 (t0) REVERT: F 271 LYS cc_start: 0.8209 (mtpp) cc_final: 0.7991 (mtpp) REVERT: F 319 MET cc_start: 0.7444 (mtm) cc_final: 0.6929 (mtm) REVERT: F 350 GLN cc_start: 0.8203 (mt0) cc_final: 0.7499 (mt0) REVERT: F 354 LYS cc_start: 0.8530 (tppp) cc_final: 0.8265 (tppp) REVERT: F 380 PHE cc_start: 0.7872 (p90) cc_final: 0.7584 (p90) REVERT: F 386 GLN cc_start: 0.7538 (tt0) cc_final: 0.7298 (tt0) REVERT: F 396 GLU cc_start: 0.7444 (tt0) cc_final: 0.7213 (tt0) REVERT: F 404 GLN cc_start: 0.7680 (pp30) cc_final: 0.6949 (pp30) REVERT: F 409 TYR cc_start: 0.7960 (t80) cc_final: 0.7357 (t80) REVERT: F 411 GLU cc_start: 0.7808 (mp0) cc_final: 0.6908 (mp0) REVERT: F 420 PHE cc_start: 0.8628 (t80) cc_final: 0.8399 (t80) REVERT: F 428 ASN cc_start: 0.8264 (m110) cc_final: 0.8002 (m110) REVERT: F 470 TRP cc_start: 0.8129 (p90) cc_final: 0.7857 (p90) REVERT: F 473 GLU cc_start: 0.7584 (mm-30) cc_final: 0.7012 (mm-30) REVERT: F 485 ASN cc_start: 0.8162 (p0) cc_final: 0.7332 (p0) REVERT: F 532 LYS cc_start: 0.8652 (ttpp) cc_final: 0.8361 (ttmm) REVERT: F 536 LYS cc_start: 0.7700 (mtpp) cc_final: 0.7281 (mtpp) REVERT: F 538 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8165 (mtpp) REVERT: F 554 ASN cc_start: 0.7680 (p0) cc_final: 0.7339 (p0) REVERT: F 562 VAL cc_start: 0.8567 (m) cc_final: 0.8356 (p) REVERT: F 569 MET cc_start: 0.7130 (mmm) cc_final: 0.6775 (tmm) REVERT: F 582 LYS cc_start: 0.8650 (ptmt) cc_final: 0.8270 (ptmt) REVERT: F 583 LEU cc_start: 0.9024 (tt) cc_final: 0.8791 (tp) REVERT: C 46 ASN cc_start: 0.7939 (t0) cc_final: 0.7239 (t0) REVERT: C 48 GLN cc_start: 0.7896 (mt0) cc_final: 0.6720 (mt0) REVERT: C 50 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7119 (mt-10) REVERT: C 60 GLU cc_start: 0.7537 (tt0) cc_final: 0.7278 (tt0) REVERT: C 64 ASN cc_start: 0.8544 (m-40) cc_final: 0.7794 (m110) REVERT: C 75 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7430 (mt-10) REVERT: C 113 ASP cc_start: 0.7504 (t0) cc_final: 0.7230 (t0) REVERT: C 142 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6543 (mp0) REVERT: C 144 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6928 (mt-10) REVERT: C 151 LYS cc_start: 0.7961 (mttm) cc_final: 0.7443 (mttm) REVERT: C 154 SER cc_start: 0.8435 (t) cc_final: 0.8159 (p) REVERT: C 165 TYR cc_start: 0.8521 (m-80) cc_final: 0.8095 (m-10) REVERT: C 168 ASP cc_start: 0.6461 (t0) cc_final: 0.6155 (t0) REVERT: C 183 MET cc_start: 0.7653 (mmm) cc_final: 0.7329 (mmm) REVERT: C 190 MET cc_start: 0.7759 (tpp) cc_final: 0.7147 (tpp) REVERT: C 201 LYS cc_start: 0.8474 (mtpt) cc_final: 0.8125 (mtpt) REVERT: C 206 THR cc_start: 0.8409 (t) cc_final: 0.7989 (m) REVERT: C 215 ASP cc_start: 0.6815 (m-30) cc_final: 0.6557 (m-30) REVERT: C 218 LEU cc_start: 0.8298 (tp) cc_final: 0.8005 (tp) REVERT: C 237 ASP cc_start: 0.7301 (t0) cc_final: 0.6897 (t0) REVERT: C 256 ARG cc_start: 0.6898 (OUTLIER) cc_final: 0.6629 (tpt90) REVERT: C 267 PHE cc_start: 0.8427 (m-80) cc_final: 