Starting phenix.real_space_refine on Sun Aug 11 09:39:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/08_2024/7utr_26787.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/08_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_26787/08_2024/7utr_26787.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/08_2024/7utr_26787.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/08_2024/7utr_26787.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utr_26787/08_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: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/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: 16.59, per 1000 atoms: 0.51 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: 11.83 Conformation dependent library (CDL) restraints added in 5.4 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: 3.42 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: 9.03 Time building geometry restraints manager: 13.07 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 3.040 nonbonded pdb=" OE1 GLN B 242 " pdb=" OH TYR B 244 " model vdw 2.243 3.040 nonbonded pdb=" O PRO A 462 " pdb=" OG SER A 576 " model vdw 2.266 3.040 nonbonded pdb=" OG SER I 134 " pdb=" OE1 GLU I 135 " model vdw 2.278 3.040 nonbonded pdb=" OG1 THR C 42 " pdb=" OD1 ASN C 147 " model vdw 2.321 3.040 ... (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 Time spend for trying shortcut: 0.00 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: 0.380 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 1.300 Check model and map are aligned: 0.240 Set scattering table: 0.310 Process input model: 77.730 Find NCS groups from input model: 1.420 Set up NCS constraints: 0.130 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:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 84.170 ------------------------------------------------------------------------------- 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 : 3.617 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 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: 0.3534 time to fit residues: 999.1811 Evaluate side-chains 1662 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1650 time to evaluate : 2.201 ------------------------------------------------------------------------------- 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: 0.0370 chunk 174 optimal weight: 4.9990 chunk 107 optimal weight: 3.9990 chunk 211 optimal weight: 3.9990 chunk 167 optimal weight: 0.7980 chunk 324 optimal weight: 9.9990 chunk 125 optimal weight: 8.9990 chunk 197 optimal weight: 5.9990 chunk 241 optimal weight: 3.9990 chunk 375 optimal weight: 9.9990 overall best weight: 2.5664 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 458 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 E 296 GLN F 143 GLN ** F 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 280 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 384 HIS F 386 GLN ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN D 70 HIS D 127 GLN D 143 GLN D 386 GLN I 127 GLN I 143 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 234 HIS B 242 GLN ** 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: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7232 moved from start: 0.1777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 33700 Z= 0.244 Angle : 0.609 8.516 46093 Z= 0.314 Chirality : 0.045 0.195 5018 Planarity : 0.005 0.066 6057 Dihedral : 6.536 68.380 4504 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.75 % Allowed : 13.62 % Favored : 83.63 % 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: -0.68 (0.13), residues: 3911 helix: -0.49 (0.40), residues: 129 sheet: -0.38 (0.16), residues: 1004 loop : -0.45 (0.11), residues: 2778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 470 HIS 0.009 0.001 HIS F 222 PHE 0.027 0.002 PHE D 353 TYR 0.033 0.002 TYR G 211 ARG 0.008 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 1770 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1674 time to evaluate : 3.373 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 52 LYS cc_start: 0.8457 (ttmm) cc_final: 0.8082 (ttmm) REVERT: G 60 GLU cc_start: 0.7709 (tt0) cc_final: 0.7223 (tt0) REVERT: G 71 LEU cc_start: 0.8264 (tp) cc_final: 0.8053 (tp) REVERT: G 79 TYR cc_start: 0.8550 (m-80) cc_final: 0.7852 (m-10) REVERT: G 87 MET cc_start: 0.7727 (tpp) cc_final: 0.7374 (tpp) REVERT: G 95 ASN cc_start: 0.7801 (m-40) cc_final: 0.7247 (m110) REVERT: G 101 ILE cc_start: 0.8265 (mt) cc_final: 0.7992 (mt) REVERT: G 112 VAL cc_start: 0.8245 (OUTLIER) cc_final: 0.8016 (t) REVERT: G 125 ASP cc_start: 0.7424 (m-30) cc_final: 0.7150 (m-30) REVERT: G 133 MET cc_start: 0.7469 (mmt) cc_final: 0.7197 (mmt) REVERT: G 142 GLU cc_start: 0.7908 (pt0) cc_final: 0.7538 (pt0) REVERT: G 143 GLN cc_start: 0.7941 (OUTLIER) cc_final: 0.7621 (mt0) REVERT: G 144 GLU cc_start: 0.7315 (pm20) cc_final: 0.6951 (pm20) REVERT: G 150 LEU cc_start: 0.8443 (mp) cc_final: 0.8117 (mp) REVERT: G 173 LEU cc_start: 0.8375 (tp) cc_final: 0.8083 (tp) REVERT: G 174 MET cc_start: 0.7806 (mtp) cc_final: 0.7567 (mtp) REVERT: G 193 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7125 (mt-10) REVERT: G 207 PRO cc_start: 0.8831 (Cg_exo) cc_final: 0.8511 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7731 (t0) cc_final: 0.7294 (t0) REVERT: G 247 GLU cc_start: 0.7655 (mp0) cc_final: 0.7364 (mp0) REVERT: G 248 ASN cc_start: 0.7896 (t0) cc_final: 0.7613 (t0) REVERT: G 259 ASP cc_start: 0.6823 (m-30) cc_final: 0.6453 (m-30) REVERT: G 303 PHE cc_start: 0.8741 (m-80) cc_final: 0.8350 (m-80) REVERT: G 319 MET cc_start: 0.7851 (mmm) cc_final: 0.7497 (mmm) REVERT: G 335 GLU cc_start: 0.7115 (tt0) cc_final: 0.6664 (tt0) REVERT: G 350 GLN cc_start: 0.7889 (mt0) cc_final: 0.7082 (mt0) REVERT: G 380 PHE cc_start: 0.7729 (p90) cc_final: 0.7422 (p90) REVERT: G 382 ARG cc_start: 0.6218 (mtp180) cc_final: 0.5924 (mtp180) REVERT: G 396 GLU cc_start: 0.7478 (tt0) cc_final: 0.7142 (tt0) REVERT: G 409 TYR cc_start: 0.8199 (t80) cc_final: 0.7939 (t80) REVERT: G 417 ASN cc_start: 0.8335 (t0) cc_final: 0.7721 (t0) REVERT: G 419 ASN cc_start: 0.8667 (m110) cc_final: 0.8005 (m110) REVERT: G 445 THR cc_start: 0.8787 (p) cc_final: 0.8484 (m) REVERT: G 446 ASN cc_start: 0.8450 (m-40) cc_final: 0.8040 (m-40) REVERT: G 473 GLU cc_start: 0.7585 (tt0) cc_final: 0.7127 (tt0) REVERT: G 476 THR cc_start: 0.8598 (p) cc_final: 0.8276 (p) REVERT: G 511 ASP cc_start: 0.8378 (t0) cc_final: 0.8136 (t0) REVERT: G 530 LYS cc_start: 0.8143 (tmmt) cc_final: 0.7570 (ttmt) REVERT: G 532 LYS cc_start: 0.8310 (tttp) cc_final: 0.7997 (tttp) REVERT: G 538 LYS cc_start: 0.8015 (tttp) cc_final: 0.7600 (tttp) REVERT: G 569 MET cc_start: 0.7361 (tmm) cc_final: 0.7055 (tmm) REVERT: G 570 LYS cc_start: 0.8152 (ptpt) cc_final: 0.7907 (ptpt) REVERT: G 575 LYS cc_start: 0.7903 (mmtm) cc_final: 0.7289 (mmtm) REVERT: G 577 GLN cc_start: 0.7957 (mt0) cc_final: 0.7567 (mt0) REVERT: G 582 LYS cc_start: 0.8487 (pmtt) cc_final: 0.8133 (pmtt) REVERT: A 47 ASN cc_start: 0.7891 (t0) cc_final: 0.7643 (t0) REVERT: A 52 LYS cc_start: 0.8028 (ttmm) cc_final: 0.7672 (ttmm) REVERT: A 86 ASN cc_start: 0.8108 (p0) cc_final: 0.7833 (p0) REVERT: A 87 MET cc_start: 0.7940 (tpt) cc_final: 0.7647 (tpt) REVERT: A 111 LEU cc_start: 0.8551 (tp) cc_final: 0.8319 (tt) REVERT: A 113 ASP cc_start: 0.7034 (t0) cc_final: 0.6776 (t0) REVERT: A 135 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7402 (mt-10) REVERT: A 143 GLN cc_start: 0.7869 (mt0) cc_final: 0.7460 (mt0) REVERT: A 144 GLU cc_start: 0.6874 (OUTLIER) cc_final: 0.6480 (pm20) REVERT: A 147 ASN cc_start: 0.8444 (t0) cc_final: 0.8139 (t0) REVERT: A 150 LEU cc_start: 0.8306 (mp) cc_final: 0.7977 (mp) REVERT: A 151 LYS cc_start: 0.8048 (mtmm) cc_final: 0.7644 (mtmm) REVERT: A 180 ASN cc_start: 0.8464 (m110) cc_final: 0.8179 (m110) REVERT: A 183 MET cc_start: 0.7723 (mmm) cc_final: 0.7414 (mmm) REVERT: A 194 THR cc_start: 0.8558 (OUTLIER) cc_final: 0.8255 (p) REVERT: A 201 LYS cc_start: 0.8410 (mtpp) cc_final: 0.7983 (mtpp) REVERT: A 234 HIS cc_start: 0.7898 (m-70) cc_final: 0.7422 (m-70) REVERT: A 237 ASP cc_start: 0.7884 (t0) cc_final: 0.7183 (t0) REVERT: A 240 ASP cc_start: 0.7578 (m-30) cc_final: 0.7075 (m-30) REVERT: A 247 GLU cc_start: 0.7796 (mp0) cc_final: 0.7553 (mp0) REVERT: A 259 ASP cc_start: 0.6974 (m-30) cc_final: 0.6466 (m-30) REVERT: A 275 LEU cc_start: 0.8341 (mt) cc_final: 0.8040 (mp) REVERT: A 283 ARG cc_start: 0.8127 (mtt180) cc_final: 0.7643 (mtt90) REVERT: A 312 LYS cc_start: 0.8679 (mmtm) cc_final: 0.8476 (mmmm) REVERT: A 313 ARG cc_start: 0.8403 (mtt90) cc_final: 0.7678 (mtt90) REVERT: A 319 MET cc_start: 0.7760 (mtp) cc_final: 0.7137 (mtp) REVERT: A 332 ARG cc_start: 0.8165 (mmt180) cc_final: 0.7816 (mmt90) REVERT: A 335 GLU cc_start: 0.7327 (tt0) cc_final: 0.6848 (tt0) REVERT: A 345 PHE cc_start: 0.8146 (m-80) cc_final: 0.7576 (m-80) REVERT: A 346 GLU cc_start: 0.7139 (mt-10) cc_final: 0.6075 (mt-10) REVERT: A 353 PHE cc_start: 0.8457 (p90) cc_final: 0.8138 (p90) REVERT: A 384 HIS cc_start: 0.7895 (m90) cc_final: 0.7671 (m-70) REVERT: A 386 GLN cc_start: 0.8046 (tt0) cc_final: 0.7803 (tt0) REVERT: A 400 TYR cc_start: 0.8389 (t80) cc_final: 0.7868 (t80) REVERT: A 419 ASN cc_start: 0.8544 (m-40) cc_final: 0.8307 (m-40) REVERT: A 427 ASP cc_start: 0.7891 (p0) cc_final: 0.7398 (p0) REVERT: A 430 LEU cc_start: 0.8496 (tp) cc_final: 0.8185 (tp) REVERT: A 433 THR cc_start: 0.8494 (p) cc_final: 0.8107 (t) REVERT: A 473 GLU cc_start: 0.7379 (mm-30) cc_final: 0.6631 (mm-30) REVERT: A 510 TYR cc_start: 0.8179 (t80) cc_final: 0.7944 (t80) REVERT: A 519 SER cc_start: 0.8530 (t) cc_final: 0.8253 (t) REVERT: A 536 LYS cc_start: 0.7736 (ttpp) cc_final: 0.7438 (mtpp) REVERT: A 538 LYS cc_start: 0.8373 (ttmm) cc_final: 0.8083 (ttmm) REVERT: A 543 HIS cc_start: 0.7586 (m-70) cc_final: 0.7384 (m-70) REVERT: A 555 VAL cc_start: 0.8862 (t) cc_final: 0.8662 (p) REVERT: A 575 LYS cc_start: 0.7979 (mmtm) cc_final: 0.7501 (mmtm) REVERT: A 582 LYS cc_start: 0.8376 (mmmm) cc_final: 0.8080 (mmmm) REVERT: E 48 GLN cc_start: 0.8066 (mt0) cc_final: 0.7318 (mm-40) REVERT: E 52 LYS cc_start: 0.8285 (ttmm) cc_final: 0.7999 (ttmm) REVERT: E 68 LEU cc_start: 0.8460 (tp) cc_final: 0.8199 (tp) REVERT: E 73 MET cc_start: 0.7763 (ptt) cc_final: 0.7532 (ptt) REVERT: E 75 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7337 (mm-30) REVERT: E 79 TYR cc_start: 0.8142 (m-80) cc_final: 0.7523 (m-80) REVERT: E 100 ASP cc_start: 0.7451 (t0) cc_final: 0.6984 (t0) REVERT: E 129 ILE cc_start: 0.8811 (mt) cc_final: 0.8519 (mt) REVERT: E 131 ASN cc_start: 0.8141 (m-40) cc_final: 0.7450 (m-40) REVERT: E 142 GLU cc_start: 0.7634 (pt0) cc_final: 0.6973 (pt0) REVERT: E 144 GLU cc_start: 0.7709 (pt0) cc_final: 0.7291 (pt0) REVERT: E 173 LEU cc_start: 0.8225 (tp) cc_final: 0.8004 (tp) REVERT: E 178 ASP cc_start: 0.6957 (t0) cc_final: 0.6514 (t70) REVERT: E 191 ARG cc_start: 0.4481 (mtt180) cc_final: 0.2967 (mmt90) REVERT: E 193 GLU cc_start: 0.7230 (mt-10) cc_final: 0.7003 (mt-10) REVERT: E 198 TYR cc_start: 0.8440 (m-80) cc_final: 0.8126 (m-80) REVERT: E 201 LYS cc_start: 0.8671 (mtpp) cc_final: 0.8346 (mtpp) REVERT: E 211 TYR cc_start: 0.5587 (m-80) cc_final: 0.4277 (m-10) REVERT: E 213 GLN cc_start: 0.8303 (tm-30) cc_final: 0.7675 (tm-30) REVERT: E 214 TRP cc_start: 0.8553 (p90) cc_final: 0.7777 (p90) REVERT: E 240 ASP cc_start: 0.7340 (m-30) cc_final: 0.7120 (m-30) REVERT: E 247 GLU cc_start: 0.7389 (mp0) cc_final: 0.6994 (mp0) REVERT: E 259 ASP cc_start: 0.6729 (m-30) cc_final: 0.6134 (m-30) REVERT: E 279 TRP cc_start: 0.8676 (p-90) cc_final: 0.7848 (p-90) REVERT: E 314 ARG cc_start: 0.5305 (mtp180) cc_final: 0.2326 (tpt170) REVERT: E 316 VAL cc_start: 0.8272 (t) cc_final: 0.7939 (m) REVERT: E 321 ASN cc_start: 0.7972 (p0) cc_final: 0.7651 (p0) REVERT: E 331 MET cc_start: 0.7676 (ttm) cc_final: 0.7455 (ttm) REVERT: E 342 TYR cc_start: 0.7523 (p90) cc_final: 0.7237 (p90) REVERT: E 346 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7225 (mp0) REVERT: E 380 PHE cc_start: 0.7721 (p90) cc_final: 0.6521 (p90) REVERT: E 387 LYS cc_start: 0.8600 (ttpt) cc_final: 0.8222 (ttpt) REVERT: E 396 GLU cc_start: 0.7375 (tt0) cc_final: 0.7010 (tt0) REVERT: E 411 GLU cc_start: 0.7903 (mp0) cc_final: 0.7668 (mp0) REVERT: E 413 ASP cc_start: 0.6699 (t0) cc_final: 0.6089 (t0) REVERT: E 444 TYR cc_start: 0.8018 (p90) cc_final: 0.7410 (p90) REVERT: E 473 GLU cc_start: 0.7487 (mm-30) cc_final: 0.6953 (mm-30) REVERT: E 479 LYS cc_start: 0.8220 (mttm) cc_final: 0.7993 (mttm) REVERT: E 510 TYR cc_start: 0.8715 (t80) cc_final: 0.8500 (t80) REVERT: E 511 ASP cc_start: 0.7797 (m-30) cc_final: 0.7488 (m-30) REVERT: E 524 TYR cc_start: 0.8433 (p90) cc_final: 0.7549 (p90) REVERT: E 530 LYS cc_start: 0.8144 (ttpp) cc_final: 0.7926 (ttpp) REVERT: E 532 LYS cc_start: 0.8127 (ttpp) cc_final: 0.7864 (ttmm) REVERT: E 538 LYS cc_start: 0.8328 (ttmm) cc_final: 0.7906 (ttmm) REVERT: E 546 ASN cc_start: 0.8688 (p0) cc_final: 0.8278 (p0) REVERT: E 550 GLN cc_start: 0.8265 (mm-40) cc_final: 0.7520 (mm-40) REVERT: E 575 LYS cc_start: 0.8386 (mmtm) cc_final: 0.8099 (mmtm) REVERT: E 582 LYS cc_start: 0.3546 (tttt) cc_final: 0.2492 (ttmt) REVERT: F 52 LYS cc_start: 0.8605 (ttpp) cc_final: 0.8157 (ttpp) REVERT: F 73 MET cc_start: 0.7694 (ttp) cc_final: 0.7449 (ttp) REVERT: F 79 TYR cc_start: 0.8053 (m-80) cc_final: 0.7500 (m-80) REVERT: F 80 ARG cc_start: 0.5565 (mmt180) cc_final: 0.5306 (tpt170) REVERT: F 81 ARG cc_start: 0.5938 (ptp-170) cc_final: 0.4223 (ptp-170) REVERT: F 120 TRP cc_start: 0.8708 (m100) cc_final: 0.8457 (m100) REVERT: F 129 ILE cc_start: 0.9060 (mt) cc_final: 0.8183 (mt) REVERT: F 133 MET cc_start: 0.7687 (mpp) cc_final: 0.7341 (mpp) REVERT: F 135 GLU cc_start: 0.7395 (mt-10) cc_final: 0.7183 (mt-10) REVERT: F 145 ILE cc_start: 0.8791 (mt) cc_final: 0.8561 (mt) REVERT: F 166 ASN cc_start: 0.8457 (t0) cc_final: 0.8207 (t0) REVERT: F 186 THR cc_start: 0.8465 (p) cc_final: 0.8242 (p) REVERT: F 192 SER cc_start: 0.7850 (t) cc_final: 0.7625 (t) REVERT: F 201 LYS cc_start: 0.8261 (mtpt) cc_final: 0.7982 (mtpt) REVERT: F 210 TYR cc_start: 0.8179 (p90) cc_final: 0.7657 (p90) REVERT: F 213 GLN cc_start: 0.8340 (tm-30) cc_final: 0.7646 (tm-30) REVERT: F 230 THR cc_start: 0.8519 (m) cc_final: 0.8130 (p) REVERT: F 236 THR cc_start: 0.8556 (p) cc_final: 0.8220 (p) REVERT: F 240 ASP cc_start: 0.7934 (m-30) cc_final: 0.7670 (m-30) REVERT: F 245 THR cc_start: 0.8210 (OUTLIER) cc_final: 0.7805 (t) REVERT: F 246 ILE cc_start: 0.8727 (mm) cc_final: 0.8484 (mm) REVERT: F 254 LEU cc_start: 0.8368 (mp) cc_final: 0.8107 (mm) REVERT: F 265 THR cc_start: 0.8216 (m) cc_final: 0.7822 (p) REVERT: F 271 LYS cc_start: 0.8268 (mtpp) cc_final: 0.8035 (mtpp) REVERT: F 281 THR cc_start: 0.8322 (p) cc_final: 0.8039 (t) REVERT: F 308 VAL cc_start: 0.8369 (m) cc_final: 0.8122 (p) REVERT: F 327 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7590 (mt-10) REVERT: F 350 GLN cc_start: 0.7987 (mt0) cc_final: 0.7169 (mt0) REVERT: F 354 LYS cc_start: 0.8449 (tppp) cc_final: 0.8104 (tppp) REVERT: F 380 PHE cc_start: 0.8089 (p90) cc_final: 0.7772 (p90) REVERT: F 393 GLU cc_start: 0.8046 (pt0) cc_final: 0.7783 (pt0) REVERT: F 396 GLU cc_start: 0.7466 (tt0) cc_final: 0.7053 (tt0) REVERT: F 403 HIS cc_start: 0.8175 (m-70) cc_final: 0.7931 (m-70) REVERT: F 411 GLU cc_start: 0.7906 (mp0) cc_final: 0.7516 (mp0) REVERT: F 413 ASP cc_start: 0.7047 (m-30) cc_final: 0.6685 (m-30) REVERT: F 428 ASN cc_start: 0.8315 (m-40) cc_final: 0.7937 (m-40) REVERT: F 431 LEU cc_start: 0.8372 (mt) cc_final: 0.8035 (mt) REVERT: F 448 PHE cc_start: 0.7971 (t80) cc_final: 0.7260 (t80) REVERT: F 451 TYR cc_start: 0.8820 (t80) cc_final: 