0.8121 (m-10) REVERT: C 349 THR cc_start: 0.8337 (p) cc_final: 0.7989 (t) REVERT: C 393 GLU cc_start: 0.7233 (pt0) cc_final: 0.6916 (pt0) REVERT: C 488 PHE cc_start: 0.8228 (m-80) cc_final: 0.7783 (m-80) REVERT: C 558 GLN cc_start: 0.8274 (pt0) cc_final: 0.7946 (pm20) REVERT: D 52 LYS cc_start: 0.8634 (ttmm) cc_final: 0.8354 (ttmm) REVERT: D 60 GLU cc_start: 0.7311 (tt0) cc_final: 0.6968 (tt0) REVERT: D 75 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7104 (mt-10) REVERT: D 89 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8271 (ttmt) REVERT: D 107 THR cc_start: 0.8359 (m) cc_final: 0.8036 (t) REVERT: D 125 ASP cc_start: 0.7390 (m-30) cc_final: 0.6600 (m-30) REVERT: D 126 TRP cc_start: 0.8617 (t-100) cc_final: 0.8096 (t-100) REVERT: D 128 LEU cc_start: 0.8231 (tp) cc_final: 0.7992 (tp) REVERT: D 129 ILE cc_start: 0.8425 (mt) cc_final: 0.7919 (mt) REVERT: D 130 VAL cc_start: 0.8806 (t) cc_final: 0.8518 (m) REVERT: D 133 MET cc_start: 0.6947 (mmt) cc_final: 0.6459 (mmt) REVERT: D 142 GLU cc_start: 0.7737 (pt0) cc_final: 0.7281 (pt0) REVERT: D 144 GLU cc_start: 0.7169 (pm20) cc_final: 0.6431 (pm20) REVERT: D 163 LYS cc_start: 0.8208 (mttt) cc_final: 0.7940 (mttm) REVERT: D 166 ASN cc_start: 0.7280 (m-40) cc_final: 0.6942 (m-40) REVERT: D 193 GLU cc_start: 0.6936 (tp30) cc_final: 0.6063 (tp30) REVERT: D 208 TRP cc_start: 0.8773 (t60) cc_final: 0.8518 (t60) REVERT: D 210 TYR cc_start: 0.8152 (p90) cc_final: 0.7871 (p90) REVERT: D 211 TYR cc_start: 0.8582 (m-10) cc_final: 0.8359 (m-80) REVERT: D 241 VAL cc_start: 0.8009 (t) cc_final: 0.7763 (p) REVERT: D 242 GLN cc_start: 0.8129 (tt0) cc_final: 0.7579 (tt0) REVERT: D 245 THR cc_start: 0.8367 (OUTLIER) cc_final: 0.8141 (p) REVERT: D 259 ASP cc_start: 0.6564 (m-30) cc_final: 0.6117 (m-30) REVERT: D 269 ASP cc_start: 0.7261 (p0) cc_final: 0.6708 (p0) REVERT: D 354 LYS cc_start: 0.8401 (tptm) cc_final: 0.8073 (tptm) REVERT: D 387 LYS cc_start: 0.8446 (ttmt) cc_final: 0.8230 (ttmt) REVERT: D 396 GLU cc_start: 0.7681 (tt0) cc_final: 0.7158 (tt0) REVERT: D 489 VAL cc_start: 0.8227 (t) cc_final: 0.7966 (p) REVERT: D 520 ARG cc_start: 0.8571 (mpp80) cc_final: 0.8199 (mpp80) REVERT: D 536 LYS cc_start: 0.7687 (ttpp) cc_final: 0.7266 (ttpp) REVERT: D 550 GLN cc_start: 0.7574 (mm-40) cc_final: 0.7248 (mm-40) REVERT: D 565 ASN cc_start: 0.8058 (p0) cc_final: 0.7652 (p0) REVERT: D 569 MET cc_start: 0.7023 (mmm) cc_final: 0.6661 (mmm) REVERT: D 570 LYS cc_start: 0.8320 (ptpt) cc_final: 0.7839 (ptpt) REVERT: I 60 GLU cc_start: 0.7555 (tt0) cc_final: 0.7297 (tt0) REVERT: I 89 LYS cc_start: 0.8372 (tppt) cc_final: 0.7995 (tppt) REVERT: I 115 ASN cc_start: 0.8010 (t0) cc_final: 0.7669 (t0) REVERT: I 144 GLU cc_start: 0.7836 (pt0) cc_final: 0.7482 (pt0) REVERT: I 146 PHE cc_start: 0.8340 (p90) cc_final: 0.8050 (p90) REVERT: I 165 TYR cc_start: 0.8440 (m-80) cc_final: 0.8169 (m-10) REVERT: I 177 LEU cc_start: 0.8343 (tp) cc_final: 0.7987 (tp) REVERT: I 185 PHE cc_start: 0.8147 (t80) cc_final: 0.7657 (t80) REVERT: I 198 TYR cc_start: 0.7800 (m-80) cc_final: 0.7526 (m-80) REVERT: I 201 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8422 (mtpt) REVERT: I 211 TYR cc_start: 0.5598 (m-10) cc_final: 0.4318 (m-10) REVERT: I 216 ARG cc_start: 0.6194 (tmt-80) cc_final: 0.5717 (tmt-80) REVERT: I 268 PHE cc_start: 0.7889 (m-80) cc_final: 0.7363 (m-80) REVERT: I 283 ARG cc_start: 0.7546 (tpp80) cc_final: 0.7236 (ttp80) REVERT: I 287 LEU cc_start: 0.8966 (tp) cc_final: 0.8764 (tp) REVERT: I 302 ASN cc_start: 0.8223 (m-40) cc_final: 0.7632 (m110) REVERT: I 310 GLN cc_start: 0.8018 (mt0) cc_final: 0.7522 (mt0) REVERT: I 319 MET cc_start: 0.7175 (mtp) cc_final: 0.6734 (mtt) REVERT: I 377 ARG cc_start: 0.8352 (ttt90) cc_final: 0.8015 (ttt90) REVERT: I 378 TYR cc_start: 0.8390 (m-80) cc_final: 0.8079 (m-80) REVERT: I 380 PHE cc_start: 0.7363 (p90) cc_final: 0.6153 (p90) REVERT: I 396 GLU cc_start: 0.7329 (tt0) cc_final: 0.6756 (tt0) REVERT: I 404 GLN cc_start: 0.7684 (pp30) cc_final: 0.7160 (pp30) REVERT: I 414 TRP cc_start: 0.8332 (p-90) cc_final: 0.7191 (p-90) REVERT: I 415 ILE cc_start: 0.8419 (mt) cc_final: 0.7717 (mt) REVERT: I 416 GLN cc_start: 0.7703 (pt0) cc_final: 0.7384 (pt0) REVERT: I 443 ASN cc_start: 0.7726 (p0) cc_final: 0.7494 (p0) REVERT: I 451 TYR cc_start: 0.8416 (t80) cc_final: 0.7913 (t80) REVERT: I 463 VAL cc_start: 0.8559 (OUTLIER) cc_final: 0.8319 (m) REVERT: I 472 LYS cc_start: 0.8104 (tttt) cc_final: 0.7693 (tttt) REVERT: I 501 LYS cc_start: 0.7545 (ttpp) cc_final: 0.7307 (ttpp) REVERT: I 530 LYS cc_start: 0.8351 (pttt) cc_final: 0.8066 (pttt) REVERT: I 532 LYS cc_start: 0.7976 (ttmm) cc_final: 0.7656 (ttmm) REVERT: I 560 ASN cc_start: 0.8094 (m-40) cc_final: 0.7353 (m110) REVERT: I 561 TYR cc_start: 0.8028 (m-80) cc_final: 0.7298 (m-80) REVERT: I 582 LYS cc_start: 0.8357 (pttm) cc_final: 0.8023 (pttm) REVERT: B 45 PHE cc_start: 0.8275 (t80) cc_final: 0.8054 (t80) REVERT: B 52 LYS cc_start: 0.8330 (ttmm) cc_final: 0.7935 (ttmm) REVERT: B 62 THR cc_start: 0.8369 (m) cc_final: 0.7769 (p) REVERT: B 73 MET cc_start: 0.7275 (ptt) cc_final: 0.6797 (ptt) REVERT: B 92 VAL cc_start: 0.8492 (t) cc_final: 0.8236 (p) REVERT: B 113 ASP cc_start: 0.7532 (t0) cc_final: 0.7151 (t0) REVERT: B 125 ASP cc_start: 0.7261 (m-30) cc_final: 0.6743 (m-30) REVERT: B 127 GLN cc_start: 0.6981 (tt0) cc_final: 0.6463 (tt0) REVERT: B 131 ASN cc_start: 0.7636 (m-40) cc_final: 0.6710 (m110) REVERT: B 144 GLU cc_start: 0.7377 (pm20) cc_final: 0.7013 (pm20) REVERT: B 145 ILE cc_start: 0.8740 (mm) cc_final: 0.8387 (mm) REVERT: B 150 LEU cc_start: 0.8535 (mp) cc_final: 0.8313 (mp) REVERT: B 163 LYS cc_start: 0.8615 (mttt) cc_final: 0.8280 (mttt) REVERT: B 178 ASP cc_start: 0.5850 (t0) cc_final: 0.5354 (t0) REVERT: B 201 LYS cc_start: 0.8473 (mtpt) cc_final: 0.8175 (mtpt) REVERT: B 213 GLN cc_start: 0.7996 (tm-30) cc_final: 0.6753 (tm-30) REVERT: B 215 ASP cc_start: 0.7156 (m-30) cc_final: 0.6636 (m-30) REVERT: B 237 ASP cc_start: 0.8489 (t0) cc_final: 0.8167 (t0) REVERT: B 239 ASP cc_start: 0.7497 (m-30) cc_final: 0.6829 (m-30) REVERT: B 274 ARG cc_start: 0.7944 (mtt-85) cc_final: 0.7294 (mtt-85) REVERT: B 345 PHE cc_start: 0.8181 (m-10) cc_final: 0.7930 (m-80) REVERT: B 350 GLN cc_start: 0.7787 (mm-40) cc_final: 0.7578 (mm-40) REVERT: B 353 PHE cc_start: 0.8012 (p90) cc_final: 0.7757 (p90) REVERT: B 377 ARG cc_start: 0.8571 (tpt170) cc_final: 0.7899 (tpt-90) REVERT: B 387 LYS cc_start: 0.8248 (ttpt) cc_final: 0.7779 (ttmm) REVERT: B 397 ARG cc_start: 0.8588 (ptp90) cc_final: 0.8051 (ptp-110) REVERT: B 408 ARG cc_start: 0.7432 (mmt90) cc_final: 0.5641 (tpt90) REVERT: B 411 GLU cc_start: 0.7728 (mp0) cc_final: 0.7400 (mp0) REVERT: B 446 ASN cc_start: 0.8428 (m-40) cc_final: 0.7952 (m-40) REVERT: B 479 LYS cc_start: 0.8585 (mttm) cc_final: 0.8172 (mttm) REVERT: B 481 ARG cc_start: 0.8598 (mmm-85) cc_final: 0.7978 (mmm-85) REVERT: B 491 GLN cc_start: 0.8228 (mm-40) cc_final: 0.8018 (mm110) REVERT: B 510 TYR cc_start: 0.7895 (t80) cc_final: 0.7349 (t80) REVERT: B 520 ARG cc_start: 0.7756 (mtm-85) cc_final: 0.7454 (mtm-85) REVERT: B 523 THR cc_start: 0.8727 (OUTLIER) cc_final: 0.8399 (p) REVERT: B 530 LYS cc_start: 0.8506 (ptmt) cc_final: 0.7687 (ptmt) REVERT: B 538 LYS cc_start: 0.8649 (tttp) cc_final: 0.8429 (tttp) REVERT: B 550 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7306 (mm-40) outliers start: 118 outliers final: 92 residues processed: 1709 average time/residue: 0.4605 time to fit residues: 1228.4102 Evaluate side-chains 1755 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1651 time to evaluate : 3.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 49 THR Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 195 LEU Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 450 THR Chi-restraints excluded: chain G residue 489 VAL Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 554 ASN Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 260 GLU Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 543 HIS Chi-restraints excluded: chain A residue 565 ASN Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 425 THR Chi-restraints excluded: chain E residue 443 ASN Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 466 ASN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain F residue 127 GLN Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 322 THR Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 415 ILE Chi-restraints excluded: chain F residue 418 ILE Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 256 ARG Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 72 ASN Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 112 VAL Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 249 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 383 GLN Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 553 ILE Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 