0.8491 (t80) REVERT: F 473 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6915 (mm-30) REVERT: F 479 LYS cc_start: 0.8580 (mttm) cc_final: 0.8331 (mttm) REVERT: F 491 GLN cc_start: 0.7830 (mm110) cc_final: 0.7230 (mm110) REVERT: F 501 LYS cc_start: 0.8036 (ttpt) cc_final: 0.6982 (ttpp) REVERT: F 511 ASP cc_start: 0.7430 (m-30) cc_final: 0.7214 (m-30) REVERT: F 527 PHE cc_start: 0.8475 (p90) cc_final: 0.8088 (p90) REVERT: F 536 LYS cc_start: 0.7906 (mtpp) cc_final: 0.7433 (mtpp) REVERT: F 550 GLN cc_start: 0.7894 (OUTLIER) cc_final: 0.7292 (mm-40) REVERT: F 562 VAL cc_start: 0.8500 (m) cc_final: 0.8226 (p) REVERT: F 582 LYS cc_start: 0.8707 (ptmt) cc_final: 0.8407 (ptmt) REVERT: F 583 LEU cc_start: 0.9001 (tt) cc_final: 0.8706 (tp) REVERT: C 45 PHE cc_start: 0.8397 (t80) cc_final: 0.7961 (t80) REVERT: C 48 GLN cc_start: 0.7684 (mt0) cc_final: 0.7317 (mt0) REVERT: C 50 GLU cc_start: 0.7291 (mt-10) cc_final: 0.7052 (mt-10) REVERT: C 52 LYS cc_start: 0.8602 (tttm) cc_final: 0.8369 (tttm) REVERT: C 60 GLU cc_start: 0.7477 (tt0) cc_final: 0.6951 (tt0) REVERT: C 71 LEU cc_start: 0.8434 (tp) cc_final: 0.8204 (tp) REVERT: C 75 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7527 (mt-10) REVERT: C 87 MET cc_start: 0.7679 (ttp) cc_final: 0.7462 (ttp) REVERT: C 95 ASN cc_start: 0.8044 (m-40) cc_final: 0.7400 (m-40) REVERT: C 98 LEU cc_start: 0.8033 (mt) cc_final: 0.7818 (mt) REVERT: C 113 ASP cc_start: 0.7468 (t0) cc_final: 0.7238 (t0) REVERT: C 120 TRP cc_start: 0.7909 (m100) cc_final: 0.7705 (m100) REVERT: C 141 PHE cc_start: 0.8340 (t80) cc_final: 0.8109 (t80) REVERT: C 142 GLU cc_start: 0.7176 (mt-10) cc_final: 0.6846 (mp0) REVERT: C 143 GLN cc_start: 0.7783 (mt0) cc_final: 0.7046 (mt0) REVERT: C 144 GLU cc_start: 0.7347 (mt-10) cc_final: 0.6805 (mt-10) REVERT: C 154 SER cc_start: 0.8492 (t) cc_final: 0.8132 (p) REVERT: C 174 MET cc_start: 0.7211 (mtp) cc_final: 0.6839 (mtp) REVERT: C 183 MET cc_start: 0.7647 (mmm) cc_final: 0.7362 (mmm) REVERT: C 190 MET cc_start: 0.7821 (tpp) cc_final: 0.7238 (tpp) REVERT: C 201 LYS cc_start: 0.8593 (mtpt) cc_final: 0.8354 (mtpt) REVERT: C 215 ASP cc_start: 0.6787 (m-30) cc_final: 0.6211 (m-30) REVERT: C 237 ASP cc_start: 0.7257 (t0) cc_final: 0.6824 (t0) REVERT: C 248 ASN cc_start: 0.8099 (m-40) cc_final: 0.7806 (m-40) REVERT: C 254 LEU cc_start: 0.8640 (mt) cc_final: 0.8437 (mt) REVERT: C 393 GLU cc_start: 0.7087 (pt0) cc_final: 0.6839 (pt0) REVERT: D 49 THR cc_start: 0.7856 (p) cc_final: 0.7352 (p) REVERT: D 51 PHE cc_start: 0.8259 (m-80) cc_final: 0.8004 (m-80) REVERT: D 52 LYS cc_start: 0.8555 (ttmm) cc_final: 0.8190 (ttmm) REVERT: D 55 GLU cc_start: 0.7446 (tt0) cc_final: 0.7244 (tt0) REVERT: D 60 GLU cc_start: 0.7358 (tt0) cc_final: 0.6912 (tt0) REVERT: D 62 THR cc_start: 0.7384 (OUTLIER) cc_final: 0.7021 (t) REVERT: D 75 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7182 (mt-10) REVERT: D 89 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8328 (ttmt) REVERT: D 98 LEU cc_start: 0.8128 (mm) cc_final: 0.7900 (mm) REVERT: D 125 ASP cc_start: 0.7109 (m-30) cc_final: 0.6774 (m-30) REVERT: D 129 ILE cc_start: 0.8525 (mt) cc_final: 0.8137 (mt) REVERT: D 133 MET cc_start: 0.7267 (mmt) cc_final: 0.7019 (mmt) REVERT: D 134 SER cc_start: 0.8405 (p) cc_final: 0.8123 (p) REVERT: D 142 GLU cc_start: 0.7740 (pt0) cc_final: 0.7154 (pt0) REVERT: D 163 LYS cc_start: 0.8327 (mttt) cc_final: 0.8074 (mttt) REVERT: D 166 ASN cc_start: 0.7526 (m-40) cc_final: 0.7273 (m-40) REVERT: D 174 MET cc_start: 0.7785 (mtp) cc_final: 0.7460 (mtp) REVERT: D 180 ASN cc_start: 0.7970 (t0) cc_final: 0.7593 (t0) REVERT: D 181 ASN cc_start: 0.8268 (m-40) cc_final: 0.8035 (m-40) REVERT: D 193 GLU cc_start: 0.7054 (tp30) cc_final: 0.6611 (tp30) REVERT: D 210 TYR cc_start: 0.8129 (p90) cc_final: 0.7897 (p90) REVERT: D 241 VAL cc_start: 0.7968 (t) cc_final: 0.7719 (p) REVERT: D 242 GLN cc_start: 0.7966 (tt0) cc_final: 0.7666 (tt0) REVERT: D 259 ASP cc_start: 0.6567 (m-30) cc_final: 0.6059 (m-30) REVERT: D 269 ASP cc_start: 0.7064 (p0) cc_final: 0.6790 (p0) REVERT: D 271 LYS cc_start: 0.8197 (mtpp) cc_final: 0.7909 (mtpp) REVERT: D 377 ARG cc_start: 0.8309 (ttt90) cc_final: 0.7204 (ttt90) REVERT: D 380 PHE cc_start: 0.7847 (p90) cc_final: 0.7396 (p90) REVERT: D 387 LYS cc_start: 0.8632 (ttmt) cc_final: 0.8339 (ttmt) REVERT: D 396 GLU cc_start: 0.7631 (tt0) cc_final: 0.7024 (tt0) REVERT: D 471 ASP cc_start: 0.6647 (t0) cc_final: 0.6404 (t0) REVERT: D 505 ASN cc_start: 0.7728 (t0) cc_final: 0.7244 (t0) REVERT: D 511 ASP cc_start: 0.7848 (m-30) cc_final: 0.7615 (m-30) REVERT: D 520 ARG cc_start: 0.8527 (mpp80) cc_final: 0.8068 (mpp80) REVERT: D 524 TYR cc_start: 0.8393 (p90) cc_final: 0.8182 (p90) REVERT: D 532 LYS cc_start: 0.8191 (tttt) cc_final: 0.7986 (tttt) REVERT: D 535 PHE cc_start: 0.8550 (m-80) cc_final: 0.8298 (m-80) REVERT: D 536 LYS cc_start: 0.8107 (ttpp) cc_final: 0.7784 (ttpp) REVERT: D 550 GLN cc_start: 0.7545 (mm-40) cc_final: 0.7186 (mm-40) REVERT: D 569 MET cc_start: 0.7005 (mmm) cc_final: 0.6726 (mmm) REVERT: D 570 LYS cc_start: 0.8304 (ptpt) cc_final: 0.7946 (ptpt) REVERT: D 574 GLU cc_start: 0.7253 (mm-30) cc_final: 0.6494 (mm-30) REVERT: I 59 VAL cc_start: 0.8599 (p) cc_final: 0.8385 (p) REVERT: I 60 GLU cc_start: 0.7623 (tt0) cc_final: 0.7408 (tt0) REVERT: I 67 ARG cc_start: 0.8084 (mmt-90) cc_final: 0.7874 (mmt-90) REVERT: I 70 HIS cc_start: 0.8183 (t-90) cc_final: 0.7971 (t-170) REVERT: I 80 ARG cc_start: 0.6146 (mtp85) cc_final: 0.5753 (ttt90) REVERT: I 89 LYS cc_start: 0.8461 (tppt) cc_final: 0.8098 (tppt) REVERT: I 98 LEU cc_start: 0.7964 (mm) cc_final: 0.7748 (mm) REVERT: I 115 ASN cc_start: 0.8284 (t0) cc_final: 0.8010 (t0) REVERT: I 122 ASN cc_start: 0.7947 (p0) cc_final: 0.7665 (p0) REVERT: I 126 TRP cc_start: 0.8571 (t-100) cc_final: 0.8167 (t-100) REVERT: I 133 MET cc_start: 0.7854 (mmt) cc_final: 0.7536 (mmt) REVERT: I 135 GLU cc_start: 0.6957 (mp0) cc_final: 0.6706 (mp0) REVERT: I 144 GLU cc_start: 0.7794 (pt0) cc_final: 0.7558 (pt0) REVERT: I 146 PHE cc_start: 0.8168 (p90) cc_final: 0.7779 (p90) REVERT: I 147 ASN cc_start: 0.8191 (m-40) cc_final: 0.7966 (m-40) REVERT: I 150 LEU cc_start: 0.8236 (mp) cc_final: 0.7987 (mp) REVERT: I 165 TYR cc_start: 0.8335 (m-80) cc_final: 0.8088 (m-10) REVERT: I 177 LEU cc_start: 0.8410 (tp) cc_final: 0.8114 (tp) REVERT: I 185 PHE cc_start: 0.8058 (t80) cc_final: 0.7512 (t80) REVERT: I 192 SER cc_start: 0.8117 (t) cc_final: 0.7892 (t) REVERT: I 198 TYR cc_start: 0.8050 (m-80) cc_final: 0.7668 (m-80) REVERT: I 201 LYS cc_start: 0.8773 (mtpt) cc_final: 0.8381 (mtpt) REVERT: I 209 ARG cc_start: 0.3123 (mtt180) cc_final: 0.2209 (ptm160) REVERT: I 283 ARG cc_start: 0.7919 (tpp80) cc_final: 0.7532 (tpp80) REVERT: I 310 GLN cc_start: 0.8108 (mt0) cc_final: 0.7590 (mt0) REVERT: I 319 MET cc_start: 0.7119 (mtp) cc_final: 0.6718 (mtp) REVERT: I 327 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7341 (mm-30) REVERT: I 338 TYR cc_start: 0.8436 (p90) cc_final: 0.8225 (p90) REVERT: I 377 ARG cc_start: 0.8453 (ttt90) cc_final: 0.8106 (ttt90) REVERT: I 380 PHE cc_start: 0.7503 (p90) cc_final: 0.6379 (p90) REVERT: I 382 ARG cc_start: 0.8195 (mtm-85) cc_final: 0.7887 (mtm-85) REVERT: I 396 GLU cc_start: 0.7325 (tt0) cc_final: 0.6918 (tt0) REVERT: I 397 ARG cc_start: 0.5430 (mtp180) cc_final: 0.5129 (mtp180) REVERT: I 414 TRP cc_start: 0.8303 (p-90) cc_final: 0.6459 (p-90) REVERT: I 415 ILE cc_start: 0.8290 (mt) cc_final: 0.7472 (mt) REVERT: I 427 ASP cc_start: 0.8016 (t0) cc_final: 0.7741 (t0) REVERT: I 436 ILE cc_start: 0.8548 (mm) cc_final: 0.8311 (mm) REVERT: I 463 VAL cc_start: 0.8536 (OUTLIER) cc_final: 0.8219 (m) REVERT: I 479 LYS cc_start: 0.8462 (mttm) cc_final: 0.8089 (mttm) REVERT: I 524 TYR cc_start: 0.7909 (p90) cc_final: 0.7595 (p90) REVERT: I 526 ASP cc_start: 0.7278 (m-30) cc_final: 0.7048 (m-30) REVERT: I 529 TRP cc_start: 0.8143 (t60) cc_final: 0.7840 (t60) REVERT: I 532 LYS cc_start: 0.8096 (ttmm) cc_final: 0.7691 (ttmm) REVERT: I 533 LEU cc_start: 0.8483 (tp) cc_final: 0.8255 (tp) REVERT: I 536 LYS cc_start: 0.8025 (tttm) cc_final: 0.7732 (mtpp) REVERT: I 549 GLN cc_start: 0.7867 (tt0) cc_final: 0.6628 (tt0) REVERT: I 554 ASN cc_start: 0.8001 (p0) cc_final: 0.7584 (p0) REVERT: I 559 PHE cc_start: 0.8705 (m-80) cc_final: 0.8493 (m-10) REVERT: I 574 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7531 (mm-30) REVERT: I 582 LYS cc_start: 0.8204 (pttm) cc_final: 0.7936 (pttm) REVERT: B 45 PHE cc_start: 0.8376 (t80) cc_final: 0.8171 (t80) REVERT: B 48 GLN cc_start: 0.7796 (mt0) cc_final: 0.7445 (mt0) REVERT: B 52 LYS cc_start: 0.8381 (ttmm) cc_final: 0.7991 (ttmm) REVERT: B 64 ASN cc_start: 0.8027 (m-40) cc_final: 0.7445 (m-40) REVERT: B 92 VAL cc_start: 0.8330 (t) cc_final: 0.8027 (p) REVERT: B 93 ASN cc_start: 0.7925 (m-40) cc_final: 0.7613 (m-40) REVERT: B 113 ASP cc_start: 0.7347 (t0) cc_final: 0.6799 (t0) REVERT: B 125 ASP cc_start: 0.7546 (m-30) cc_final: 0.7149 (m-30) REVERT: B 127 GLN cc_start: 0.7609 (tt0) cc_final: 0.7094 (tt0) REVERT: B 131 ASN cc_start: 0.7851 (m-40) cc_final: 0.7457 (m110) REVERT: B 132 THR cc_start: 0.7933 (m) cc_final: 0.7054 (t) REVERT: B 142 GLU cc_start: 0.7730 (pt0) cc_final: 0.7415 (pt0) REVERT: B 144 GLU cc_start: 0.7496 (pm20) cc_final: 0.6877 (pm20) REVERT: B 145 ILE cc_start: 0.8801 (mm) cc_final: 0.8538 (mm) REVERT: B 150 LEU cc_start: 0.8658 (mp) cc_final: 0.8387 (mp) REVERT: B 163 LYS cc_start: 0.8704 (mttt) cc_final: 0.8284 (mttt) REVERT: B 178 ASP cc_start: 0.6550 (t0) cc_final: 0.6033 (t0) REVERT: B 201 LYS cc_start: 0.8448 (mtpt) cc_final: 0.8119 (mtpt) REVERT: B 213 GLN cc_start: 0.8126 (tm-30) cc_final: 0.6997 (tm-30) REVERT: B 215 ASP cc_start: 0.7070 (m-30) cc_final: 0.6741 (m-30) REVERT: B 237 ASP cc_start: 0.8370 (t0) cc_final: 0.8002 (t0) REVERT: B 239 ASP cc_start: 0.7479 (m-30) cc_final: 0.6683 (m-30) REVERT: B 277 HIS cc_start: 0.8275 (p90) cc_final: 0.7961 (p-80) REVERT: B 319 MET cc_start: 0.2637 (mmt) cc_final: 0.2301 (mmt) REVERT: B 342 TYR cc_start: 0.7599 (p90) cc_final: 0.7301 (p90) REVERT: B 350 GLN cc_start: 0.8136 (mm-40) cc_final: 0.7732 (mm110) REVERT: B 353 PHE cc_start: 0.7961 (p90) cc_final: 0.7633 (p90) REVERT: B 377 ARG cc_start: 0.8459 (tpt170) cc_final: 0.7886 (tpt-90) REVERT: B 386 GLN cc_start: 0.7562 (tt0) cc_final: 0.7248 (tt0) REVERT: B 387 LYS cc_start: 0.8535 (ttpt) cc_final: 0.7872 (ttmm) REVERT: B 397 ARG cc_start: 0.8583 (ptp90) cc_final: 0.8225 (ptp-170) REVERT: B 411 GLU cc_start: 0.7774 (mp0) cc_final: 0.7462 (mp0) REVERT: B 417 ASN cc_start: 0.7900 (t0) cc_final: 0.7506 (t0) REVERT: B 439 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.7829 (mttt) REVERT: B 473 GLU cc_start: 0.7466 (tt0) cc_final: 0.7158 (tt0) REVERT: B 479 LYS cc_start: 0.8576 (mttm) cc_final: 0.8147 (mttm) REVERT: B 510 TYR cc_start: 0.8108 (t80) cc_final: 0.7571 (t80) REVERT: B 524 TYR cc_start: 0.8529 (p90) cc_final: 0.8275 (p90) REVERT: B 530 LYS cc_start: 0.8407 (ptmt) cc_final: 0.7504 (ptmt) REVERT: B 550 GLN cc_start: 0.8425 (mm-40) cc_final: 0.7954 (mm-40) REVERT: B 570 LYS cc_start: 0.8037 (ptpt) cc_final: 0.7189 (ptpt) REVERT: B 574 GLU cc_start: 0.7048 (mm-30) cc_final: 0.6710 (mm-30) outliers start: 96 outliers final: 51 residues processed: 1711 average time/residue: 0.4569 time to fit residues: 1219.7072 Evaluate side-chains 1683 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 1621 time to evaluate : 3.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU 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 A residue 144 GLU Chi-restraints excluded: chain A residue 194 THR 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 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 153 VAL Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 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 558 GLN Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 245 THR Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain D residue 62 THR 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 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 149 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 383 GLN Chi-restraints excluded: chain B residue 425 THR 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: 2.9990 chunk 116 optimal weight: 4.9990 chunk 312 optimal weight: 6.9990 chunk 256 optimal weight: 20.0000 chunk 103 optimal weight: 10.0000 chunk 376 optimal weight: 0.0070 chunk 406 optimal weight: 5.9990 chunk 335 optimal weight: 1.9990 chunk 373 optimal weight: 10.0000 chunk 128 optimal weight: 0.9990 chunk 302 optimal weight: 9.9990 overall best weight: 2.2006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 242 GLN ** G 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 HIS ** G 404 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 458 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 115 ASN ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 234 HIS A 242 GLN ** A 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 HIS A 416 GLN E 47 ASN E 48 GLN E 127 GLN E 248 ASN E 296 GLN E 416 GLN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 280 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 416 GLN F 419 ASN ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 242 GLN D 468 GLN D 485 ASN I 48 GLN ** I 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN I 428 ASN I 446 ASN ** I 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 577 GLN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN B 403 HIS B 468 GLN B 483 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7235 moved from start: 0.2255 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 33700 Z= 0.216 Angle : 0.578 9.161 46093 Z= 0.294 Chirality : 0.044 0.200 5018 Planarity : 0.005 0.065 6057 Dihedral : 5.813 54.973 4486 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 3.12 % Allowed : 17.83 % Favored : 79.04 % 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: -0.59 (0.13), residues: 3911 helix: -0.25 (0.41), residues: 129 sheet: -0.30 (0.16), residues: 976 loop : -0.40 (0.11), residues: 2806 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 529 HIS 0.006 0.001 HIS E 102 PHE 0.033 0.002 PHE D 353 TYR 0.036 0.002 TYR G 211 ARG 0.007 0.001 ARG D 274 *********************** 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 1751 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1642 time to evaluate : 3.803 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 51 PHE cc_start: 0.7809 (m-80) cc_final: 0.7601 (m-80) REVERT: G 52 LYS cc_start: 0.8435 (ttmm) cc_final: 0.8104 (ttmm) REVERT: G 60 GLU cc_start: 0.7649 (tt0) cc_final: 0.7167 (tt0) REVERT: G 71 LEU cc_start: 0.8297 (tp) cc_final: 0.8045 (tp) REVERT: G 79 TYR cc_start: 0.8613 (m-80) cc_final: 0.7913 (m-10) REVERT: G 87 MET cc_start: 0.7787 (tpp) cc_final: 0.7476 (tpp) REVERT: G 95 ASN cc_start: 0.7772 (m-40) cc_final: 0.7248 (m110) REVERT: G 100 ASP cc_start: 0.7108 (m-30) cc_final: 0.6582 (m-30) REVERT: G 101 ILE cc_start: 0.8294 (mt) cc_final: 0.8013 (mt) REVERT: G 112 VAL cc_start: 0.8251 (OUTLIER) cc_final: 0.8017 (t) REVERT: G 120 TRP cc_start: 0.8485 (m100) cc_final: 0.7715 (m100) REVERT: G 125 ASP cc_start: 0.7468 (m-30) cc_final: 0.7076 (m-30) REVERT: G 142 GLU cc_start: 0.7949 (pt0) cc_final: 0.7513 (pt0) REVERT: G 143 GLN cc_start: 0.7975 (OUTLIER) cc_final: 0.7735 (mt0) REVERT: G 144 GLU cc_start: 0.7337 (pm20) cc_final: 0.6987 (pm20) REVERT: G 150 LEU cc_start: 0.8410 (mp) cc_final: 0.8195 (mp) REVERT: G 193 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7133 (mt-10) REVERT: G 207 PRO cc_start: 0.8779 (Cg_exo) cc_final: 0.8493 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7740 (t0) cc_final: 0.7433 (t0) REVERT: G 247 GLU cc_start: 0.7695 (mp0) cc_final: 0.7415 (mp0) REVERT: G 253 HIS cc_start: 0.8295 (m90) cc_final: 0.8036 (m170) REVERT: G 259 ASP cc_start: 0.6743 (m-30) cc_final: 0.6398 (m-30) REVERT: G 303 PHE cc_start: 0.8740 (m-80) cc_final: 0.8352 (m-80) REVERT: G 319 MET cc_start: 0.7888 (mmm) cc_final: 0.7483 (mmm) REVERT: G 335 GLU cc_start: 0.7141 (tt0) cc_final: 0.6571 (tt0) REVERT: G 350 GLN cc_start: 0.7937 (mt0) cc_final: 0.7180 (mt0) REVERT: G 380 PHE cc_start: 0.7660 (p90) cc_final: 0.7261 (p90) REVERT: G 382 ARG cc_start: 0.6050 (mtp180) cc_final: 0.5499 (mtp180) REVERT: G 383 GLN cc_start: 0.7804 (mt0) cc_final: 0.7433 (mt0) REVERT: G 396 GLU cc_start: 0.7488 (tt0) cc_final: 0.7154 (tt0) REVERT: G 417 ASN cc_start: 0.8324 (t0) cc_final: 0.7689 (t0) REVERT: G 419 ASN cc_start: 0.8629 (m110) cc_final: 0.7975 (m-40) REVERT: G 446 ASN cc_start: 0.8468 (m-40) cc_final: 0.8229 (m-40) REVERT: G 476 THR cc_start: 0.8552 (p) cc_final: 0.8254 (p) REVERT: G 510 TYR cc_start: 0.8337 (t80) cc_final: 0.8111 (t80) REVERT: G 530 LYS cc_start: 0.8154 (tmmt) cc_final: 0.7443 (ttmt) REVERT: G 532 LYS cc_start: 0.8283 (tttp) cc_final: 0.7983 (tttp) REVERT: G 538 LYS cc_start: 0.8045 (tttp) cc_final: 0.7614 (tttp) REVERT: G 575 LYS cc_start: 0.7960 (mmtm) cc_final: 0.7350 (mmtm) REVERT: G 577 GLN cc_start: 0.7970 (mt0) cc_final: 0.7568 (mt0) REVERT: G 582 LYS cc_start: 0.8526 (pmtt) cc_final: 0.8150 (pmtt) REVERT: A 47 ASN cc_start: 0.7957 (t0) cc_final: 0.7631 (t0) REVERT: A 52 LYS cc_start: 0.8093 (ttmm) cc_final: 0.7742 (ttmm) REVERT: A 87 MET cc_start: 0.7932 (tpt) cc_final: 0.7611 (tpt) REVERT: A 111 LEU cc_start: 0.8570 (tp) cc_final: 0.8341 (tt) REVERT: A 113 ASP cc_start: 0.7016 (t0) cc_final: 0.6739 (t0) REVERT: A 127 GLN cc_start: 0.8214 (tt0) cc_final: 0.7982 (tt0) REVERT: A 131 ASN cc_start: 0.7937 (m-40) cc_final: 0.7703 (t0) REVERT: A 135 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7327 (mt-10) REVERT: A 144 GLU cc_start: 0.6941 (OUTLIER) cc_final: 0.6588 (pm20) REVERT: A 147 ASN cc_start: 0.8435 (t0) cc_final: 0.8116 (t0) REVERT: A 150 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8019 (mp) REVERT: A 151 LYS cc_start: 0.8080 (mtmm) cc_final: 0.7660 (mtmm) REVERT: A 183 MET cc_start: 0.7757 (mmm) cc_final: 0.7446 (mmm) REVERT: A 194 THR cc_start: 0.8609 (OUTLIER) cc_final: 0.8294 (p) REVERT: A 201 LYS cc_start: 0.8424 (mtpp) cc_final: 0.7987 (mtpp) REVERT: A 237 ASP cc_start: 0.8110 (t0) cc_final: 0.7253 (t0) REVERT: A 240 ASP cc_start: 0.7496 (m-30) cc_final: 0.7136 (m-30) REVERT: A 247 GLU cc_start: 0.7810 (mp0) cc_final: 0.7472 (mp0) REVERT: A 255 LEU cc_start: 0.7912 (OUTLIER) cc_final: 0.7702 (mm) REVERT: A 256 ARG cc_start: 0.7851 (OUTLIER) cc_final: 0.7382 (tpp80) REVERT: A 259 ASP cc_start: 0.6979 (m-30) cc_final: 0.6661 (m-30) REVERT: A 283 ARG cc_start: 0.8117 (mtt180) cc_final: 0.7762 (mtt90) REVERT: A 312 LYS cc_start: 0.8720 (mmtm) cc_final: 0.8481 (mmmm) REVERT: A 313 ARG cc_start: 0.8421 (mtt90) cc_final: 0.7741 (mtt90) REVERT: A 319 MET cc_start: 0.7813 (mtp) cc_final: 0.7174 (mtp) REVERT: A 330 ILE cc_start: 0.8850 (OUTLIER) cc_final: 0.8616 (tt) REVERT: A 332 ARG cc_start: 0.8198 (mmt180) cc_final: 0.7823 (mmt90) REVERT: A 335 GLU cc_start: 0.7288 (tt0) cc_final: 0.6841 (tt0) REVERT: A 345 PHE cc_start: 0.8165 (m-80) cc_final: 0.7599 (m-80) REVERT: A 346 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6079 (mt-10) REVERT: A 353 PHE cc_start: 0.8295 (p90) cc_final: 0.8009 (p90) REVERT: A 384 HIS cc_start: 0.7840 (m90) cc_final: 0.7640 (m-70) REVERT: A 400 TYR cc_start: 0.8345 (t80) cc_final: 0.7786 (t80) REVERT: A 404 GLN cc_start: 0.7628 (pt0) cc_final: 0.6812 (tt0) REVERT: A 419 ASN cc_start: 0.8585 (m-40) cc_final: 0.8204 (m-40) REVERT: A 427 ASP cc_start: 0.7892 (p0) cc_final: 0.7418 (p0) REVERT: A 430 LEU cc_start: 0.8524 (tp) cc_final: 0.8247 (tp) REVERT: A 433 THR cc_start: 0.8487 (p) cc_final: 0.8025 (t) REVERT: A 458 ASN cc_start: 0.7784 (t0) cc_final: 0.7041 (t0) REVERT: A 473 GLU cc_start: 0.7346 (mm-30) cc_final: 0.6582 (mm-30) REVERT: A 510 TYR cc_start: 0.8101 (t80) cc_final: 0.7817 (t80) REVERT: A 519 SER cc_start: 0.8617 (t) cc_final: 0.8376 (t) REVERT: A 536 LYS cc_start: 0.7796 (ttpp) cc_final: 0.7478 (ttpp) REVERT: A 538 LYS cc_start: 0.8364 (ttmm) cc_final: 0.8087 (ttmm) REVERT: A 575 LYS cc_start: 0.8079 (mmtm) cc_final: 0.7513 (mmtm) REVERT: A 582 LYS cc_start: 0.8354 (mmmm) cc_final: 0.8126 (mmmm) REVERT: E 42 THR cc_start: 0.8196 (p) cc_final: 0.7986 (p) REVERT: E 47 ASN cc_start: 0.8381 (OUTLIER) cc_final: 0.8064 (t0) REVERT: E 48 GLN cc_start: 0.8021 (mt0) cc_final: 0.7582 (mm-40) REVERT: E 52 LYS cc_start: 0.8303 (ttmm) cc_final: 0.8024 (ttmm) REVERT: E 68 LEU cc_start: 0.8487 (tp) cc_final: 0.8223 (tp) REVERT: E 73 MET cc_start: 0.7734 (ptt) cc_final: 0.7431 (ptt) REVERT: E 75 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7340 (mm-30) REVERT: E 79 TYR cc_start: 0.8126 (m-80) cc_final: 0.7603 (m-80) REVERT: E 100 ASP cc_start: 0.7460 (t0) cc_final: 0.7020 (t0) REVERT: E 129 ILE cc_start: 0.8846 (mt) cc_final: 0.8543 (mt) REVERT: E 131 ASN cc_start: 0.8203 (m-40) cc_final: 0.7812 (m-40) REVERT: E 142 GLU cc_start: 0.7605 (pt0) cc_final: 0.6916 (pt0) REVERT: E 144 GLU cc_start: 0.7709 (pt0) cc_final: 0.7446 (pt0) REVERT: E 178 ASP cc_start: 0.6911 (t0) cc_final: 0.6356 (t70) REVERT: E 183 MET cc_start: 0.7369 (mmm) cc_final: 0.6991 (mmm) REVERT: E 191 ARG cc_start: 0.4563 (mtt180) cc_final: 0.3087 (mmt90) REVERT: E 198 TYR cc_start: 0.8488 (m-80) cc_final: 0.8107 (m-80) REVERT: E 201 LYS cc_start: 0.8613 (mtpp) cc_final: 0.8306 (mtpp) REVERT: E 211 TYR cc_start: 0.5628 (m-80) cc_final: 0.4299 (m-10) REVERT: E 213 GLN cc_start: 0.8293 (tm-30) cc_final: 0.7747 (tm-30) REVERT: E 214 TRP cc_start: 0.8538 (p90) cc_final: 0.7808 (p90) REVERT: E 247 GLU cc_start: 0.7323 (mp0) cc_final: 0.6938 (mp0) REVERT: E 259 ASP cc_start: 0.6821 (m-30) cc_final: 0.6306 (m-30) REVERT: E 279 TRP cc_start: 0.8681 (p-90) cc_final: 0.7807 (p-90) REVERT: E 314 ARG cc_start: 0.5351 (mtp180) cc_final: 0.2391 (tpt170) REVERT: E 316 VAL cc_start: 0.8323 (t) cc_final: 0.7951 (m) REVERT: E 321 ASN cc_start: 0.7957 (p0) cc_final: 0.7607 (p0) REVERT: E 331 MET cc_start: 0.7693 (ttm) cc_final: 0.7486 (ttm) REVERT: E 387 LYS cc_start: 0.8542 (ttpt) cc_final: 0.8218 (ttpt) REVERT: E 411 GLU cc_start: 0.7911 (mp0) cc_final: 0.7654 (mp0) REVERT: E 413 ASP cc_start: 0.6069 (t0) cc_final: 0.5552 (t0) REVERT: E 451 TYR cc_start: 0.3639 (OUTLIER) cc_final: 0.0976 (t80) REVERT: E 473 GLU cc_start: 0.7513 (mm-30) cc_final: 0.6958 (mm-30) REVERT: E 501 LYS cc_start: 0.8068 (tttt) cc_final: 0.7759 (tttp) REVERT: E 505 ASN cc_start: 0.8394 (m-40) cc_final: 0.8180 (m-40) REVERT: E 524 TYR cc_start: 0.8393 (p90) cc_final: 0.7417 (p90) REVERT: E 532 LYS cc_start: 0.8180 (ttpp) cc_final: 0.7910 (ttmm) REVERT: E 538 LYS cc_start: 0.8233 (ttmm) cc_final: 0.7916 (ttmm) REVERT: E 546 ASN cc_start: 0.8710 (p0) cc_final: 0.8474 (p0) REVERT: E 575 LYS cc_start: 0.8388 (mmtm) cc_final: 0.8098 (mmtm) REVERT: E 582 LYS cc_start: 0.3866 (tttt) cc_final: 0.2704 (ttmt) REVERT: F 52 LYS cc_start: 0.8614 (ttpp) cc_final: 0.8108 (ttpp) REVERT: F 61 ILE cc_start: 0.8641 (mt) cc_final: 0.8432 (mt) REVERT: F 72 ASN cc_start: 0.8399 (t0) cc_final: 0.8199 (t0) REVERT: F 81 ARG cc_start: 0.5889 (ptp-170) cc_final: 0.4398 (ptp-170) REVERT: F 109 TRP cc_start: 0.8531 (m100) cc_final: 0.8243 (m100) REVERT: F 127 GLN cc_start: 0.8072 (tp40) cc_final: 0.7684 (tp-100) REVERT: F 129 ILE cc_start: 0.9077 (mt) cc_final: 0.8641 (mt) REVERT: F 133 MET cc_start: 0.7611 (mpp) cc_final: 0.7338 (mpp) REVERT: F 166 ASN cc_start: 0.8504 (t0) cc_final: 0.8056 (t0) REVERT: F 186 THR cc_start: 0.8471 (p) cc_final: 0.8245 (p) REVERT: F 192 SER cc_start: 0.7845 (t) cc_final: 0.7630 (t) REVERT: F 201 LYS cc_start: 0.8260 (mtpt) cc_final: 0.7983 (mtpt) REVERT: F 210 TYR cc_start: 0.8103 (p90) cc_final: 0.7646 (p90) REVERT: F 213 GLN cc_start: 0.8313 (tm-30) cc_final: 0.7472 (tm-30) REVERT: F 230 THR cc_start: 0.8474 (m) cc_final: 0.8060 (p) REVERT: F 236 THR cc_start: 0.8582 (p) cc_final: 0.7921 (m) REVERT: F 237 ASP cc_start: 0.7135 (t0) cc_final: 0.6588 (t0) REVERT: F 240 ASP cc_start: 0.7967 (m-30) cc_final: 0.7679 (m-30) REVERT: F 254 LEU cc_start: 0.8438 (OUTLIER) cc_final: 0.8160 (mm) REVERT: F 265 THR cc_start: 0.8183 (m) cc_final: 0.7777 (p) REVERT: F 271 LYS cc_start: 0.8251 (mtpp) cc_final: 0.8033 (mtpp) REVERT: F 308 VAL cc_start: 0.8510 (m) cc_final: 0.8180 (p) REVERT: F 323 ASN cc_start: 0.8297 (m-40) cc_final: 0.7963 (m-40) REVERT: F 327 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7119 (mt-10) REVERT: F 335 GLU cc_start: 0.7141 (tt0) cc_final: 0.6834 (tt0) REVERT: F 350 GLN cc_start: 0.8084 (mt0) cc_final: 0.7233 (mt0) REVERT: F 380 PHE cc_start: 0.8094 (p90) cc_final: 0.7499 (p90) REVERT: F 393 GLU cc_start: 0.8035 (pt0) cc_final: 0.7794 (pt0) REVERT: F 396 GLU cc_start: 0.7479 (tt0) cc_final: 0.7173 (tt0) REVERT: F 403 HIS cc_start: 0.8172 (m-70) cc_final: 0.7904 (m-70) REVERT: F 411 GLU cc_start: 0.7835 (mp0) cc_final: 0.7471 (mp0) REVERT: F 413 ASP cc_start: 0.6994 (m-30) cc_final: 0.6603 (m-30) REVERT: F 419 ASN cc_start: 0.8059 (m-40) cc_final: 0.7803 (m-40) REVERT: F 428 ASN cc_start: 0.8219 (m-40) cc_final: 0.7890 (m-40) REVERT: F 448 PHE cc_start: 0.7954 (t80) cc_final: 0.7313 (t80) REVERT: F 451 TYR cc_start: 0.8784 (t80) cc_final: 0.8498 (t80) REVERT: F 470 TRP cc_start: 0.8207 (p90) cc_final: 0.7812 (p90) REVERT: F 501 LYS cc_start: 0.8301 (ttpt) cc_final: 0.7498 (ttpp) REVERT: F 527 PHE cc_start: 0.8532 (p90) cc_final: 0.8164 (p90) REVERT: F 536 LYS cc_start: 0.7905 (mtpp) cc_final: 0.7421 (mtpp) REVERT: F 550 GLN cc_start: 0.7992 (OUTLIER) cc_final: 0.7498 (mm-40) REVERT: F 562 VAL cc_start: 0.8400 (m) cc_final: 0.8169 (p) REVERT: F 569 MET cc_start: 0.6901 (mmm) cc_final: 0.6589 (tmm) REVERT: F 582 LYS cc_start: 0.8694 (ptmt) cc_final: 0.8354 (ptmt) REVERT: F 583 LEU cc_start: 0.9015 (tt) cc_final: 0.8748 (tp) REVERT: C 45 PHE cc_start: 0.8446 (t80) cc_final: 0.8071 (t80) REVERT: C 46 ASN cc_start: 0.8057 (t0) cc_final: 0.7585 (t0) REVERT: C 48 GLN cc_start: 0.7827 (mt0) cc_final: 0.7254 (mt0) REVERT: C 50 GLU cc_start: 0.7408 (mt-10) cc_final: 0.7170 (mt-10) REVERT: C 60 GLU cc_start: 0.7467 (tt0) cc_final: 0.7027 (tt0) REVERT: C 64 ASN cc_start: 0.8094 (m-40) cc_final: 0.7605 (m-40) REVERT: C 75 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7489 (mt-10) REVERT: C 95 ASN cc_start: 0.8031 (m-40) cc_final: 0.7436 (m-40) REVERT: C 113 ASP cc_start: 0.7584 (t0) cc_final: 0.7274 (t0) REVERT: C 141 PHE cc_start: 0.8344 (t80) cc_final: 0.8130 (t80) REVERT: C 142 GLU cc_start: 0.7202 (mt-10) cc_final: 0.6810 (mp0) REVERT: C 143 GLN cc_start: 0.7834 (mt0) cc_final: 0.7274 (mt0) REVERT: C 144 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6774 (mt-10) REVERT: C 154 SER cc_start: 0.8480 (t) cc_final: 0.8118 (p) REVERT: C 174 MET cc_start: 0.7349 (mtp) cc_final: 0.6852 (mtp) REVERT: C 183 MET cc_start: 0.7724 (mmm) cc_final: 0.7399 (mmm) REVERT: C 190 MET cc_start: 0.7810 (tpp) cc_final: 0.7221 (tpp) REVERT: C 201 LYS cc_start: 0.8546 (mtpt) cc_final: 0.8275 (mtpt) REVERT: C 215 ASP cc_start: 0.6774 (m-30) cc_final: 0.6236 (m-30) REVERT: C 237 ASP cc_start: 0.7240 (t0) cc_final: 0.6830 (t0) REVERT: C 244 TYR cc_start: 0.7873 (m-80) cc_final: 0.7326 (m-80) REVERT: C 248 ASN cc_start: 0.8098 (m-40) cc_final: 0.7779 (m-40) REVERT: C 380 PHE cc_start: 0.8128 (p90) cc_final: 0.6823 (p90) REVERT: C 393 GLU cc_start: 0.7111 (pt0) cc_final: 0.6860 (pt0) REVERT: C 501 LYS cc_start: 0.8672 (ttpt) cc_final: 0.8202 (ttpt) REVERT: C 557 ASN cc_start: 0.7507 (p0) cc_final: 0.7263 (p0) REVERT: C 558 GLN cc_start: 0.8250 (pt0) cc_final: 0.7623 (pm20) REVERT: C 570 LYS cc_start: 0.8107 (ptpt) cc_final: 0.7368 (ptmm) REVERT: D 49 THR cc_start: 0.7853 (p) cc_final: 0.7378 (p) REVERT: D 52 LYS cc_start: 0.8574 (ttmm) cc_final: 0.8225 (ttmm) REVERT: D 55 GLU cc_start: 0.7429 (tt0) cc_final: 0.7220 (tt0) REVERT: D 60 GLU cc_start: 0.7316 (tt0) cc_final: 0.6924 (tt0) REVERT: D 62 THR cc_start: 0.7366 (OUTLIER) cc_final: 0.6976 (t) REVERT: D 71 LEU cc_start: 0.8528 (tp) cc_final: 0.8308 (tp) REVERT: D 75 GLU cc_start: 0.7535 (mt-10) cc_final: 0.7151 (mt-10) REVERT: D 89 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8322 (ttmt) REVERT: D 125 ASP cc_start: 0.7173 (m-30) cc_final: 0.6832 (m-30) REVERT: D 129 ILE cc_start: 0.8543 (mt) cc_final: 0.8096 (mt) REVERT: D 133 MET cc_start: 0.7213 (mmt) cc_final: 0.6886 (mmt) REVERT: D 134 SER cc_start: 0.8452 (p) cc_final: 0.8187 (p) REVERT: D 142 GLU cc_start: 0.7651 (pt0) cc_final: 0.7292 (pt0) REVERT: D 144 GLU cc_start: 0.7205 (pm20) cc_final: 0.6508 (pm20) REVERT: D 163 LYS cc_start: 0.8314 (mttt) cc_final: 0.8041 (mttt) REVERT: D 166 ASN cc_start: 0.7499 (m-40) cc_final: 0.7163 (m-40) REVERT: D 180 ASN cc_start: 0.7946 (t0) cc_final: 0.7380 (t0) REVERT: D 181 ASN cc_start: 0.8201 (m-40) cc_final: 0.7752 (m-40) REVERT: D 193 GLU cc_start: 0.6925 (tp30) cc_final: 0.6539 (tp30) REVERT: D 210 TYR cc_start: 0.8113 (p90) cc_final: 0.7822 (p90) REVERT: D 241 VAL cc_start: 0.7984 (t) cc_final: 0.7715 (p) REVERT: D 242 GLN cc_start: 0.7990 (tt0) cc_final: 0.7523 (tt0) REVERT: D 259 ASP cc_start: 0.6476 (m-30) cc_final: 0.5968 (m-30) REVERT: D 269 ASP cc_start: 0.7084 (p0) cc_final: 0.6778 (p0) REVERT: D 271 LYS cc_start: 0.8125 (mtpp) cc_final: 0.7865 (mtpp) REVERT: D 354 LYS cc_start: 0.8265 (tptm) cc_final: 0.7905 (tptm) REVERT: D 377 ARG cc_start: 0.8319 (ttt90) cc_final: 0.8022 (ttt90) REVERT: D 380 PHE cc_start: 0.7843 (p90) cc_final: 0.7307 (p90) REVERT: D 387 LYS cc_start: 0.8561 (ttmt) cc_final: 0.8286 (ttmt) REVERT: D 396 GLU cc_start: 0.7579 (tt0) cc_final: 0.6980 (tt0) REVERT: D 471 ASP cc_start: 0.6591 (t0) cc_final: 0.6391 (t0) REVERT: D 497 GLN cc_start: 0.8708 (mp10) cc_final: 0.8350 (mp10) REVERT: D 511 ASP cc_start: 0.7838 (m-30) cc_final: 0.7610 (m-30) REVERT: D 520 ARG cc_start: 0.8565 (mpp80) cc_final: 0.8104 (mpp80) REVERT: D 532 LYS cc_start: 0.8237 (tttt) cc_final: 0.8026 (tttt) REVERT: D 535 PHE cc_start: 0.8549 (m-80) cc_final: 0.8262 (m-80) REVERT: D 536 LYS cc_start: 0.8096 (ttpp) cc_final: 0.7668 (ttpp) REVERT: D 550 GLN cc_start: 0.7519 (mm-40) cc_final: 0.7213 (mm-40) REVERT: D 569 MET cc_start: 0.7032 (mmm) cc_final: 0.6720 (mmm) REVERT: D 570 LYS cc_start: 0.8363 (ptpt) cc_final: 0.7860 (ptpt) REVERT: I 48 GLN cc_start: 0.8053 (mt0) cc_final: 0.7638 (mt0) REVERT: I 59 VAL cc_start: 0.8631 (p) cc_final: 0.8387 (p) REVERT: I 60 GLU cc_start: 0.7664 (tt0) cc_final: 0.7408 (tt0) REVERT: I 89 LYS cc_start: 0.8441 (tppt) cc_final: 0.8096 (tppt) REVERT: I 115 ASN cc_start: 0.8306 (t0) cc_final: 0.7965 (t0) REVERT: I 126 TRP cc_start: 0.8509 (t-100) cc_final: 0.8159 (t-100) REVERT: I 133 MET cc_start: 0.7860 (mmt) cc_final: 0.7484 (mmt) REVERT: I 135 GLU cc_start: 0.6991 (mp0) cc_final: 0.6775 (mp0) REVERT: I 144 GLU cc_start: 0.7824 (pt0) cc_final: 0.7502 (pt0) REVERT: I 146 PHE cc_start: 0.8154 (p90) cc_final: 0.7726 (p90) REVERT: I 147 ASN cc_start: 0.8233 (m-40) cc_final: 0.7968 (m-40) REVERT: I 165 TYR cc_start: 0.8368 (m-80) cc_final: 0.8097 (m-10) REVERT: I 177 LEU cc_start: 0.8436 (tp) cc_final: 0.8124 (tp) REVERT: I 185 PHE cc_start: 0.8123 (t80) cc_final: 0.7652 (t80) REVERT: I 192 SER cc_start: 0.8094 (t) cc_final: 0.7874 (m) REVERT: I 198 TYR cc_start: 0.8047 (m-80) cc_final: 0.7677 (m-80) REVERT: I 201 LYS cc_start: 0.8717 (mtpt) cc_final: 0.8344 (mtpt) REVERT: I 209 ARG cc_start: 0.3100 (mtt180) cc_final: 0.2373 (ptm160) REVERT: I 211 TYR cc_start: 0.4953 (m-10) cc_final: 0.4592 (m-80) REVERT: I 283 ARG cc_start: 0.7879 (tpp80) cc_final: 0.7522 (tpp80) REVERT: I 310 GLN cc_start: 0.8098 (mt0) cc_final: 0.7532 (mt0) REVERT: I 319 MET cc_start: 0.7099 (mtp) cc_final: 0.6773 (mtp) REVERT: I 327 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7315 (mm-30) REVERT: I 338 TYR cc_start: 0.8437 (p90) cc_final: 0.8210 (p90) REVERT: I 377 ARG cc_start: 0.8448 (ttt90) cc_final: 0.8023 (ttt90) REVERT: I 380 PHE cc_start: 0.7472 (p90) cc_final: 0.6206 (p90) REVERT: I 396 GLU cc_start: 0.7344 (tt0) cc_final: 0.6863 (tt0) REVERT: I 414 TRP cc_start: 0.8318 (p-90) cc_final: 0.6272 (p-90) REVERT: I 415 ILE cc_start: 0.8320 (mt) cc_final: 0.7705 (mt) REVERT: I 416 GLN cc_start: 0.7841 (pt0) cc_final: 0.6857 (pt0) REVERT: I 420 PHE cc_start: 0.8312 (t80) cc_final: 0.8067 (t80) REVERT: I 427 ASP cc_start: 0.8044 (t0) cc_final: 0.7707 (t0) REVERT: I 434 ASP cc_start: 0.8018 (m-30) cc_final: 0.7531 (m-30) REVERT: I 436 ILE cc_start: 0.8525 (mm) cc_final: 0.8279 (mm) REVERT: I 443 ASN cc_start: 0.8006 (p0) cc_final: 0.7745 (p0) REVERT: I 451 TYR cc_start: 0.8380 (t80) cc_final: 0.8002 (t80) REVERT: I 463 VAL cc_start: 0.8524 (OUTLIER) cc_final: 0.8212 (m) REVERT: I 472 LYS cc_start: 0.8118 (tttt) cc_final: 0.7730 (tttt) REVERT: I 479 LYS cc_start: 0.8460 (mttm) cc_final: 0.8073 (mttm) REVERT: I 501 LYS cc_start: 0.8066 (ttpp) cc_final: 0.7568 (ttpp) REVERT: I 524 TYR cc_start: 0.7804 (p90) cc_final: 0.7477 (p90) REVERT: I 526 ASP cc_start: 0.7277 (m-30) cc_final: 0.7035 (m-30) REVERT: I 529 TRP cc_start: 0.8193 (t60) cc_final: 0.7954 (t60) REVERT: I 532 LYS cc_start: 0.8084 (ttmm) cc_final: 0.7670 (ttmm) REVERT: I 536 LYS cc_start: 0.8022 (tttm) cc_final: 0.7755 (mtpp) REVERT: I 549 GLN cc_start: 0.7933 (tt0) cc_final: 0.6697 (tt0) REVERT: I 554 ASN cc_start: 0.7983 (p0) cc_final: 0.7576 (p0) REVERT: I 559 PHE cc_start: 0.8712 (m-80) cc_final: 0.8398 (m-10) REVERT: I 574 GLU cc_start: 0.7790 (mm-30) cc_final: 0.7393 (mm-30) REVERT: I 582 LYS cc_start: 0.8206 (pttm) cc_final: 0.7930 (pttm) REVERT: B 45 PHE cc_start: 0.8311 (t80) cc_final: 0.7967 (t80) REVERT: B 48 GLN cc_start: 0.7908 (mt0) cc_final: 0.7623 (mt0) REVERT: B 52 LYS cc_start: 0.8382 (ttmm) cc_final: 0.8001 (ttmm) REVERT: B 64 ASN cc_start: 0.8050 (m-40) cc_final: 0.7673 (m-40) REVERT: B 92 VAL cc_start: 0.8344 (t) cc_final: 0.8059 (p) REVERT: B 93 ASN cc_start: 0.7843 (m-40) cc_final: 0.7553 (m-40) REVERT: B 113 ASP cc_start: 0.7332 (t0) cc_final: 0.6817 (t0) REVERT: B 125 ASP cc_start: 0.7541 (m-30) cc_final: 0.7088 (m-30) REVERT: B 127 GLN cc_start: 0.6993 (tt0) cc_final: 0.6617 (tt0) REVERT: B 131 ASN cc_start: 0.7808 (m-40) cc_final: 0.7360 (m110) REVERT: B 132 THR cc_start: 0.7913 (OUTLIER) cc_final: 0.7112 (t) REVERT: B 142 GLU cc_start: 0.7747 (pt0) cc_final: 0.7404 (pt0) REVERT: B 144 GLU cc_start: 0.7459 (pm20) cc_final: 0.6868 (pm20) REVERT: B 145 ILE cc_start: 0.8800 (mm) cc_final: 0.8493 (mm) REVERT: B 150 LEU cc_start: 0.8687 (mp) cc_final: 0.8435 (mp) REVERT: B 163 LYS cc_start: 0.8687 (mttt) cc_final: 0.8241 (mttt) REVERT: B 178 ASP cc_start: 0.6513 (t0) cc_final: 0.5985 (t0) REVERT: B 201 LYS cc_start: 0.8551 (mtpt) cc_final: 0.8205 (mtpt) REVERT: B 211 TYR cc_start: 0.7667 (m-80) cc_final: 0.7376 (m-80) REVERT: B 213 GLN cc_start: 0.8078 (tm-30) cc_final: 0.6922 (tm-30) REVERT: B 215 ASP cc_start: 0.7018 (m-30) cc_final: 0.6720 (m-30) REVERT: B 237 ASP cc_start: 0.8409 (t0) cc_final: 0.8007 (t0) REVERT: B 239 ASP cc_start: 0.7587 (m-30) cc_final: 0.6871 (m-30) REVERT: B 319 MET cc_start: 0.2968 (mmt) cc_final: 0.2658 (mmt) REVERT: B 345 PHE cc_start: 0.8168 (m-10) cc_final: 0.7910 (m-10) REVERT: B 349 THR cc_start: 0.7773 (p) cc_final: 0.7169 (p) REVERT: B 350 GLN cc_start: 0.8004 (mm-40) cc_final: 0.7379 (mm-40) REVERT: B 353 PHE cc_start: 0.7972 (p90) cc_final: 0.7629 (p90) REVERT: B 387 LYS cc_start: 0.8484 (ttpt) cc_final: 0.7789 (ttmm) REVERT: B 397 ARG cc_start: 0.8599 (ptp90) cc_final: 0.8304 (ptp90) REVERT: B 404 GLN cc_start: 0.7296 (pp30) cc_final: 0.6629 (pp30) REVERT: B 408 ARG cc_start: 0.7414 (mmt90) cc_final: 0.5484 (tpt170) REVERT: B 411 GLU cc_start: 0.7779 (mp0) cc_final: 0.7360 (mp0) REVERT: B 417 ASN cc_start: 0.7863 (t0) cc_final: 0.7394 (t0) REVERT: B 439 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.8059 (mttt) REVERT: B 479 LYS cc_start: 0.8582 (mttm) cc_final: 0.8065 (mttm) REVERT: B 510 TYR cc_start: 0.8067 (t80) cc_final: 0.7448 (t80) REVERT: B 524 TYR cc_start: 0.8539 (p90) cc_final: 0.8163 (p90) REVERT: B 530 LYS cc_start: 0.8499 (ptmt) cc_final: 0.7475 (ptmt) REVERT: B 538 LYS cc_start: 0.8615 (tttp) cc_final: 0.8384 (tttp) REVERT: B 550 GLN cc_start: 0.8446 (mm-40) cc_final: 0.7935 (mm-40) REVERT: B 570 LYS cc_start: 0.7642 (ptpt) cc_final: 0.6905 (ptpt) REVERT: B 574 GLU cc_start: 0.6948 (mm-30) cc_final: 0.6536 (mm-30) outliers start: 109 outliers final: 71 residues processed: 1674 average time/residue: 0.4640 time to fit residues: 1212.9360 Evaluate side-chains 1709 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 1621 time to evaluate : 3.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 249 SER 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 436 ILE Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain A residue 144 GLU 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 236 THR Chi-restraints excluded: chain A residue 255 LEU 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 330 ILE Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 518 MET Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 47 ASN Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR 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 276 THR Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 83 VAL Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 204 ILE Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 326 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 550 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 62 THR 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 248 ASN 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 84 VAL 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 350 GLN Chi-restraints excluded: chain I residue 463 VAL 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 581 ARG Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 151 LYS Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 244 TYR Chi-restraints excluded: chain B residue 245 THR 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 425 THR Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 468 GLN 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: 5.9990 chunk 283 optimal weight: 10.0000 chunk 195 optimal weight: 5.9990 chunk 41 optimal weight: 2.9990 chunk 179 optimal weight: 1.9990 chunk 252 optimal weight: 9.9990 chunk 377 optimal weight: 0.0270 chunk 400 optimal weight: 6.9990 chunk 197 optimal weight: 9.9990 chunk 358 optimal weight: 40.0000 chunk 107 optimal weight: 9.9990 overall best weight: 3.4046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN ** G 404 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 458 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 180 ASN A 403 HIS A 446 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS E 248 ASN E 296 GLN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN F 181 ASN ** F 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 416 GLN ** F 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 47 ASN C 127 GLN I 102 HIS I 127 GLN I 446 ASN ** B 47 ASN ** 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 416 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7257 moved from start: 0.2559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 33700 Z= 0.296 Angle : 0.593 8.501 46093 Z= 0.302 Chirality : 0.045 0.197 5018 Planarity : 0.005 0.064 6057 Dihedral : 5.711 56.708 4486 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 3.96 % Allowed : 19.21 % Favored : 76.83 % 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: -0.62 (0.13), residues: 3911 helix: -0.15 (0.42), residues: 129 sheet: -0.36 (0.16), residues: 977 loop : -0.42 (0.11), residues: 2805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 545 HIS 0.005 0.001 HIS E 102 PHE 0.034 0.002 PHE D 353 TYR 0.033 0.002 TYR I 464 ARG 0.008 0.001 ARG D 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 1782 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1644 time to evaluate : 3.312 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 51 PHE cc_start: 0.7864 (m-80) cc_final: 0.7656 (m-80) REVERT: G 60 GLU cc_start: 0.7735 (tt0) cc_final: 0.7279 (tt0) REVERT: G 71 LEU cc_start: 0.8258 (tp) cc_final: 0.8026 (tp) REVERT: G 79 TYR cc_start: 0.8667 (m-80) cc_final: 0.7964 (m-10) REVERT: G 87 MET cc_start: 0.7764 (tpp) cc_final: 0.7484 (tpp) REVERT: G 95 ASN cc_start: 0.7844 (m-40) cc_final: 0.7264 (m110) REVERT: G 100 ASP cc_start: 0.7034 (m-30) cc_final: 0.6574 (m-30) REVERT: G 101 ILE cc_start: 0.8357 (mt) cc_final: 0.8137 (mt) REVERT: G 112 VAL cc_start: 0.8260 (OUTLIER) cc_final: 0.8033 (t) REVERT: G 120 TRP cc_start: 0.8443 (m100) cc_final: 0.7720 (m100) REVERT: G 125 ASP cc_start: 0.7506 (m-30) cc_final: 0.7124 (m-30) REVERT: G 142 GLU cc_start: 0.7998 (pt0) cc_final: 0.7520 (pt0) REVERT: G 144 GLU cc_start: 0.7363 (pm20) cc_final: 0.6691 (pm20) REVERT: G 150 LEU cc_start: 0.8495 (mp) cc_final: 0.8246 (mp) REVERT: G 174 MET cc_start: 0.7646 (mtp) cc_final: 0.6777 (mtp) REVERT: G 191 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.7555 (mmm-85) REVERT: G 193 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7106 (mt-10) REVERT: G 207 PRO cc_start: 0.8779 (Cg_exo) cc_final: 0.8493 (Cg_endo) REVERT: G 242 GLN cc_start: 0.8042 (mt0) cc_final: 0.7202 (mt0) REVERT: G 244 TYR cc_start: 0.7755 (m-80) cc_final: 0.7354 (m-80) REVERT: G 247 GLU cc_start: 0.7696 (mp0) cc_final: 0.7424 (mp0) REVERT: G 253 HIS cc_start: 0.8402 (m90) cc_final: 0.8087 (m170) REVERT: G 259 ASP cc_start: 0.6796 (m-30) cc_final: 0.6470 (m-30) REVERT: G 303 PHE cc_start: 0.8735 (m-80) cc_final: 0.8351 (m-80) REVERT: G 335 GLU cc_start: 0.7125 (tt0) cc_final: 0.6520 (tt0) REVERT: G 350 GLN cc_start: 0.8001 (mt0) cc_final: 0.7298 (mt0) REVERT: G 380 PHE cc_start: 0.7808 (p90) cc_final: 0.7370 (p90) REVERT: G 382 ARG cc_start: 0.6039 (mtp180) cc_final: 0.5572 (mtp180) REVERT: G 383 GLN cc_start: 0.7825 (mt0) cc_final: 0.7452 (mt0) REVERT: G 396 GLU cc_start: 0.7570 (tt0) cc_final: 0.7211 (tt0) REVERT: G 417 ASN cc_start: 0.8347 (t0) cc_final: 0.8086 (t0) REVERT: G 476 THR cc_start: 0.8567 (p) cc_final: 0.8243 (t) REVERT: G 501 LYS cc_start: 0.8257 (tttt) cc_final: 0.7133 (ttpp) REVERT: G 530 LYS cc_start: 0.8191 (tmmt) cc_final: 0.6612 (ttmt) REVERT: G 538 LYS cc_start: 0.8088 (tttp) cc_final: 0.7676 (tttp) REVERT: G 551 MET cc_start: 0.6833 (tmt) cc_final: 0.6565 (tmt) REVERT: G 575 LYS cc_start: 0.7964 (mmtm) cc_final: 0.7383 (mmtm) REVERT: G 577 GLN cc_start: 0.8002 (mt0) cc_final: 0.7569 (mt0) REVERT: G 582 LYS cc_start: 0.8576 (pmtt) cc_final: 0.8155 (pmtt) REVERT: A 47 ASN cc_start: 0.8056 (t0) cc_final: 0.7750 (t0) REVERT: A 52 LYS cc_start: 0.8125 (ttmm) cc_final: 0.7738 (ttmm) REVERT: A 87 MET cc_start: 0.7906 (tpt) cc_final: 0.7567 (tpt) REVERT: A 113 ASP cc_start: 0.7042 (t0) cc_final: 0.6745 (t0) REVERT: A 128 LEU cc_start: 0.8519 (tp) cc_final: 0.8270 (mm) REVERT: A 131 ASN cc_start: 0.7891 (m-40) cc_final: 0.7647 (t0) REVERT: A 135 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7245 (mt-10) REVERT: A 144 GLU cc_start: 0.6941 (OUTLIER) cc_final: 0.6650 (pm20) REVERT: A 147 ASN cc_start: 0.8457 (t0) cc_final: 0.8180 (t0) REVERT: A 150 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8078 (mp) REVERT: A 151 LYS cc_start: 0.8081 (mtmm) cc_final: 0.7663 (mtmm) REVERT: A 183 MET cc_start: 0.7819 (mmm) cc_final: 0.7470 (mmm) REVERT: A 194 THR cc_start: 0.8603 (OUTLIER) cc_final: 0.8313 (p) REVERT: A 201 LYS cc_start: 0.8420 (mtpp) cc_final: 0.8001 (mtpp) REVERT: A 234 HIS cc_start: 0.7955 (m170) cc_final: 0.7494 (m170) REVERT: A 237 ASP cc_start: 0.8239 (t0) cc_final: 0.7679 (t0) REVERT: A 247 GLU cc_start: 0.7775 (mp0) cc_final: 0.7407 (mp0) REVERT: A 256 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.7390 (tpp80) REVERT: A 259 ASP cc_start: 0.7031 (m-30) cc_final: 0.6760 (m-30) REVERT: A 283 ARG cc_start: 0.8210 (mtt180) cc_final: 0.7754 (mtt90) REVERT: A 312 LYS cc_start: 0.8727 (mmtm) cc_final: 0.8456 (mmmm) REVERT: A 313 ARG cc_start: 0.8436 (mtt90) cc_final: 0.7838 (mtt90) REVERT: A 319 MET cc_start: 0.7814 (mtp) cc_final: 0.7160 (mtp) REVERT: A 332 ARG cc_start: 0.8187 (mmt180) cc_final: 0.7841 (mmt90) REVERT: A 335 GLU cc_start: 0.7336 (tt0) cc_final: 0.6842 (tt0) REVERT: A 345 PHE cc_start: 0.8216 (m-80) cc_final: 0.7607 (m-80) REVERT: A 346 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6139 (mt-10) REVERT: A 350 GLN cc_start: 0.8266 (mt0) cc_final: 0.7691 (mt0) REVERT: A 353 PHE cc_start: 0.8258 (p90) cc_final: 0.7862 (p90) REVERT: A 397 ARG cc_start: 0.8241 (mtm-85) cc_final: 0.7804 (mtt180) REVERT: A 400 TYR cc_start: 0.8336 (t80) cc_final: 0.7776 (t80) REVERT: A 404 GLN cc_start: 0.7687 (pt0) cc_final: 0.6920 (tt0) REVERT: A 427 ASP cc_start: 0.7892 (p0) cc_final: 0.7412 (p0) REVERT: A 430 LEU cc_start: 0.8507 (tp) cc_final: 0.8221 (tp) REVERT: A 433 THR cc_start: 0.8503 (p) cc_final: 0.8048 (t) REVERT: A 434 ASP cc_start: 0.7581 (m-30) cc_final: 0.7367 (m-30) REVERT: A 458 ASN cc_start: 0.7778 (t0) cc_final: 0.6964 (t0) REVERT: A 473 GLU cc_start: 0.7340 (mm-30) cc_final: 0.6575 (mm-30) REVERT: A 492 ASN cc_start: 0.8479 (m110) cc_final: 0.8156 (m-40) REVERT: A 510 TYR cc_start: 0.8110 (t80) cc_final: 0.7907 (t80) REVERT: A 519 SER cc_start: 0.8670 (t) cc_final: 0.8446 (t) REVERT: A 538 LYS cc_start: 0.8432 (ttmm) cc_final: 0.8060 (ttmm) REVERT: A 575 LYS cc_start: 0.8055 (mmtm) cc_final: 0.7524 (mmtm) REVERT: E 52 LYS cc_start: 0.8393 (ttmm) cc_final: 0.8143 (ttmm) REVERT: E 68 LEU cc_start: 0.8399 (tp) cc_final: 0.8152 (tp) REVERT: E 73 MET cc_start: 0.7620 (ptt) cc_final: 0.7317 (ptt) REVERT: E 75 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7332 (mm-30) REVERT: E 92 VAL cc_start: 0.8641 (t) cc_final: 0.8431 (p) REVERT: E 100 ASP cc_start: 0.7451 (t0) cc_final: 0.6899 (t0) REVERT: E 129 ILE cc_start: 0.8859 (mt) cc_final: 0.8565 (mt) REVERT: E 131 ASN cc_start: 0.8223 (m-40) cc_final: 0.7789 (m-40) REVERT: E 142 GLU cc_start: 0.7643 (pt0) cc_final: 0.7241 (pt0) REVERT: E 178 ASP cc_start: 0.6891 (t0) cc_final: 0.6362 (t70) REVERT: E 183 MET cc_start: 0.7507 (mmm) cc_final: 0.7258 (mmm) REVERT: E 191 ARG cc_start: 0.4482 (mtt180) cc_final: 0.2414 (mmt90) REVERT: E 193 GLU cc_start: 0.7195 (OUTLIER) cc_final: 0.6600 (mp0) REVERT: E 198 TYR cc_start: 0.8478 (m-80) cc_final: 0.8082 (m-80) REVERT: E 201 LYS cc_start: 0.8614 (mtpp) cc_final: 0.8312 (mtpp) REVERT: E 213 GLN cc_start: 0.8208 (tm-30) cc_final: 0.7587 (tm-30) REVERT: E 214 TRP cc_start: 0.8560 (p90) cc_final: 0.7831 (p90) REVERT: E 247 GLU cc_start: 0.7319 (mp0) cc_final: 0.6948 (mp0) REVERT: E 253 HIS cc_start: 0.8549 (m90) cc_final: 0.8321 (m-70) REVERT: E 259 ASP cc_start: 0.6907 (m-30) cc_final: 0.6435 (m-30) REVERT: E 285 LEU cc_start: 0.7984 (mt) cc_final: 0.7715 (mt) REVERT: E 314 ARG cc_start: 0.5438 (mtp180) cc_final: 0.2530 (tpt90) REVERT: E 321 ASN cc_start: 0.7943 (p0) cc_final: 0.7602 (p0) REVERT: E 346 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7215 (mp0) REVERT: E 380 PHE cc_start: 0.7953 (p90) cc_final: 0.6829 (p90) REVERT: E 387 LYS cc_start: 0.8555 (ttpt) cc_final: 0.8256 (ttpt) REVERT: E 389 THR cc_start: 0.8470 (p) cc_final: 0.8110 (t) REVERT: E 396 GLU cc_start: 0.7451 (tt0) cc_final: 0.7161 (tt0) REVERT: E 411 GLU cc_start: 0.7925 (mp0) cc_final: 0.7661 (mp0) REVERT: E 413 ASP cc_start: 0.6199 (t0) cc_final: 0.5647 (t0) REVERT: E 451 TYR cc_start: 0.3631 (OUTLIER) cc_final: 0.2504 (t80) REVERT: E 473 GLU cc_start: 0.7452 (mm-30) cc_final: 0.6974 (mm-30) REVERT: E 501 LYS cc_start: 0.8071 (tttt) cc_final: 0.7752 (ttpp) REVERT: E 505 ASN cc_start: 0.8461 (m-40) cc_final: 0.7826 (m-40) REVERT: E 510 TYR cc_start: 0.8634 (t80) cc_final: 0.8391 (t80) REVERT: E 524 TYR cc_start: 0.8393 (p90) cc_final: 0.7286 (p90) REVERT: E 538 LYS cc_start: 0.8229 (ttmm) cc_final: 0.7941 (ttmm) REVERT: E 546 ASN cc_start: 0.8607 (p0) cc_final: 0.8335 (p0) REVERT: E 575 LYS cc_start: 0.8396 (mmtm) cc_final: 0.8133 (mmtm) REVERT: E 581 ARG cc_start: 0.8446 (ttm170) cc_final: 0.7923 (ptp90) REVERT: E 582 LYS cc_start: 0.3547 (tttt) cc_final: 0.2475 (ttmt) REVERT: F 52 LYS cc_start: 0.8622 (ttpp) cc_final: 0.8042 (ttpp) REVERT: F 54 LEU cc_start: 0.8374 (mm) cc_final: 0.8136 (mt) REVERT: F 81 ARG cc_start: 0.5932 (ptp-170) cc_final: 0.4342 (ptp-170) REVERT: F 92 VAL cc_start: 0.8978 (OUTLIER) cc_final: 0.8713 (p) REVERT: F 95 ASN cc_start: 0.7565 (m-40) cc_final: 0.7170 (m-40) REVERT: F 109 TRP cc_start: 0.8617 (m100) cc_final: 0.8308 (m100) REVERT: F 127 GLN cc_start: 0.8161 (tp40) cc_final: 0.7772 (tp-100) REVERT: F 129 ILE cc_start: 0.9063 (mt) cc_final: 0.8641 (mt) REVERT: F 133 MET cc_start: 0.7554 (mpp) cc_final: 0.7299 (mpp) REVERT: F 145 ILE cc_start: 0.8765 (mt) cc_final: 0.8458 (mt) REVERT: F 147 ASN cc_start: 0.8285 (m-40) cc_final: 0.7990 (m-40) REVERT: F 166 ASN cc_start: 0.8470 (t0) cc_final: 0.8072 (t0) REVERT: F 173 LEU cc_start: 0.8610 (tp) cc_final: 0.8401 (tp) REVERT: F 186 THR cc_start: 0.8501 (p) cc_final: 0.8286 (p) REVERT: F 201 LYS cc_start: 0.8262 (mtpt) cc_final: 0.7999 (mtpt) REVERT: F 213 GLN cc_start: 0.8333 (tm-30) cc_final: 0.7548 (tm-30) REVERT: F 230 THR cc_start: 0.8453 (OUTLIER) cc_final: 0.7998 (p) REVERT: F 236 THR cc_start: 0.8575 (p) cc_final: 0.7905 (m) REVERT: F 237 ASP cc_start: 0.7211 (t0) cc_final: 0.6645 (t0) REVERT: F 254 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8171 (mm) REVERT: F 265 THR cc_start: 0.8170 (m) cc_final: 0.7782 (p) REVERT: F 271 LYS cc_start: 0.8225 (mtpp) cc_final: 0.8010 (mtpp) REVERT: F 308 VAL cc_start: 0.8607 (m) cc_final: 0.8297 (p) REVERT: F 323 ASN cc_start: 0.8325 (m-40) cc_final: 0.8051 (m-40) REVERT: F 327 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7397 (mt-10) REVERT: F 338 TYR cc_start: 0.8689 (p90) cc_final: 0.8481 (p90) REVERT: F 350 GLN cc_start: 0.8133 (mt0) cc_final: 0.7314 (mt0) REVERT: F 380 PHE cc_start: 0.8109 (p90) cc_final: 0.7582 (p90) REVERT: F 393 GLU cc_start: 0.8020 (pt0) cc_final: 0.7770 (pt0) REVERT: F 396 GLU cc_start: 0.7499 (tt0) cc_final: 0.7173 (tt0) REVERT: F 403 HIS cc_start: 0.8195 (m-70) cc_final: 0.7764 (m-70) REVERT: F 411 GLU cc_start: 0.7808 (mp0) cc_final: 0.7430 (mp0) REVERT: F 413 ASP cc_start: 0.7073 (m-30) cc_final: 0.6563 (m-30) REVERT: F 448 PHE cc_start: 0.7931 (t80) cc_final: 0.7330 (t80) REVERT: F 451 TYR cc_start: 0.8782 (t80) cc_final: 0.8442 (t80) REVERT: F 470 TRP cc_start: 0.8177 (p90) cc_final: 0.7816 (p90) REVERT: F 501 LYS cc_start: 0.8210 (ttpt) cc_final: 0.7893 (ttpp) REVERT: F 520 ARG cc_start: 0.7981 (mtm-85) cc_final: 0.7775 (mtm-85) REVERT: F 524 TYR cc_start: 0.8690 (p90) cc_final: 0.8261 (p90) REVERT: F 536 LYS cc_start: 0.7868 (mtpp) cc_final: 0.7390 (mtpp) REVERT: F 538 LYS cc_start: 0.8474 (OUTLIER) cc_final: 0.8149 (mtpp) REVERT: F 550 GLN cc_start: 0.7853 (OUTLIER) cc_final: 0.7345 (mm-40) REVERT: F 554 ASN cc_start: 0.8009 (p0) cc_final: 0.7644 (p0) REVERT: F 562 VAL cc_start: 0.8438 (m) cc_final: 0.8188 (p) REVERT: F 569 MET cc_start: 0.6980 (mmm) cc_final: 0.6681 (tmm) REVERT: F 582 LYS cc_start: 0.8725 (ptmt) cc_final: 0.8373 (ptmt) REVERT: F 583 LEU cc_start: 0.8995 (tt) cc_final: 0.8740 (tp) REVERT: C 45 PHE cc_start: 0.8338 (t80) cc_final: 0.7983 (t80) REVERT: C 46 ASN cc_start: 0.8082 (t0) cc_final: 0.7877 (t0) REVERT: C 48 GLN cc_start: 0.7951 (mt0) cc_final: 0.7720 (mt0) REVERT: C 60 GLU cc_start: 0.7502 (tt0) cc_final: 0.7056 (tt0) REVERT: C 67 ARG cc_start: 0.7897 (mmt-90) cc_final: 0.7392 (mmt90) REVERT: C 75 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7478 (mt-10) REVERT: C 95 ASN cc_start: 0.8081 (m-40) cc_final: 0.7463 (m-40) REVERT: C 113 ASP cc_start: 0.7411 (t0) cc_final: 0.6968 (t0) REVERT: C 141 PHE cc_start: 0.8423 (t80) cc_final: 0.8164 (t80) REVERT: C 142 GLU cc_start: 0.7227 (mt-10) cc_final: 0.6769 (mp0) REVERT: C 143 GLN cc_start: 0.7895 (mt0) cc_final: 0.7547 (mt0) REVERT: C 144 GLU cc_start: 0.7491 (mt-10) cc_final: 0.6825 (mt-10) REVERT: C 151 LYS cc_start: 0.8258 (mtpm) cc_final: 0.7723 (mtpm) REVERT: C 154 SER cc_start: 0.8468 (t) cc_final: 0.8115 (p) REVERT: C 165 TYR cc_start: 0.8383 (m-10) cc_final: 0.8099 (m-10) REVERT: C 174 MET cc_start: 0.7317 (mtp) cc_final: 0.6941 (mtp) REVERT: C 183 MET cc_start: 0.7728 (mmm) cc_final: 0.7408 (mmm) REVERT: C 190 MET cc_start: 0.7782 (tpp) cc_final: 0.7188 (tpp) REVERT: C 201 LYS cc_start: 0.8494 (mtpt) cc_final: 0.8084 (mtpt) REVERT: C 215 ASP cc_start: 0.6823 (m-30) cc_final: 0.6319 (m-30) REVERT: C 222 HIS cc_start: 0.4246 (OUTLIER) cc_final: 0.2596 (p-80) REVERT: C 237 ASP cc_start: 0.7307 (t0) cc_final: 0.6917 (t0) REVERT: C 255 LEU cc_start: 0.8129 (OUTLIER) cc_final: 0.7850 (mp) REVERT: C 380 PHE cc_start: 0.8181 (p90) cc_final: 0.6991 (p90) REVERT: C 393 GLU cc_start: 0.7172 (pt0) cc_final: 0.6920 (pt0) REVERT: C 488 PHE cc_start: 0.8344 (m-80) cc_final: 0.7883 (m-80) REVERT: C 501 LYS cc_start: 0.8656 (ttpt) cc_final: 0.8149 (ttpt) REVERT: C 558 GLN cc_start: 0.8253 (pt0) cc_final: 0.7871 (pm20) REVERT: D 49 THR cc_start: 0.7880 (p) cc_final: 0.7266 (p) REVERT: D 52 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8293 (ttmm) REVERT: D 55 GLU cc_start: 0.7447 (tt0) cc_final: 0.7233 (tt0) REVERT: D 60 GLU cc_start: 0.7330 (tt0) cc_final: 0.6950 (tt0) REVERT: D 62 THR cc_start: 0.7424 (OUTLIER) cc_final: 0.7025 (t) REVERT: D 75 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7169 (mt-10) REVERT: D 89 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8306 (ttmt) REVERT: D 129 ILE cc_start: 0.8527 (mt) cc_final: 0.8070 (mt) REVERT: D 133 MET cc_start: 0.7257 (mmt) cc_final: 0.6950 (mmt) REVERT: D 142 GLU cc_start: 0.7718 (pt0) cc_final: 0.7347 (pt0) REVERT: D 144 GLU cc_start: 0.7221 (pm20) cc_final: 0.6522 (pm20) REVERT: D 163 LYS cc_start: 0.8192 (mttt) cc_final: 0.7987 (mttt) REVERT: D 166 ASN cc_start: 0.7535 (m-40) cc_final: 0.7210 (m-40) REVERT: D 180 ASN cc_start: 0.7928 (t0) cc_final: 0.7484 (t0) REVERT: D 193 GLU cc_start: 0.6930 (tp30) cc_final: 0.6321 (tp30) REVERT: D 210 TYR cc_start: 0.8173 (p90) cc_final: 0.7835 (p90) REVERT: D 241 VAL cc_start: 0.7973 (t) cc_final: 0.7726 (p) REVERT: D 242 GLN cc_start: 0.8059 (tt0) cc_final: 0.7529 (tt0) REVERT: D 259 ASP cc_start: 0.6512 (m-30) cc_final: 0.6009 (m-30) REVERT: D 269 ASP cc_start: 0.7127 (p0) cc_final: 0.6805 (p0) REVERT: D 271 LYS cc_start: 0.8171 (mtpp) cc_final: 0.7943 (mtpp) REVERT: D 354 LYS cc_start: 0.8298 (tptm) cc_final: 0.7923 (tptm) REVERT: D 380 PHE cc_start: 0.7868 (p90) cc_final: 0.7287 (p90) REVERT: D 387 LYS cc_start: 0.8574 (ttmt) cc_final: 0.8322 (ttmt) REVERT: D 396 GLU cc_start: 0.7543 (tt0) cc_final: 0.6904 (tt0) REVERT: D 497 GLN cc_start: 0.8767 (mp10) cc_final: 0.8476 (mp10) REVERT: D 511 ASP cc_start: 0.7836 (m-30) cc_final: 0.7621 (m-30) REVERT: D 532 LYS cc_start: 0.8238 (tttt) cc_final: 0.8031 (tttt) REVERT: D 535 PHE cc_start: 0.8545 (m-80) cc_final: 0.8191 (m-10) REVERT: D 536 LYS cc_start: 0.8042 (ttpp) cc_final: 0.7590 (ttpp) REVERT: D 550 GLN cc_start: 0.7565 (mm-40) cc_final: 0.7274 (mm-40) REVERT: D 565 ASN cc_start: 0.7969 (p0) cc_final: 0.7735 (p0) REVERT: D 569 MET cc_start: 0.7040 (mmm) cc_final: 0.6681 (mmm) REVERT: D 570 LYS cc_start: 0.8330 (ptpt) cc_final: 0.7849 (ptpt) REVERT: I 48 GLN cc_start: 0.8058 (mt0) cc_final: 0.7837 (mt0) REVERT: I 60 GLU cc_start: 0.7662 (tt0) cc_final: 0.7398 (tt0) REVERT: I 89 LYS cc_start: 0.8452 (tppt) cc_final: 0.8078 (tppt) REVERT: I 115 ASN cc_start: 0.8274 (t0) cc_final: 0.7897 (t0) REVERT: I 126 TRP cc_start: 0.8511 (t-100) cc_final: 0.8062 (t-100) REVERT: I 132 THR cc_start: 0.7760 (p) cc_final: 0.6731 (p) REVERT: I 135 GLU cc_start: 0.7052 (mp0) cc_final: 0.6810 (mp0) REVERT: I 144 GLU cc_start: 0.7804 (pt0) cc_final: 0.7433 (pt0) REVERT: I 146 PHE cc_start: 0.8208 (p90) cc_final: 0.7764 (p90) REVERT: I 147 ASN cc_start: 0.8310 (m-40) cc_final: 0.7993 (m-40) REVERT: I 150 LEU cc_start: 0.8299 (mp) cc_final: 0.8092 (mp) REVERT: I 165 TYR cc_start: 0.8395 (m-80) cc_final: 0.8133 (m-10) REVERT: I 177 LEU cc_start: 0.8495 (tp) cc_final: 0.8159 (tp) REVERT: I 185 PHE cc_start: 0.8151 (t80) cc_final: 0.7677 (t80) REVERT: I 192 SER cc_start: 0.8155 (t) cc_final: 0.7915 (m) REVERT: I 198 TYR cc_start: 0.8044 (m-80) cc_final: 0.7694 (m-80) REVERT: I 201 LYS cc_start: 0.8679 (mtpt) cc_final: 0.8331 (mtpt) REVERT: I 209 ARG cc_start: 0.3099 (mtt180) cc_final: 0.2359 (ptm160) REVERT: I 211 TYR cc_start: 0.4950 (m-10) cc_final: 0.4348 (m-10) REVERT: I 283 ARG cc_start: 0.7860 (tpp80) cc_final: 0.7531 (tpp80) REVERT: I 310 GLN cc_start: 0.8104 (mt0) cc_final: 0.7529 (mt0) REVERT: I 319 MET cc_start: 0.7174 (mtp) cc_final: 0.6788 (mtp) REVERT: I 327 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7389 (mm-30) REVERT: I 338 TYR cc_start: 0.8408 (p90) cc_final: 0.8176 (p90) REVERT: I 377 ARG cc_start: 0.8452 (ttt90) cc_final: 0.7998 (ttt90) REVERT: I 380 PHE cc_start: 0.7413 (p90) cc_final: 0.6312 (p90) REVERT: I 396 GLU cc_start: 0.7374 (tt0) cc_final: 0.6869 (tt0) REVERT: I 414 TRP cc_start: 0.8326 (p-90) cc_final: 0.6926 (p-90) REVERT: I 415 ILE cc_start: 0.8355 (mt) cc_final: 0.7717 (mt) REVERT: I 416 GLN cc_start: 0.7757 (pt0) cc_final: 0.7523 (pt0) REVERT: I 420 PHE cc_start: 0.8279 (t80) cc_final: 0.8041 (t80) REVERT: I 427 ASP cc_start: 0.8002 (t0) cc_final: 0.7602 (t0) REVERT: I 434 ASP cc_start: 0.8018 (m-30) cc_final: 0.7517 (m-30) REVERT: I 436 ILE cc_start: 0.8558 (mm) cc_final: 0.8321 (mm) REVERT: I 451 TYR cc_start: 0.8428 (t80) cc_final: 0.8012 (t80) REVERT: I 463 VAL cc_start: 0.8576 (OUTLIER) cc_final: 0.8257 (m) REVERT: I 472 LYS cc_start: 0.8155 (tttt) cc_final: 0.7825 (tttt) REVERT: I 479 LYS cc_start: 0.8501 (mttm) cc_final: 0.8087 (mttm) REVERT: I 501 LYS cc_start: 0.8054 (ttpp) cc_final: 0.7731 (ttpp) REVERT: I 524 TYR cc_start: 0.7751 (p90) cc_final: 0.7367 (p90) REVERT: I 529 TRP cc_start: 0.8201 (t60) cc_final: 0.7966 (t60) REVERT: I 532 LYS cc_start: 0.8072 (ttmm) cc_final: 0.7662 (ttmm) REVERT: I 549 GLN cc_start: 0.7987 (tt0) cc_final: 0.6757 (tt0) REVERT: I 554 ASN cc_start: 0.7940 (p0) cc_final: 0.7506 (p0) REVERT: I 559 PHE cc_start: 0.8726 (m-80) cc_final: 0.8434 (m-10) REVERT: I 574 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7324 (mm-30) REVERT: I 581 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.8161 (ttp80) REVERT: I 582 LYS cc_start: 0.8273 (pttm) cc_final: 0.7984 (pttm) REVERT: B 52 LYS cc_start: 0.8373 (ttmm) cc_final: 0.7986 (ttmm) REVERT: B 92 VAL cc_start: 0.8361 (t) cc_final: 0.8071 (p) REVERT: B 113 ASP cc_start: 0.7404 (t0) cc_final: 0.6969 (t0) REVERT: B 125 ASP cc_start: 0.7618 (m-30) cc_final: 0.7147 (m-30) REVERT: B 127 GLN cc_start: 0.7042 (tt0) cc_final: 0.6632 (tt0) REVERT: B 131 ASN cc_start: 0.7785 (m-40) cc_final: 0.7376 (m110) REVERT: B 132 THR cc_start: 0.7939 (OUTLIER) cc_final: 0.7123 (t) REVERT: B 142 GLU cc_start: 0.7784 (pt0) cc_final: 0.7339 (pt0) REVERT: B 144 GLU cc_start: 0.7467 (pm20) cc_final: 0.6864 (pm20) REVERT: B 145 ILE cc_start: 0.8837 (mm) cc_final: 0.8540 (mm) REVERT: B 163 LYS cc_start: 0.8659 (mttt) cc_final: 0.8218 (mttt) REVERT: B 178 ASP cc_start: 0.6446 (t0) cc_final: 0.5923 (t0) REVERT: B 201 LYS cc_start: 0.8588 (mtpt) cc_final: 0.8180 (mtpt) REVERT: B 210 TYR cc_start: 0.8358 (p90) cc_final: 0.7580 (p90) REVERT: B 211 TYR cc_start: 0.7791 (m-80) cc_final: 0.7308 (m-80) REVERT: B 213 GLN cc_start: 0.8110 (tm-30) cc_final: 0.6940 (tm-30) REVERT: B 215 ASP cc_start: 0.6979 (m-30) cc_final: 0.6691 (m-30) REVERT: B 237 ASP cc_start: 0.8627 (t0) cc_final: 0.8185 (t0) REVERT: B 239 ASP cc_start: 0.7602 (m-30) cc_final: 0.7000 (m-30) REVERT: B 319 MET cc_start: 0.3220 (mmt) cc_final: 0.2946 (mmt) REVERT: B 349 THR cc_start: 0.7883 (p) cc_final: 0.7344 (p) REVERT: B 350 GLN cc_start: 0.8055 (mm-40) cc_final: 0.7466 (mm-40) REVERT: B 353 PHE cc_start: 0.8024 (p90) cc_final: 0.7677 (p90) REVERT: B 387 LYS cc_start: 0.8444 (ttpt) cc_final: 0.7862 (ttmm) REVERT: B 397 ARG cc_start: 0.8616 (ptp90) cc_final: 0.8297 (ptp-110) REVERT: B 404 GLN cc_start: 0.7250 (pp30) cc_final: 0.6582 (pp30) REVERT: B 408 ARG cc_start: 0.7499 (mmt90) cc_final: 0.5485 (tpt170) REVERT: B 411 GLU cc_start: 0.7787 (mp0) cc_final: 0.7356 (mp0) REVERT: B 417 ASN cc_start: 0.7843 (t0) cc_final: 0.7374 (t0) REVERT: B 439 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.8164 (mttt) REVERT: B 468 GLN cc_start: 0.7491 (mm110) cc_final: 0.7287 (mm-40) REVERT: B 481 ARG cc_start: 0.8617 (mmm-85) cc_final: 0.8291 (mmm-85) REVERT: B 510 TYR cc_start: 0.8065 (t80) cc_final: 0.7465 (t80) REVERT: B 524 TYR cc_start: 0.8540 (p90) cc_final: 0.8201 (p90) REVERT: B 530 LYS cc_start: 0.8488 (ptmt) cc_final: 0.7684 (ptmt) REVERT: B 532 LYS cc_start: 0.8276 (mtmt) cc_final: 0.7769 (mtpp) REVERT: B 538 LYS cc_start: 0.8638 (tttp) cc_final: 0.8397 (tttp) REVERT: B 550 GLN cc_start: 0.8442 (mm-40) cc_final: 0.7916 (mm-40) REVERT: B 570 LYS cc_start: 0.7630 (ptpt) cc_final: 0.7074 (ptpt) REVERT: B 574 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6625 (mm-30) outliers start: 138 outliers final: 91 residues processed: 1682 average time/residue: 0.5225 time to fit residues: 1389.9328 Evaluate side-chains 1721 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 1609 time to evaluate : 3.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL 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 249 SER 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 436 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 A residue 48 GLN Chi-restraints excluded: chain A residue 61 ILE Chi-restraints excluded: chain A residue 133 MET Chi-restraints excluded: chain A residue 144 GLU 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 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 354 LYS Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 193 GLU Chi-restraints excluded: chain E residue 206 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 276 THR 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 420 PHE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 497 GLN Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 83 VAL Chi-restraints excluded: chain F residue 92 VAL Chi-restraints excluded: chain F residue 96 MET 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 254 LEU 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 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 479 LYS Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 222 HIS Chi-restraints excluded: chain C residue 255 LEU Chi-restraints excluded: chain C residue 260 GLU Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 383 GLN 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 89 LYS Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 179 SER Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 260 GLU 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 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 195 LEU 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 473 GLU Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 581 ARG 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 244 TYR Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 260 GLU 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 425 THR Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 518 MET 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: 5.9990 chunk 227 optimal weight: 6.9990 chunk 5 optimal weight: 0.8980 chunk 297 optimal weight: 9.9990 chunk 165 optimal weight: 10.0000 chunk 341 optimal weight: 5.9990 chunk 276 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 204 optimal weight: 8.9990 chunk 359 optimal weight: 20.0000 chunk 100 optimal weight: 2.