87 MET Chi-restraints excluded: chain I residue 125 ASP Chi-restraints excluded: chain I residue 132 THR Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 174 MET Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 245 THR Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 526 ASP Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain I residue 556 ASP Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 416 GLN Chi-restraints excluded: chain B residue 427 ASP Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 260 optimal weight: 7.9990 chunk 349 optimal weight: 20.0000 chunk 100 optimal weight: 8.9990 chunk 302 optimal weight: 9.9990 chunk 48 optimal weight: 7.9990 chunk 91 optimal weight: 8.9990 chunk 328 optimal weight: 5.9990 chunk 137 optimal weight: 7.9990 chunk 337 optimal weight: 10.0000 chunk 41 optimal weight: 0.9990 chunk 60 optimal weight: 5.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 234 HIS ** E 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 483 HIS E 491 GLN F 47 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 403 HIS ** F 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 47 ASN ** C 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 181 ASN D 558 GLN ** I 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 HIS ** I 318 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 350 GLN ** I 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 143 GLN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN ** B 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.121721 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.103474 restraints weight = 55314.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.107614 restraints weight = 24929.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.110260 restraints weight = 13902.851| |-----------------------------------------------------------------------------| r_work (final): 0.3330 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7360 moved from start: 0.3512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.086 33700 Z= 0.456 Angle : 0.669 10.843 46093 Z= 0.340 Chirality : 0.048 0.337 5018 Planarity : 0.005 0.065 6057 Dihedral : 5.512 60.451 4479 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.53 % Favored : 95.47 % Rotamer: Outliers : 3.87 % Allowed : 26.66 % Favored : 69.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % 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: -0.63 (0.13), residues: 3911 helix: 0.29 (0.42), residues: 135 sheet: -0.25 (0.17), residues: 962 loop : -0.50 (0.12), residues: 2814 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP I 529 HIS 0.008 0.001 HIS C 234 PHE 0.032 0.002 PHE D 353 TYR 0.042 0.003 TYR G 211 ARG 0.011 0.001 ARG B 520 =============================================================================== Job complete usr+sys time: 15780.66 seconds wall clock time: 274 minutes 53.31 seconds (16493.31 seconds total)