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 143 GLN ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 404 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 446 ASN ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 127 GLN A 180 ASN ** 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 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 296 GLN E 416 GLN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 47 ASN C 560 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 HIS I 104 GLN I 492 ASN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 383 GLN B 416 GLN B 468 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7275 moved from start: 0.2779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.075 33700 Z= 0.376 Angle : 0.621 8.298 46093 Z= 0.319 Chirality : 0.046 0.234 5018 Planarity : 0.005 0.069 6057 Dihedral : 5.819 58.912 4486 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 4.76 % Allowed : 19.93 % Favored : 75.32 % 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: -0.19 (0.42), residues: 129 sheet: -0.47 (0.16), residues: 969 loop : -0.50 (0.11), residues: 2813 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP E 279 HIS 0.006 0.001 HIS B 102 PHE 0.034 0.002 PHE D 353 TYR 0.050 0.002 TYR I 464 ARG 0.008 0.001 ARG F 283 *********************** 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 1821 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1655 time to evaluate : 3.520 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 51 PHE cc_start: 0.7868 (m-80) cc_final: 0.7651 (m-80) REVERT: G 60 GLU cc_start: 0.7638 (tt0) cc_final: 0.7185 (tt0) REVERT: G 71 LEU cc_start: 0.8259 (tp) cc_final: 0.8048 (tp) REVERT: G 79 TYR cc_start: 0.8720 (m-80) cc_final: 0.7981 (m-10) REVERT: G 87 MET cc_start: 0.7869 (tpp) cc_final: 0.7594 (tpp) REVERT: G 95 ASN cc_start: 0.7913 (m-40) cc_final: 0.7355 (m110) REVERT: G 100 ASP cc_start: 0.7100 (m-30) cc_final: 0.6611 (m-30) REVERT: G 112 VAL cc_start: 0.8252 (OUTLIER) cc_final: 0.8028 (t) REVERT: G 120 TRP cc_start: 0.8413 (m100) cc_final: 0.7774 (m100) REVERT: G 125 ASP cc_start: 0.7583 (m-30) cc_final: 0.7236 (m-30) REVERT: G 142 GLU cc_start: 0.8063 (pt0) cc_final: 0.7613 (pt0) REVERT: G 143 GLN cc_start: 0.8100 (mt0) cc_final: 0.7739 (mt0) REVERT: G 144 GLU cc_start: 0.7357 (pm20) cc_final: 0.7013 (pm20) REVERT: G 150 LEU cc_start: 0.8519 (mp) cc_final: 0.8290 (mp) REVERT: G 174 MET cc_start: 0.7604 (mtp) cc_final: 0.7061 (mtp) REVERT: G 207 PRO cc_start: 0.8787 (Cg_exo) cc_final: 0.8474 (Cg_endo) REVERT: G 223 THR cc_start: 0.9290 (OUTLIER) cc_final: 0.8899 (p) REVERT: G 237 ASP cc_start: 0.7783 (t0) cc_final: 0.7423 (t0) REVERT: G 247 GLU cc_start: 0.7672 (mp0) cc_final: 0.7454 (mp0) REVERT: G 259 ASP cc_start: 0.6855 (m-30) cc_final: 0.6523 (m-30) REVERT: G 297 SER cc_start: 0.8008 (p) cc_final: 0.7772 (p) REVERT: G 303 PHE cc_start: 0.8749 (m-80) cc_final: 0.8403 (m-80) REVERT: G 311 ASP cc_start: 0.7728 (p0) cc_final: 0.7417 (p0) REVERT: G 335 GLU cc_start: 0.7135 (tt0) cc_final: 0.6532 (tt0) REVERT: G 350 GLN cc_start: 0.8005 (mt0) cc_final: 0.7256 (mt0) REVERT: G 380 PHE cc_start: 0.7801 (p90) cc_final: 0.7333 (p90) REVERT: G 382 ARG cc_start: 0.6024 (mtp180) cc_final: 0.5439 (mtp180) REVERT: G 383 GLN cc_start: 0.7837 (mt0) cc_final: 0.7463 (tt0) REVERT: G 396 GLU cc_start: 0.7614 (tt0) cc_final: 0.7281 (tt0) REVERT: G 417 ASN cc_start: 0.8366 (t0) cc_final: 0.8088 (t0) REVERT: G 429 VAL cc_start: 0.8751 (t) cc_final: 0.8525 (p) REVERT: G 476 THR cc_start: 0.8571 (p) cc_final: 0.8269 (t) REVERT: G 501 LYS cc_start: 0.8268 (tttt) cc_final: 0.7287 (ttpp) REVERT: G 530 LYS cc_start: 0.8176 (tmmt) cc_final: 0.7348 (ttmt) REVERT: G 538 LYS cc_start: 0.8100 (tttp) cc_final: 0.7697 (tttp) REVERT: G 551 MET cc_start: 0.6842 (tmt) cc_final: 0.6573 (tmt) REVERT: G 569 MET cc_start: 0.7380 (tmm) cc_final: 0.7112 (tmm) REVERT: G 570 LYS cc_start: 0.8244 (ptpt) cc_final: 0.7788 (ptpt) REVERT: G 575 LYS cc_start: 0.7967 (mmtm) cc_final: 0.7377 (mmtm) REVERT: G 577 GLN cc_start: 0.8014 (mt0) cc_final: 0.7588 (mt0) REVERT: G 582 LYS cc_start: 0.8610 (pmtt) cc_final: 0.8211 (pmtt) REVERT: A 47 ASN cc_start: 0.8060 (OUTLIER) cc_final: 0.7735 (t0) REVERT: A 52 LYS cc_start: 0.8136 (ttmm) cc_final: 0.7728 (ttmm) REVERT: A 87 MET cc_start: 0.7921 (tpt) cc_final: 0.7710 (tpt) REVERT: A 101 ILE cc_start: 0.8204 (mt) cc_final: 0.7890 (mt) REVERT: A 113 ASP cc_start: 0.7034 (t0) cc_final: 0.6779 (t0) REVERT: A 131 ASN cc_start: 0.7870 (m-40) cc_final: 0.7615 (t0) REVERT: A 135 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7249 (mt-10) REVERT: A 147 ASN cc_start: 0.8517 (t0) cc_final: 0.8086 (t0) REVERT: A 150 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8068 (mp) REVERT: A 151 LYS cc_start: 0.8062 (mtmm) cc_final: 0.7656 (mtmm) REVERT: A 183 MET cc_start: 0.7784 (mmm) cc_final: 0.7496 (mmm) REVERT: A 201 LYS cc_start: 0.8439 (mtpp) cc_final: 0.8016 (mtpp) REVERT: A 216 ARG cc_start: 0.7730 (tpt-90) cc_final: 0.7283 (tpt-90) REVERT: A 234 HIS cc_start: 0.7968 (m170) cc_final: 0.7587 (m170) REVERT: A 237 ASP cc_start: 0.8233 (t0) cc_final: 0.7805 (t0) REVERT: A 247 GLU cc_start: 0.7772 (mp0) cc_final: 0.7415 (mp0) REVERT: A 256 ARG cc_start: 0.7901 (OUTLIER) cc_final: 0.7436 (tpp80) REVERT: A 312 LYS cc_start: 0.8715 (mmtm) cc_final: 0.8339 (mmmm) REVERT: A 313 ARG cc_start: 0.8417 (mtt90) cc_final: 0.7879 (mtt90) REVERT: A 319 MET cc_start: 0.7863 (mtp) cc_final: 0.7225 (mtp) REVERT: A 335 GLU cc_start: 0.7361 (tt0) cc_final: 0.6827 (tt0) REVERT: A 345 PHE cc_start: 0.8217 (m-80) cc_final: 0.7626 (m-80) REVERT: A 346 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6150 (mt-10) REVERT: A 350 GLN cc_start: 0.8339 (mt0) cc_final: 0.7925 (mt0) REVERT: A 353 PHE cc_start: 0.8290 (p90) cc_final: 0.7850 (p90) REVERT: A 384 HIS cc_start: 0.8163 (m90) cc_final: 0.7878 (m-70) REVERT: A 397 ARG cc_start: 0.8239 (mtm-85) cc_final: 0.7892 (mtt90) REVERT: A 400 TYR cc_start: 0.8351 (t80) cc_final: 0.7824 (t80) REVERT: A 404 GLN cc_start: 0.7710 (pt0) cc_final: 0.7101 (tt0) REVERT: A 427 ASP cc_start: 0.7808 (p0) cc_final: 0.7250 (p0) REVERT: A 430 LEU cc_start: 0.8517 (tp) cc_final: 0.8224 (tp) REVERT: A 433 THR cc_start: 0.8492 (p) cc_final: 0.7989 (t) REVERT: A 434 ASP cc_start: 0.7649 (m-30) cc_final: 0.7446 (m-30) REVERT: A 439 LYS cc_start: 0.8622 (mmtp) cc_final: 0.8173 (UNCLASSIFIED) REVERT: A 448 PHE cc_start: 0.8168 (t80) cc_final: 0.7782 (t80) REVERT: A 473 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6650 (mm-30) REVERT: A 492 ASN cc_start: 0.8508 (m110) cc_final: 0.8211 (m-40) REVERT: A 510 TYR cc_start: 0.8093 (t80) cc_final: 0.7829 (t80) REVERT: A 519 SER cc_start: 0.8736 (t) cc_final: 0.8228 (p) REVERT: A 520 ARG cc_start: 0.7878 (mpp80) cc_final: 0.7278 (mpp80) REVERT: A 538 LYS cc_start: 0.8413 (ttmm) cc_final: 0.8011 (ttmm) REVERT: A 575 LYS cc_start: 0.8082 (mmtm) cc_final: 0.7582 (mmtm) REVERT: E 48 GLN cc_start: 0.8170 (mt0) cc_final: 0.7611 (mm-40) REVERT: E 52 LYS cc_start: 0.8413 (ttmm) cc_final: 0.8151 (ttmm) REVERT: E 68 LEU cc_start: 0.8408 (tp) cc_final: 0.8180 (tp) REVERT: E 73 MET cc_start: 0.7637 (ptt) cc_final: 0.7299 (ptt) REVERT: E 75 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7376 (mm-30) REVERT: E 92 VAL cc_start: 0.8802 (t) cc_final: 0.8517 (p) REVERT: E 100 ASP cc_start: 0.7205 (t0) cc_final: 0.6632 (t0) REVERT: E 129 ILE cc_start: 0.8874 (mt) cc_final: 0.8558 (mt) REVERT: E 131 ASN cc_start: 0.8154 (m-40) cc_final: 0.7748 (m-40) REVERT: E 142 GLU cc_start: 0.7619 (pt0) cc_final: 0.7168 (pt0) REVERT: E 178 ASP cc_start: 0.6853 (t0) cc_final: 0.6346 (t70) REVERT: E 191 ARG cc_start: 0.4503 (mtt180) cc_final: 0.2318 (mmt90) REVERT: E 193 GLU cc_start: 0.7124 (OUTLIER) cc_final: 0.6532 (mp0) REVERT: E 198 TYR cc_start: 0.8444 (m-80) cc_final: 0.8008 (m-80) REVERT: E 201 LYS cc_start: 0.8665 (mtpp) cc_final: 0.8448 (mtpp) REVERT: E 213 GLN cc_start: 0.8207 (tm-30) cc_final: 0.7566 (tm-30) REVERT: E 214 TRP cc_start: 0.8586 (p90) cc_final: 0.7857 (p90) REVERT: E 247 GLU cc_start: 0.7353 (mp0) cc_final: 0.7057 (mp0) REVERT: E 253 HIS cc_start: 0.8545 (m90) cc_final: 0.8320 (m-70) REVERT: E 259 ASP cc_start: 0.6951 (m-30) cc_final: 0.6488 (m-30) REVERT: E 285 LEU cc_start: 0.7985 (mt) cc_final: 0.7748 (mt) REVERT: E 314 ARG cc_start: 0.5829 (mtp180) cc_final: 0.2761 (tpt90) REVERT: E 321 ASN cc_start: 0.7908 (p0) cc_final: 0.7603 (p0) REVERT: E 346 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.7215 (mp0) REVERT: E 380 PHE cc_start: 0.7926 (p90) cc_final: 0.6926 (p90) REVERT: E 387 LYS cc_start: 0.8550 (ttpt) cc_final: 0.8262 (ttpt) REVERT: E 389 THR cc_start: 0.8484 (p) cc_final: 0.8120 (t) REVERT: E 396 GLU cc_start: 0.7406 (tt0) cc_final: 0.7120 (tt0) REVERT: E 408 ARG cc_start: 0.7611 (tpp80) cc_final: 0.6960 (mpp80) REVERT: E 411 GLU cc_start: 0.8006 (mp0) cc_final: 0.7719 (mp0) REVERT: E 413 ASP cc_start: 0.6265 (t0) cc_final: 0.5675 (t0) REVERT: E 416 GLN cc_start: 0.8363 (pt0) cc_final: 0.8129 (pt0) REVERT: E 451 TYR cc_start: 0.3476 (OUTLIER) cc_final: 0.2287 (t80) REVERT: E 473 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7015 (mm-30) REVERT: E 501 LYS cc_start: 0.8129 (tttt) cc_final: 0.7691 (tttp) REVERT: E 505 ASN cc_start: 0.8500 (m-40) cc_final: 0.8179 (m-40) REVERT: E 510 TYR cc_start: 0.8671 (t80) cc_final: 0.8458 (t80) REVERT: E 524 TYR cc_start: 0.8376 (p90) cc_final: 0.7164 (p90) REVERT: E 538 LYS cc_start: 0.8225 (ttmm) cc_final: 0.8019 (ttmm) REVERT: E 544 THR cc_start: 0.7732 (p) cc_final: 0.7507 (p) REVERT: E 546 ASN cc_start: 0.8591 (p0) cc_final: 0.8111 (p0) REVERT: E 575 LYS cc_start: 0.8428 (mmtm) cc_final: 0.8183 (mmtm) REVERT: E 582 LYS cc_start: 0.3604 (tttt) cc_final: 0.2503 (tttt) REVERT: F 52 LYS cc_start: 0.8611 (ttpp) cc_final: 0.8052 (ttpp) REVERT: F 54 LEU cc_start: 0.8384 (mm) cc_final: 0.8095 (mt) REVERT: F 81 ARG cc_start: 0.5669 (ptp-170) cc_final: 0.3978 (ptp-170) REVERT: F 92 VAL cc_start: 0.8991 (OUTLIER) cc_final: 0.8726 (p) REVERT: F 95 ASN cc_start: 0.7555 (m-40) cc_final: 0.7161 (m-40) REVERT: F 109 TRP cc_start: 0.8619 (m100) cc_final: 0.8340 (m100) REVERT: F 127 GLN cc_start: 0.8190 (tp40) cc_final: 0.7804 (tp-100) REVERT: F 129 ILE cc_start: 0.9054 (mt) cc_final: 0.8659 (mt) REVERT: F 133 MET cc_start: 0.7570 (mpp) cc_final: 0.7268 (mpp) REVERT: F 145 ILE cc_start: 0.8786 (mt) cc_final: 0.8470 (mt) REVERT: F 147 ASN cc_start: 0.8275 (m-40) cc_final: 0.7989 (m-40) REVERT: F 166 ASN cc_start: 0.8495 (t0) cc_final: 0.8090 (t0) REVERT: F 173 LEU cc_start: 0.8580 (tp) cc_final: 0.8372 (tp) REVERT: F 186 THR cc_start: 0.8515 (p) cc_final: 0.8286 (p) REVERT: F 201 LYS cc_start: 0.8268 (mtpt) cc_final: 0.8026 (mtpt) REVERT: F 213 GLN cc_start: 0.8306 (tm-30) cc_final: 0.7231 (tm-30) REVERT: F 215 ASP cc_start: 0.7383 (m-30) cc_final: 0.6894 (m-30) REVERT: F 230 THR cc_start: 0.8447 (OUTLIER) cc_final: 0.7981 (p) REVERT: F 236 THR cc_start: 0.8596 (p) cc_final: 0.7887 (m) REVERT: F 237 ASP cc_start: 0.7239 (t0) cc_final: 0.6797 (t0) REVERT: F 247 GLU cc_start: 0.7898 (mp0) cc_final: 0.7486 (mp0) REVERT: F 254 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8137 (mm) REVERT: F 265 THR cc_start: 0.8181 (m) cc_final: 0.7768 (p) REVERT: F 271 LYS cc_start: 0.8230 (mtpp) cc_final: 0.8006 (mtpp) REVERT: F 321 ASN cc_start: 0.7827 (p0) cc_final: 0.7565 (p0) REVERT: F 327 GLU cc_start: 0.7771 (mt-10) cc_final: 0.6816 (mt-10) REVERT: F 350 GLN cc_start: 0.8176 (mt0) cc_final: 0.7369 (mt0) REVERT: F 380 PHE cc_start: 0.8038 (p90) cc_final: 0.7563 (p90) REVERT: F 396 GLU cc_start: 0.7509 (tt0) cc_final: 0.7192 (tt0) REVERT: F 403 HIS cc_start: 0.8246 (m-70) cc_final: 0.7830 (m-70) REVERT: F 411 GLU cc_start: 0.7826 (mp0) cc_final: 0.7419 (mp0) REVERT: F 413 ASP cc_start: 0.7063 (m-30) cc_final: 0.6505 (m-30) REVERT: F 448 PHE cc_start: 0.7983 (t80) cc_final: 0.7361 (t80) REVERT: F 451 TYR cc_start: 0.8770 (t80) cc_final: 0.8442 (t80) REVERT: F 470 TRP cc_start: 0.8175 (p90) cc_final: 0.7608 (p90) REVERT: F 471 ASP cc_start: 0.7202 (OUTLIER) cc_final: 0.6709 (m-30) REVERT: F 472 LYS cc_start: 0.8591 (ttpt) cc_final: 0.8159 (ttpt) REVERT: F 501 LYS cc_start: 0.8251 (ttpt) cc_final: 0.7867 (ttpp) REVERT: F 524 TYR cc_start: 0.8682 (p90) cc_final: 0.8326 (p90) REVERT: F 536 LYS cc_start: 0.7920 (mtpp) cc_final: 0.7464 (mtpp) REVERT: F 538 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8023 (ttpp) REVERT: F 550 GLN cc_start: 0.7941 (OUTLIER) cc_final: 0.7379 (mm110) REVERT: F 554 ASN cc_start: 0.7956 (p0) cc_final: 0.7635 (p0) REVERT: F 562 VAL cc_start: 0.8455 (m) cc_final: 0.8218 (p) REVERT: F 569 MET cc_start: 0.7084 (mmm) cc_final: 0.6737 (tmm) REVERT: F 582 LYS cc_start: 0.8781 (ptmt) cc_final: 0.8446 (ptmt) REVERT: F 583 LEU cc_start: 0.8973 (tt) cc_final: 0.8719 (tp) REVERT: C 45 PHE cc_start: 0.8365 (t80) cc_final: 0.8102 (t80) REVERT: C 48 GLN cc_start: 0.7990 (mt0) cc_final: 0.7478 (mt0) REVERT: C 50 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7102 (mt-10) REVERT: C 60 GLU cc_start: 0.7547 (tt0) cc_final: 0.7040 (tt0) REVERT: C 75 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7482 (mt-10) REVERT: C 95 ASN cc_start: 0.8103 (m-40) cc_final: 0.7411 (m-40) REVERT: C 113 ASP cc_start: 0.7410 (t0) cc_final: 0.6978 (t0) REVERT: C 142 GLU cc_start: 0.7241 (mt-10) cc_final: 0.6574 (mp0) REVERT: C 143 GLN cc_start: 0.7946 (mt0) cc_final: 0.7607 (mt0) REVERT: C 144 GLU cc_start: 0.7508 (mt-10) cc_final: 0.6893 (mt-10) REVERT: C 151 LYS cc_start: 0.8310 (mtpm) cc_final: 0.7759 (mtpm) REVERT: C 165 TYR cc_start: 0.8428 (m-10) cc_final: 0.8193 (m-10) REVERT: C 174 MET cc_start: 0.7346 (mtp) cc_final: 0.6907 (mtp) REVERT: C 183 MET cc_start: 0.7731 (mmm) cc_final: 0.7328 (mmm) REVERT: C 190 MET cc_start: 0.7799 (tpp) cc_final: 0.7178 (tpp) REVERT: C 201 LYS cc_start: 0.8503 (mtpt) cc_final: 0.8123 (mtpt) REVERT: C 212 PHE cc_start: 0.8468 (t80) cc_final: 0.8036 (t80) REVERT: C 215 ASP cc_start: 0.6879 (m-30) cc_final: 0.6406 (m-30) REVERT: C 237 ASP cc_start: 0.7403 (t0) cc_final: 0.7028 (t0) REVERT: C 242 GLN cc_start: 0.7868 (mt0) cc_final: 0.7458 (mt0) REVERT: C 266 PHE cc_start: 0.8447 (t80) cc_final: 0.8229 (t80) REVERT: C 380 PHE cc_start: 0.8152 (p90) cc_final: 0.6935 (p90) REVERT: C 393 GLU cc_start: 0.7202 (pt0) cc_final: 0.6935 (pt0) REVERT: C 469 ILE cc_start: 0.8268 (mt) cc_final: 0.8031 (mp) REVERT: C 488 PHE cc_start: 0.8363 (m-80) cc_final: 0.7921 (m-80) REVERT: C 501 LYS cc_start: 0.8652 (ttpt) cc_final: 0.8143 (tttt) REVERT: C 533 LEU cc_start: 0.8559 (tp) cc_final: 0.8334 (tt) REVERT: C 558 GLN cc_start: 0.8330 (pt0) cc_final: 0.7952 (pm20) REVERT: C 565 ASN cc_start: 0.8314 (p0) cc_final: 0.7925 (p0) REVERT: D 52 LYS cc_start: 0.8639 (ttmm) cc_final: 0.8248 (ttmm) REVERT: D 60 GLU cc_start: 0.7351 (tt0) cc_final: 0.6981 (tt0) REVERT: D 62 THR cc_start: 0.7452 (OUTLIER) cc_final: 0.7131 (t) REVERT: D 75 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7200 (mt-10) REVERT: D 89 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.8330 (ttmt) REVERT: D 125 ASP cc_start: 0.7668 (m-30) cc_final: 0.7004 (m-30) REVERT: D 129 ILE cc_start: 0.8544 (mt) cc_final: 0.8065 (mt) REVERT: D 133 MET cc_start: 0.7241 (mmt) cc_final: 0.6930 (mmt) REVERT: D 134 SER cc_start: 0.8432 (p) cc_final: 0.8184 (p) REVERT: D 142 GLU cc_start: 0.7740 (pt0) cc_final: 0.7276 (pt0) REVERT: D 144 GLU cc_start: 0.7235 (pm20) cc_final: 0.6515 (pm20) REVERT: D 163 LYS cc_start: 0.8196 (mttt) cc_final: 0.7958 (mttt) REVERT: D 166 ASN cc_start: 0.7611 (m-40) cc_final: 0.7317 (m-40) REVERT: D 180 ASN cc_start: 0.7840 (t0) cc_final: 0.7562 (t0) REVERT: D 193 GLU cc_start: 0.6989 (tp30) cc_final: 0.6263 (tp30) REVERT: D 210 TYR cc_start: 0.8166 (p90) cc_final: 0.7857 (p90) REVERT: D 211 TYR cc_start: 0.8769 (m-80) cc_final: 0.8506 (m-80) REVERT: D 241 VAL cc_start: 0.8050 (t) cc_final: 0.7809 (p) REVERT: D 242 GLN cc_start: 0.8113 (tt0) cc_final: 0.7570 (tt0) REVERT: D 269 ASP cc_start: 0.7151 (p0) cc_final: 0.6798 (p0) REVERT: D 271 LYS cc_start: 0.8274 (mtpp) cc_final: 0.8004 (mtpp) REVERT: D 354 LYS cc_start: 0.8270 (tptm) cc_final: 0.7926 (tptm) REVERT: D 377 ARG cc_start: 0.8282 (ttt90) cc_final: 0.7872 (ttt90) REVERT: D 387 LYS cc_start: 0.8561 (ttmt) cc_final: 0.8319 (ttmt) REVERT: D 396 GLU cc_start: 0.7495 (tt0) cc_final: 0.6870 (tt0) REVERT: D 532 LYS cc_start: 0.8222 (tttt) cc_final: 0.7991 (tttt) REVERT: D 536 LYS cc_start: 0.8059 (ttpp) cc_final: 0.7659 (ttpp) REVERT: D 550 GLN cc_start: 0.7594 (mm-40) cc_final: 0.7282 (mm-40) REVERT: D 565 ASN cc_start: 0.8004 (p0) cc_final: 0.7663 (p0) REVERT: D 569 MET cc_start: 0.7074 (mmm) cc_final: 0.6703 (mmm) REVERT: D 570 LYS cc_start: 0.8312 (ptpt) cc_final: 0.7841 (ptpt) REVERT: I 60 GLU cc_start: 0.7643 (tt0) cc_final: 0.7392 (tt0) REVERT: I 89 LYS cc_start: 0.8432 (tppt) cc_final: 0.8066 (tppt) REVERT: I 115 ASN cc_start: 0.8204 (t0) cc_final: 0.7805 (t0) REVERT: I 126 TRP cc_start: 0.8557 (t-100) cc_final: 0.8199 (t-100) REVERT: I 132 THR cc_start: 0.7975 (p) cc_final: 0.7582 (p) REVERT: I 135 GLU cc_start: 0.7175 (mp0) cc_final: 0.6921 (mp0) REVERT: I 144 GLU cc_start: 0.7809 (pt0) cc_final: 0.7465 (pt0) REVERT: I 146 PHE cc_start: 0.8222 (p90) cc_final: 0.7804 (p90) REVERT: I 147 ASN cc_start: 0.8283 (m-40) cc_final: 0.8022 (m-40) REVERT: I 150 LEU cc_start: 0.8333 (mp) cc_final: 0.8124 (mp) REVERT: I 165 TYR cc_start: 0.8420 (m-80) cc_final: 0.8171 (m-10) REVERT: I 177 LEU cc_start: 0.8419 (tp) cc_final: 0.8065 (tp) REVERT: I 185 PHE cc_start: 0.8137 (t80) cc_final: 0.7669 (t80) REVERT: I 192 SER cc_start: 0.8214 (t) cc_final: 0.8001 (t) REVERT: I 198 TYR cc_start: 0.7984 (m-80) cc_final: 0.7644 (m-80) REVERT: I 201 LYS cc_start: 0.8674 (mtpt) cc_final: 0.8333 (mtpt) REVERT: I 209 ARG cc_start: 0.3130 (mtt180) cc_final: 0.2395 (ptm160) REVERT: I 211 TYR cc_start: 0.4959 (m-10) cc_final: 0.4366 (m-10) REVERT: I 283 ARG cc_start: 0.7857 (tpp80) cc_final: 0.7518 (tpp80) REVERT: I 310 GLN cc_start: 0.8137 (mt0) cc_final: 0.7589 (mt0) REVERT: I 319 MET cc_start: 0.7196 (mtp) cc_final: 0.6791 (mtp) REVERT: I 327 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7396 (mm-30) REVERT: I 377 ARG cc_start: 0.8435 (ttt90) cc_final: 0.7942 (ttt90) REVERT: I 380 PHE cc_start: 0.7462 (p90) cc_final: 0.6128 (p90) REVERT: I 396 GLU cc_start: 0.7413 (tt0) cc_final: 0.6916 (tt0) REVERT: I 414 TRP cc_start: 0.8335 (p-90) cc_final: 0.7088 (p-90) REVERT: I 415 ILE cc_start: 0.8378 (mt) cc_final: 0.7728 (mt) REVERT: I 416 GLN cc_start: 0.7722 (pt0) cc_final: 0.7359 (pt0) REVERT: I 427 ASP cc_start: 0.8004 (t0) cc_final: 0.7615 (t0) REVERT: I 434 ASP cc_start: 0.8009 (m-30) cc_final: 0.7535 (m-30) REVERT: I 436 ILE cc_start: 0.8539 (mm) cc_final: 0.8299 (mm) REVERT: I 451 TYR cc_start: 0.8445 (t80) cc_final: 0.8017 (t80) REVERT: I 463 VAL cc_start: 0.8568 (OUTLIER) cc_final: 0.8285 (m) REVERT: I 472 LYS cc_start: 0.8234 (tttt) cc_final: 0.7876 (tttt) REVERT: I 479 LYS cc_start: 0.8530 (mttm) cc_final: 0.8123 (mttm) REVERT: I 501 LYS cc_start: 0.8060 (ttpp) cc_final: 0.7760 (ttpp) REVERT: I 524 TYR cc_start: 0.7696 (p90) cc_final: 0.7356 (p90) REVERT: I 529 TRP cc_start: 0.8213 (t60) cc_final: 0.7964 (t60) REVERT: I 532 LYS cc_start: 0.8038 (ttmm) cc_final: 0.7628 (ttmm) REVERT: I 549 GLN cc_start: 0.7922 (tt0) cc_final: 0.6615 (tt0) REVERT: I 554 ASN cc_start: 0.7850 (p0) cc_final: 0.7450 (p0) REVERT: I 569 MET cc_start: 0.6787 (mmm) cc_final: 0.6512 (mmm) REVERT: I 574 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7346 (mm-30) REVERT: I 575 LYS cc_start: 0.8564 (mmtm) cc_final: 0.8006 (mmtm) REVERT: I 581 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.8178 (ttp80) REVERT: I 582 LYS cc_start: 0.8275 (pttm) cc_final: 0.7978 (pttm) REVERT: B 52 LYS cc_start: 0.8386 (ttmm) cc_final: 0.8003 (ttmm) REVERT: B 92 VAL cc_start: 0.8389 (t) cc_final: 0.8118 (p) REVERT: B 113 ASP cc_start: 0.7385 (t0) cc_final: 0.6988 (t0) REVERT: B 125 ASP cc_start: 0.7618 (m-30) cc_final: 0.7122 (m-30) REVERT: B 127 GLN cc_start: 0.7065 (tt0) cc_final: 0.6693 (tt0) REVERT: B 131 ASN cc_start: 0.7809 (m-40) cc_final: 0.7484 (m110) REVERT: B 132 THR cc_start: 0.7945 (OUTLIER) cc_final: 0.7659 (m) REVERT: B 142 GLU cc_start: 0.7877 (pt0) cc_final: 0.7427 (pt0) REVERT: B 144 GLU cc_start: 0.7468 (pm20) cc_final: 0.6840 (pm20) REVERT: B 145 ILE cc_start: 0.8849 (mm) cc_final: 0.8548 (mm) REVERT: B 163 LYS cc_start: 0.8631 (mttt) cc_final: 0.8321 (mttt) REVERT: B 178 ASP cc_start: 0.6470 (t0) cc_final: 0.6073 (t0) REVERT: B 201 LYS cc_start: 0.8549 (mtpt) cc_final: 0.8135 (mtpt) REVERT: B 210 TYR cc_start: 0.8373 (p90) cc_final: 0.7662 (p90) REVERT: B 213 GLN cc_start: 0.8161 (tm-30) cc_final: 0.6955 (tm-30) REVERT: B 215 ASP cc_start: 0.7073 (m-30) cc_final: 0.6691 (m-30) REVERT: B 237 ASP cc_start: 0.8632 (t0) cc_final: 0.8176 (t0) REVERT: B 239 ASP cc_start: 0.7589 (m-30) cc_final: 0.7025 (m-30) REVERT: B 349 THR cc_start: 0.7892 (p) cc_final: 0.7295 (p) REVERT: B 350 GLN cc_start: 0.8022 (mm-40) cc_final: 0.7358 (mm-40) REVERT: B 353 PHE cc_start: 0.7983 (p90) cc_final: 0.7684 (p90) REVERT: B 377 ARG cc_start: 0.8500 (tpt170) cc_final: 0.7949 (tpp80) REVERT: B 382 ARG cc_start: 0.7473 (mtt90) cc_final: 0.7192 (mtt-85) REVERT: B 387 LYS cc_start: 0.8447 (ttpt) cc_final: 0.7875 (ttmm) REVERT: B 396 GLU cc_start: 0.8045 (tp30) cc_final: 0.7793 (tp30) REVERT: B 397 ARG cc_start: 0.8609 (ptp90) cc_final: 0.8256 (ptp-110) REVERT: B 404 GLN cc_start: 0.7209 (pp30) cc_final: 0.6542 (pp30) REVERT: B 408 ARG cc_start: 0.7514 (mmt90) cc_final: 0.5407 (tpt90) REVERT: B 411 GLU cc_start: 0.7819 (mp0) cc_final: 0.7374 (mp0) REVERT: B 439 LYS cc_start: 0.8469 (OUTLIER) cc_final: 0.8193 (mttt) REVERT: B 479 LYS cc_start: 0.8678 (mttm) cc_final: 0.8383 (mttm) REVERT: B 481 ARG cc_start: 0.8636 (mmm-85) cc_final: 0.8350 (mmm-85) REVERT: B 501 LYS cc_start: 0.8527 (tttm) cc_final: 0.8323 (tttt) REVERT: B 510 TYR cc_start: 0.8088 (t80) cc_final: 0.7553 (t80) REVERT: B 524 TYR cc_start: 0.8520 (p90) cc_final: 0.8201 (p90) REVERT: B 530 LYS cc_start: 0.8594 (ptmt) cc_final: 0.7785 (ptmt) REVERT: B 532 LYS cc_start: 0.8247 (mtmt) cc_final: 0.7749 (mtpp) REVERT: B 538 LYS cc_start: 0.8619 (tttp) cc_final: 0.8397 (tttp) REVERT: B 550 GLN cc_start: 0.8436 (mm-40) cc_final: 0.7873 (mm-40) REVERT: B 570 LYS cc_start: 0.7699 (ptpt) cc_final: 0.7073 (ptpt) REVERT: B 574 GLU cc_start: 0.7023 (mm-30) cc_final: 0.6806 (mm-30) outliers start: 166 outliers final: 119 residues processed: 1696 average time/residue: 0.4771 time to fit residues: 1263.3569 Evaluate side-chains 1752 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 1613 time to evaluate : 3.572 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL 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 223 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 249 SER Chi-restraints excluded: chain G residue 260 GLU 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 497 GLN Chi-restraints excluded: chain G residue 521 ILE Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain A residue 47 ASN 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 144 GLU 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 236 THR Chi-restraints excluded: chain A residue 255 LEU 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 354 LYS Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 543 HIS 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 96 MET Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 193 GLU Chi-restraints excluded: chain E residue 206 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 276 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 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 418 ILE Chi-restraints excluded: chain E residue 420 PHE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 463 VAL 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 92 VAL Chi-restraints excluded: chain F residue 96 MET 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 232 ILE 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 349 THR Chi-restraints excluded: chain F residue 388 THR 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 471 ASP Chi-restraints excluded: chain F residue 479 LYS Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 506 LEU Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain F residue 566 ILE Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 98 LEU 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 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 89 LYS Chi-restraints excluded: chain D residue 140 SER Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 179 SER Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 260 GLU 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 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 195 LEU 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 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 581 ARG 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 151 LYS Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 244 TYR Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 260 GLU Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 418 ILE Chi-restraints excluded: chain B residue 425 THR 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 583 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 134 optimal weight: 9.9990 chunk 360 optimal weight: 40.0000 chunk 79 optimal weight: 6.9990 chunk 234 optimal weight: 10.0000 chunk 98 optimal weight: 5.9990 chunk 400 optimal weight: 8.9990 chunk 332 optimal weight: 9.9990 chunk 185 optimal weight: 5.9990 chunk 33 optimal weight: 10.0000 chunk 132 optimal weight: 10.0000 chunk 210 optimal weight: 9.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 404 GLN ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN A 426 ASN ** 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 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 137 HIS C 403 HIS ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN I 428 ASN I 492 ASN I 558 GLN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 48 GLN 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7310 moved from start: 0.3048 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.120 33700 Z= 0.606 Angle : 0.714 14.542 46093 Z= 0.374 Chirality : 0.051 0.314 5018 Planarity : 0.006 0.072 6057 Dihedral : 6.211 61.543 4485 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 9.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 5.28 % Allowed : 20.87 % Favored : 73.85 % 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: -1.11 (0.13), residues: 3911 helix: -0.44 (0.41), residues: 129 sheet: -0.68 (0.16), residues: 1006 loop : -0.78 (0.11), residues: 2776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP G 545 HIS 0.007 0.001 HIS D 384 PHE 0.035 0.003 PHE D 353 TYR 0.063 0.003 TYR I 464 ARG 0.011 0.001 ARG E 581 *********************** 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 1851 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1667 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: G 44 THR cc_start: 0.8402 (p) cc_final: 0.7822 (p) REVERT: G 51 PHE cc_start: 0.7894 (m-80) cc_final: 0.7591 (m-80) REVERT: G 52 LYS cc_start: 0.8504 (ttmm) cc_final: 0.8243 (ttmm) REVERT: G 60 GLU cc_start: 0.7635 (tt0) cc_final: 0.7204 (tt0) REVERT: G 71 LEU cc_start: 0.8299 (tp) cc_final: 0.8045 (tp) REVERT: G 79 TYR cc_start: 0.8716 (m-80) cc_final: 0.8107 (m-10) REVERT: G 87 MET cc_start: 0.7853 (tpp) cc_final: 0.7550 (tpp) REVERT: G 95 ASN cc_start: 0.7966 (m-40) cc_final: 0.7410 (m110) REVERT: G 100 ASP cc_start: 0.6964 (m-30) cc_final: 0.6600 (m-30) REVERT: G 112 VAL cc_start: 0.8282 (OUTLIER) cc_final: 0.8068 (t) REVERT: G 120 TRP cc_start: 0.8435 (m100) cc_final: 0.7786 (m100) REVERT: G 125 ASP cc_start: 0.7643 (m-30) cc_final: 0.7266 (m-30) REVERT: G 133 MET cc_start: 0.7562 (mmt) cc_final: 0.7321 (mmt) REVERT: G 142 GLU cc_start: 0.8091 (pt0) cc_final: 0.7616 (pt0) REVERT: G 143 GLN cc_start: 0.8124 (mt0) cc_final: 0.7616 (mt0) REVERT: G 144 GLU cc_start: 0.7335 (pm20) cc_final: 0.6982 (pm20) REVERT: G 150 LEU cc_start: 0.8601 (mp) cc_final: 0.8395 (mp) REVERT: G 174 MET cc_start: 0.7601 (mtp) cc_final: 0.7045 (mtp) REVERT: G 190 MET cc_start: 0.7867 (mtm) cc_final: 0.7660 (mtm) REVERT: G 207 PRO cc_start: 0.8791 (Cg_exo) cc_final: 0.8492 (Cg_endo) REVERT: G 223 THR cc_start: 0.9369 (OUTLIER) cc_final: 0.8950 (p) REVERT: G 237 ASP cc_start: 0.7748 (t0) cc_final: 0.7314 (t0) REVERT: G 244 TYR cc_start: 0.7678 (m-80) cc_final: 0.7458 (m-80) REVERT: G 247 GLU cc_start: 0.7725 (mp0) cc_final: 0.7520 (mp0) REVERT: G 259 ASP cc_start: 0.6905 (m-30) cc_final: 0.6589 (m-30) REVERT: G 297 SER cc_start: 0.7839 (p) cc_final: 0.7547 (p) REVERT: G 310 GLN cc_start: 0.7664 (mt0) cc_final: 0.7098 (mm110) REVERT: G 311 ASP cc_start: 0.7888 (p0) cc_final: 0.7577 (p0) REVERT: G 319 MET cc_start: 0.7890 (mmm) cc_final: 0.7500 (mmm) REVERT: G 335 GLU cc_start: 0.7168 (tt0) cc_final: 0.6578 (tt0) REVERT: G 350 GLN cc_start: 0.8050 (mt0) cc_final: 0.7295 (mt0) REVERT: G 380 PHE cc_start: 0.7876 (p90) cc_final: 0.6962 (p90) REVERT: G 382 ARG cc_start: 0.6084 (mtp180) cc_final: 0.5670 (mtp180) REVERT: G 383 GLN cc_start: 0.7880 (mt0) cc_final: 0.7507 (mt0) REVERT: G 396 GLU cc_start: 0.7612 (tt0) cc_final: 0.7029 (tt0) REVERT: G 417 ASN cc_start: 0.8432 (t0) cc_final: 0.8109 (t0) REVERT: G 429 VAL cc_start: 0.8840 (t) cc_final: 0.8631 (p) REVERT: G 457 LEU cc_start: 0.7923 (mt) cc_final: 0.7669 (mt) REVERT: G 472 LYS cc_start: 0.8171 (ttpt) cc_final: 0.7713 (ttpt) REVERT: G 475 ASP cc_start: 0.8334 (t0) cc_final: 0.7590 (t0) REVERT: G 476 THR cc_start: 0.8554 (p) cc_final: 0.8302 (t) REVERT: G 501 LYS cc_start: 0.8240 (tttt) cc_final: 0.7228 (ttpp) REVERT: G 530 LYS cc_start: 0.8268 (tmmt) cc_final: 0.7420 (ttmt) REVERT: G 538 LYS cc_start: 0.8094 (tttp) cc_final: 0.7710 (tttp) REVERT: G 551 MET cc_start: 0.6899 (tmt) cc_final: 0.6652 (tmt) REVERT: G 569 MET cc_start: 0.7452 (tmm) cc_final: 0.7077 (tmm) REVERT: G 570 LYS cc_start: 0.8230 (ptpt) cc_final: 0.7619 (ptpt) REVERT: G 575 LYS cc_start: 0.7948 (mmtm) cc_final: 0.7636 (mmtm) REVERT: G 582 LYS cc_start: 0.8654 (pmtt) cc_final: 0.8155 (pmtt) REVERT: A 47 ASN cc_start: 0.8128 (OUTLIER) cc_final: 0.7377 (t0) REVERT: A 52 LYS cc_start: 0.8176 (ttmm) cc_final: 0.7753 (ttmm) REVERT: A 87 MET cc_start: 0.7926 (tpt) cc_final: 0.7703 (tpt) REVERT: A 111 LEU cc_start: 0.8557 (tp) cc_final: 0.8308 (tt) REVERT: A 128 LEU cc_start: 0.8699 (tp) cc_final: 0.8391 (mm) REVERT: A 131 ASN cc_start: 0.7826 (m-40) cc_final: 0.7523 (t0) REVERT: A 135 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7328 (mt-10) REVERT: A 147 ASN cc_start: 0.8599 (t0) cc_final: 0.8078 (t0) REVERT: A 150 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8102 (mp) REVERT: A 151 LYS cc_start: 0.8109 (mtmm) cc_final: 0.7661 (mtmm) REVERT: A 183 MET cc_start: 0.7783 (mmm) cc_final: 0.7481 (mmm) REVERT: A 201 LYS cc_start: 0.8471 (mtpp) cc_final: 0.8117 (mtpp) REVERT: A 216 ARG cc_start: 0.7715 (tpt-90) cc_final: 0.7322 (tpt-90) REVERT: A 234 HIS cc_start: 0.8003 (m170) cc_final: 0.7683 (m170) REVERT: A 237 ASP cc_start: 0.8164 (t0) cc_final: 0.7873 (t0) REVERT: A 247 GLU cc_start: 0.7764 (mp0) cc_final: 0.7381 (mp0) REVERT: A 256 ARG cc_start: 0.8059 (OUTLIER) cc_final: 0.7575 (tpp80) REVERT: A 282 ASN cc_start: 0.8233 (OUTLIER) cc_final: 0.7916 (m110) REVERT: A 312 LYS cc_start: 0.8731 (mmtm) cc_final: 0.8471 (mmmm) REVERT: A 319 MET cc_start: 0.7834 (mtp) cc_final: 0.7215 (mtp) REVERT: A 335 GLU cc_start: 0.7360 (tt0) cc_final: 0.6754 (tt0) REVERT: A 342 TYR cc_start: 0.7526 (p90) cc_final: 0.7126 (p90) REVERT: A 343 TYR cc_start: 0.8308 (m-80) cc_final: 0.7911 (m-80) REVERT: A 345 PHE cc_start: 0.8201 (m-80) cc_final: 0.7627 (m-80) REVERT: A 346 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6184 (mt-10) REVERT: A 350 GLN cc_start: 0.8421 (mt0) cc_final: 0.8022 (mt0) REVERT: A 353 PHE cc_start: 0.8307 (p90) cc_final: 0.7861 (p90) REVERT: A 384 HIS cc_start: 0.8324 (m90) cc_final: 0.7983 (m90) REVERT: A 399 THR cc_start: 0.8899 (OUTLIER) cc_final: 0.8649 (p) REVERT: A 400 TYR cc_start: 0.8325 (t80) cc_final: 0.8017 (t80) REVERT: A 404 GLN cc_start: 0.7732 (pt0) cc_final: 0.7155 (tt0) REVERT: A 427 ASP cc_start: 0.7707 (p0) cc_final: 0.7153 (p0) REVERT: A 430 LEU cc_start: 0.8518 (tp) cc_final: 0.8226 (tp) REVERT: A 433 THR cc_start: 0.8501 (p) cc_final: 0.8052 (t) REVERT: A 439 LYS cc_start: 0.8719 (mmtp) cc_final: 0.8286 (UNCLASSIFIED) REVERT: A 448 PHE cc_start: 0.8227 (t80) cc_final: 0.7847 (t80) REVERT: A 473 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6686 (mm-30) REVERT: A 492 ASN cc_start: 0.8647 (m110) cc_final: 0.8265 (m-40) REVERT: A 510 TYR cc_start: 0.8034 (t80) cc_final: 0.7799 (t80) REVERT: A 519 SER cc_start: 0.8770 (t) cc_final: 0.8311 (p) REVERT: A 524 TYR cc_start: 0.8375 (p90) cc_final: 0.7646 (p90) REVERT: A 538 LYS cc_start: 0.8420 (ttmm) cc_final: 0.7988 (ttmm) REVERT: E 48 GLN cc_start: 0.8133 (mt0) cc_final: 0.7511 (mm-40) REVERT: E 52 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8188 (ttmm) REVERT: E 73 MET cc_start: 0.7646 (ptt) cc_final: 0.7438 (ptt) REVERT: E 92 VAL cc_start: 0.8968 (t) cc_final: 0.8689 (p) REVERT: E 100 ASP cc_start: 0.7405 (t0) cc_final: 0.6859 (t0) REVERT: E 131 ASN cc_start: 0.8148 (m-40) cc_final: 0.7714 (m-40) REVERT: E 142 GLU cc_start: 0.7576 (pt0) cc_final: 0.7176 (pt0) REVERT: E 178 ASP cc_start: 0.6942 (t0) cc_final: 0.6413 (t70) REVERT: E 183 MET cc_start: 0.7229 (mmm) cc_final: 0.6973 (mmm) REVERT: E 191 ARG cc_start: 0.4755 (mtt180) cc_final: 0.3731 (mmt90) REVERT: E 193 GLU cc_start: 0.7081 (OUTLIER) cc_final: 0.6389 (mp0) REVERT: E 198 TYR cc_start: 0.8433 (m-80) cc_final: 0.8013 (m-80) REVERT: E 201 LYS cc_start: 0.8697 (mtpp) cc_final: 0.8386 (mtpp) REVERT: E 209 ARG cc_start: 0.8540 (pmt170) cc_final: 0.7419 (ptt180) REVERT: E 211 TYR cc_start: 0.6101 (m-80) cc_final: 0.5233 (m-10) REVERT: E 213 GLN cc_start: 0.8289 (tm-30) cc_final: 0.7887 (tm-30) REVERT: E 214 TRP cc_start: 0.8600 (p90) cc_final: 0.7867 (p90) REVERT: E 232 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8837 (pt) REVERT: E 247 GLU cc_start: 0.7379 (mp0) cc_final: 0.7052 (mp0) REVERT: E 253 HIS cc_start: 0.8588 (m90) cc_final: 0.8342 (m-70) REVERT: E 259 ASP cc_start: 0.6952 (m-30) cc_final: 0.6549 (m-30) REVERT: E 314 ARG cc_start: 0.5680 (mtp180) cc_final: 0.2576 (tpt90) REVERT: E 321 ASN cc_start: 0.7859 (p0) cc_final: 0.7551 (p0) REVERT: E 346 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7200 (mp0) REVERT: E 386 GLN cc_start: 0.7868 (tt0) cc_final: 0.7663 (tt0) REVERT: E 387 LYS cc_start: 0.8585 (ttpt) cc_final: 0.8234 (ttpt) REVERT: E 389 THR cc_start: 0.8514 (p) cc_final: 0.8152 (t) REVERT: E 411 GLU cc_start: 0.8061 (mp0) cc_final: 0.7707 (mp0) REVERT: E 413 ASP cc_start: 0.6398 (t0) cc_final: 0.5829 (t0) REVERT: E 416 GLN cc_start: 0.8432 (pt0) cc_final: 0.8217 (pt0) REVERT: E 451 TYR cc_start: 0.3671 (OUTLIER) cc_final: 0.2461 (t80) REVERT: E 473 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7061 (mm-30) REVERT: E 501 LYS cc_start: 0.8221 (tttt) cc_final: 0.7833 (tttp) REVERT: E 505 ASN cc_start: 0.8493 (m-40) cc_final: 0.7969 (m-40) REVERT: E 510 TYR cc_start: 0.8675 (t80) cc_final: 0.8424 (t80) REVERT: E 524 TYR cc_start: 0.8394 (p90) cc_final: 0.7140 (p90) REVERT: E 544 THR cc_start: 0.7910 (p) cc_final: 0.7697 (p) REVERT: E 546 ASN cc_start: 0.8574 (p0) cc_final: 0.8121 (p0) REVERT: E 575 LYS cc_start: 0.8408 (mmtm) cc_final: 0.8110 (mmtm) REVERT: E 582 LYS cc_start: 0.3577 (tttt) cc_final: 0.2437 (tttt) REVERT: F 52 LYS cc_start: 0.8647 (ttpp) cc_final: 0.8188 (ttpp) REVERT: F 61 ILE cc_start: 0.8764 (mt) cc_final: 0.8529 (mt) REVERT: F 80 ARG cc_start: 0.6414 (tpt170) cc_final: 0.5647 (tpt170) REVERT: F 92 VAL cc_start: 0.9028 (OUTLIER) cc_final: 0.8803 (p) REVERT: F 95 ASN cc_start: 0.7606 (m-40) cc_final: 0.7217 (m-40) REVERT: F 109 TRP cc_start: 0.8610 (m100) cc_final: 0.8214 (m100) REVERT: F 127 GLN cc_start: 0.8292 (tp40) cc_final: 0.7783 (tp-100) REVERT: F 129 ILE cc_start: 0.9041 (mt) cc_final: 0.8181 (mt) REVERT: F 131 ASN cc_start: 0.8326 (m-40) cc_final: 0.7955 (m-40) REVERT: F 133 MET cc_start: 0.7627 (mpp) cc_final: 0.7210 (mpp) REVERT: F 145 ILE cc_start: 0.8752 (mt) cc_final: 0.8450 (mt) REVERT: F 166 ASN cc_start: 0.8507 (t0) cc_final: 0.8242 (t0) REVERT: F 186 THR cc_start: 0.8534 (p) cc_final: 0.8307 (p) REVERT: F 201 LYS cc_start: 0.8276 (mtpt) cc_final: 0.8011 (mtpt) REVERT: F 213 GLN cc_start: 0.8343 (tm-30) cc_final: 0.7206 (tm-30) REVERT: F 215 ASP cc_start: 0.7435 (m-30) cc_final: 0.6909 (m-30) REVERT: F 230 THR cc_start: 0.8457 (OUTLIER) cc_final: 0.7977 (p) REVERT: F 236 THR cc_start: 0.8586 (p) cc_final: 0.7858 (m) REVERT: F 247 GLU cc_start: 0.7988 (mp0) cc_final: 0.7503 (mp0) REVERT: F 254 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8123 (mm) REVERT: F 265 THR cc_start: 0.8253 (m) cc_final: 0.7893 (p) REVERT: F 271 LYS cc_start: 0.8267 (mtpp) cc_final: 0.8042 (mtpp) REVERT: F 309 GLN cc_start: 0.7429 (mt0) cc_final: 0.7043 (mt0) REVERT: F 312 LYS cc_start: 0.8485 (mttt) cc_final: 0.8216 (mttt) REVERT: F 321 ASN cc_start: 0.7855 (p0) cc_final: 0.7595 (p0) REVERT: F 350 GLN cc_start: 0.8173 (mt0) cc_final: 0.7437 (mt0) REVERT: F 380 PHE cc_start: 0.8009 (p90) cc_final: 0.7589 (p90) REVERT: F 382 ARG cc_start: 0.7488 (ptt180) cc_final: 0.7187 (ptt180) REVERT: F 396 GLU cc_start: 0.7573 (tt0) cc_final: 0.7266 (tt0) REVERT: F 404 GLN cc_start: 0.7713 (pp30) cc_final: 0.7171 (pp30) REVERT: F 409 TYR cc_start: 0.7872 (t80) cc_final: 0.7524 (t80) REVERT: F 411 GLU cc_start: 0.7942 (mp0) cc_final: 0.7199 (mp0) REVERT: F 413 ASP cc_start: 0.7101 (m-30) cc_final: 0.6564 (m-30) REVERT: F 448 PHE cc_start: 0.8012 (t80) cc_final: 0.7390 (t80) REVERT: F 470 TRP cc_start: 0.8147 (p90) cc_final: 0.7467 (p90) REVERT: F 471 ASP cc_start: 0.7098 (t0) cc_final: 0.6736 (m-30) REVERT: F 472 LYS cc_start: 0.8610 (ttpt) cc_final: 0.8401 (ttpt) REVERT: F 501 LYS cc_start: 0.8205 (ttpt) cc_final: 0.7249 (ttpp) REVERT: F 536 LYS cc_start: 0.7892 (mtpp) cc_final: 0.7401 (mtpp) REVERT: F 538 LYS cc_start: 0.8426 (OUTLIER) cc_final: 0.8025 (ttpp) REVERT: F 554 ASN cc_start: 0.7930 (p0) cc_final: 0.7488 (p0) REVERT: F 560 ASN cc_start: 0.8217 (m-40) cc_final: 0.7987 (m110) REVERT: F 562 VAL cc_start: 0.8501 (m) cc_final: 0.8239 (p) REVERT: F 569 MET cc_start: 0.7192 (mmm) cc_final: 0.6817 (tmm) REVERT: F 582 LYS cc_start: 0.8784 (ptmt) cc_final: 0.8455 (ptmt) REVERT: F 583 LEU cc_start: 0.8943 (tt) cc_final: 0.8717 (tp) REVERT: C 50 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7150 (mt-10) REVERT: C 75 GLU cc_start: 0.7881 (mt-10) cc_final: 0.7527 (mt-10) REVERT: C 95 ASN cc_start: 0.8112 (m-40) cc_final: 0.7389 (m-40) REVERT: C 113 ASP cc_start: 0.7546 (t0) cc_final: 0.7078 (t0) REVERT: C 141 PHE cc_start: 0.8417 (t80) cc_final: 0.8173 (t80) REVERT: C 142 GLU cc_start: 0.7359 (mt-10) cc_final: 0.6660 (mp0) REVERT: C 143 GLN cc_start: 0.7894 (mt0) cc_final: 0.7527 (mt0) REVERT: C 144 GLU cc_start: 0.7459 (mt-10) cc_final: 0.6924 (mt-10) REVERT: C 151 LYS cc_start: 0.8359 (mtpm) cc_final: 0.7813 (mtpm) REVERT: C 165 TYR cc_start: 0.8455 (m-10) cc_final: 0.8241 (m-10) REVERT: C 174 MET cc_start: 0.7430 (mtp) cc_final: 0.6972 (mtp) REVERT: C 183 MET cc_start: 0.7730 (mmm) cc_final: 0.7485 (mmm) REVERT: C 190 MET cc_start: 0.7812 (tpp) cc_final: 0.7194 (tpp) REVERT: C 201 LYS cc_start: 0.8520 (mtpt) cc_final: 0.8132 (mtpt) REVERT: C 215 ASP cc_start: 0.6987 (m-30) cc_final: 0.6748 (m-30) REVERT: C 237 ASP cc_start: 0.7494 (t0) cc_final: 0.7084 (t0) REVERT: C 242 GLN cc_start: 0.7928 (mt0) cc_final: 0.7604 (mt0) REVERT: C 248 ASN cc_start: 0.8116 (m-40) cc_final: 0.7775 (m-40) REVERT: C 266 PHE cc_start: 0.8485 (t80) cc_final: 0.8229 (t80) REVERT: C 349 THR cc_start: 0.8328 (p) cc_final: 0.7952 (t) REVERT: C 380 PHE cc_start: 0.8121 (p90) cc_final: 0.6980 (p90) REVERT: C 393 GLU cc_start: 0.7285 (pt0) cc_final: 0.7002 (pt0) REVERT: C 469 ILE cc_start: 0.8294 (mt) cc_final: 0.8032 (mp) REVERT: C 488 PHE cc_start: 0.8331 (m-80) cc_final: 0.7839 (m-80) REVERT: C 533 LEU cc_start: 0.8569 (tp) cc_final: 0.8336 (tt) REVERT: C 558 GLN cc_start: 0.8310 (pt0) cc_final: 0.7918 (pm20) REVERT: C 565 ASN cc_start: 0.8338 (p0) cc_final: 0.7962 (p0) REVERT: C 570 LYS cc_start: 0.7827 (ptpt) cc_final: 0.7586 (ptpt) REVERT: D 52 LYS cc_start: 0.8608 (ttmm) cc_final: 0.8308 (ttmm) REVERT: D 60 GLU cc_start: 0.7398 (tt0) cc_final: 0.7041 (tt0) REVERT: D 75 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7297 (mt-10) REVERT: D 89 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8331 (ttmt) REVERT: D 126 TRP cc_start: 0.8756 (t-100) cc_final: 0.8280 (t-100) REVERT: D 129 ILE cc_start: 0.8588 (mt) cc_final: 0.8111 (mt) REVERT: D 133 MET cc_start: 0.7273 (mmt) cc_final: 0.6959 (mmt) REVERT: D 142 GLU cc_start: 0.7741 (pt0) cc_final: 0.7324 (pt0) REVERT: D 144 GLU cc_start: 0.7312 (pm20) cc_final: 0.6574 (pm20) REVERT: D 166 ASN cc_start: 0.7738 (m-40) cc_final: 0.7478 (m-40) REVERT: D 180 ASN cc_start: 0.7853 (t0) cc_final: 0.7566 (t0) REVERT: D 190 MET cc_start: 0.7366 (mmm) cc_final: 0.7096 (mmm) REVERT: D 193 GLU cc_start: 0.7206 (tp30) cc_final: 0.6330 (tp30) REVERT: D 210 TYR cc_start: 0.8189 (p90) cc_final: 0.7982 (p90) REVERT: D 241 VAL cc_start: 0.8080 (t) cc_final: 0.7832 (p) REVERT: D 242 GLN cc_start: 0.8076 (tt0) cc_final: 0.7568 (tt0) REVERT: D 269 ASP cc_start: 0.7205 (p0) cc_final: 0.6814 (p0) REVERT: D 271 LYS cc_start: 0.8329 (mtpp) cc_final: 0.8037 (mtpp) REVERT: D 354 LYS cc_start: 0.8301 (tptm) cc_final: 0.7961 (tptm) REVERT: D 387 LYS cc_start: 0.8559 (ttmt) cc_final: 0.8325 (ttmt) REVERT: D 396 GLU cc_start: 0.7659 (tt0) cc_final: 0.7175 (tt0) REVERT: D 530 LYS cc_start: 0.8035 (ptmm) cc_final: 0.6281 (ptmm) REVERT: D 536 LYS cc_start: 0.8097 (ttpp) cc_final: 0.7746 (ttpp) REVERT: D 550 GLN cc_start: 0.7614 (mm-40) cc_final: 0.7318 (mm-40) REVERT: D 565 ASN cc_start: 0.8015 (p0) cc_final: 0.7648 (p0) REVERT: D 569 MET cc_start: 0.7085 (mmm) cc_final: 0.6677 (mmm) REVERT: D 570 LYS cc_start: 0.8301 (ptpt) cc_final: 0.7859 (ptpt) REVERT: I 48 GLN cc_start: 0.8171 (mt0) cc_final: 0.7875 (mt0) REVERT: I 67 ARG cc_start: 0.8113 (mmt-90) cc_final: 0.7814 (mmt-90) REVERT: I 89 LYS cc_start: 0.8446 (tppt) cc_final: 0.7971 (tppt) REVERT: I 135 GLU cc_start: 0.7260 (mp0) cc_final: 0.6986 (mp0) REVERT: I 144 GLU cc_start: 0.7821 (pt0) cc_final: 0.7245 (pt0) REVERT: I 146 PHE cc_start: 0.8233 (p90) cc_final: 0.7879 (p90) REVERT: I 147 ASN cc_start: 0.8288 (m-40) cc_final: 0.8057 (m-40) REVERT: I 165 TYR cc_start: 0.8491 (m-80) cc_final: 0.8188 (m-10) REVERT: I 177 LEU cc_start: 0.8460 (tp) cc_final: 0.8094 (tp) REVERT: I 198 TYR cc_start: 0.7984 (m-80) cc_final: 0.7635 (m-80) REVERT: I 201 LYS cc_start: 0.8704 (mtpt) cc_final: 0.8379 (mtpt) REVERT: I 209 ARG cc_start: 0.3238 (mtt180) cc_final: 0.2396 (ptm160) REVERT: I 211 TYR cc_start: 0.4845 (m-10) cc_final: 0.4375 (m-10) REVERT: I 268 PHE cc_start: 0.8102 (m-80) cc_final: 0.7708 (m-80) REVERT: I 283 ARG cc_start: 0.7938 (tpp80) cc_final: 0.7550 (ttp80) REVERT: I 310 GLN cc_start: 0.8196 (mt0) cc_final: 0.7645 (mt0) REVERT: I 319 MET cc_start: 0.7153 (mtp) cc_final: 0.6751 (mtp) REVERT: I 327 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7382 (mm-30) REVERT: I 377 ARG cc_start: 0.8440 (ttt90) cc_final: 0.7906 (ttt90) REVERT: I 380 PHE cc_start: 0.7444 (p90) cc_final: 0.6400 (p90) REVERT: I 396 GLU cc_start: 0.7451 (tt0) cc_final: 0.6961 (tt0) REVERT: I 397 ARG cc_start: 0.5065 (mtp180) cc_final: 0.4716 (mtp180) REVERT: I 414 TRP cc_start: 0.8373 (p-90) cc_final: 0.7113 (p-90) REVERT: I 415 ILE cc_start: 0.8363 (mt) cc_final: 0.7791 (mt) REVERT: I 427 ASP cc_start: 0.8011 (t0) cc_final: 0.7648 (t0) REVERT: I 436 ILE cc_start: 0.8517 (mm) cc_final: 0.8290 (mm) REVERT: I 451 TYR cc_start: 0.8487 (t80) cc_final: 0.7938 (t80) REVERT: I 501 LYS cc_start: 0.8050 (ttpp) cc_final: 0.7740 (ttpp) REVERT: I 524 TYR cc_start: 0.7706 (p90) cc_final: 0.7369 (p90) REVERT: I 529 TRP cc_start: 0.8220 (t60) cc_final: 0.7950 (t60) REVERT: I 530 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7612 (ptmt) REVERT: I 532 LYS cc_start: 0.7967 (ttmm) cc_final: 0.7560 (ttmm) REVERT: I 538 LYS cc_start: 0.8167 (tttp) cc_final: 0.7702 (tttp) REVERT: I 549 GLN cc_start: 0.8012 (tt0) cc_final: 0.6760 (tt0) REVERT: I 554 ASN cc_start: 0.7639 (p0) cc_final: 0.7236 (p0) REVERT: I 560 ASN cc_start: 0.8158 (m-40) cc_final: 0.7429 (m110) REVERT: I 569 MET cc_start: 0.6740 (mmm) cc_final: 0.6448 (mmm) REVERT: I 572 VAL cc_start: 0.8848 (m) cc_final: 0.8585 (p) REVERT: I 574 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7341 (mm-30) REVERT: I 575 LYS cc_start: 0.8575 (mmtm) cc_final: 0.8034 (mmtm) REVERT: I 577 GLN cc_start: 0.8183 (mt0) cc_final: 0.7909 (mt0) REVERT: I 582 LYS cc_start: 0.8356 (pttm) cc_final: 0.8047 (pttm) REVERT: B 45 PHE cc_start: 0.8337 (t80) cc_final: 0.8118 (t80) REVERT: B 52 LYS cc_start: 0.8421 (ttmm) cc_final: 0.8012 (ttmm) REVERT: B 73 MET cc_start: 0.7777 (ptt) cc_final: 0.7238 (ptt) REVERT: B 92 VAL cc_start: 0.8427 (t) cc_final: 0.8126 (p) REVERT: B 113 ASP cc_start: 0.7517 (t0) cc_final: 0.7050 (t0) REVERT: B 125 ASP cc_start: 0.7704 (m-30) cc_final: 0.7171 (m-30) REVERT: B 127 GLN cc_start: 0.7794 (tt0) cc_final: 0.7367 (tt0) REVERT: B 132 THR cc_start: 0.7907 (OUTLIER) cc_final: 0.7629 (m) REVERT: B 142 GLU cc_start: 0.7916 (pt0) cc_final: 0.7506 (pt0) REVERT: B 144 GLU cc_start: 0.7511 (pm20) cc_final: 0.6989 (pm20) REVERT: B 145 ILE cc_start: 0.8879 (mm) cc_final: 0.8591 (mm) REVERT: B 178 ASP cc_start: 0.6528 (t0) cc_final: 0.6099 (t0) REVERT: B 201 LYS cc_start: 0.8563 (mtpt) cc_final: 0.8144 (mtpt) REVERT: B 210 TYR cc_start: 0.8371 (p90) cc_final: 0.7708 (p90) REVERT: B 213 GLN cc_start: 0.8167 (tm-30) cc_final: 0.6928 (tm-30) REVERT: B 215 ASP cc_start: 0.7158 (m-30) cc_final: 0.6567 (m-30) REVERT: B 237 ASP cc_start: 0.8488 (t0) cc_final: 0.8001 (t0) REVERT: B 239 ASP cc_start: 0.7639 (m-30) cc_final: 0.7115 (m-30) REVERT: B 247 GLU cc_start: 0.7540 (mp0) cc_final: 0.6962 (mp0) REVERT: B 283 ARG cc_start: 0.5131 (mtt180) cc_final: 0.4156 (ttm170) REVERT: B 350 GLN cc_start: 0.8052 (mm-40) cc_final: 0.7768 (mm110) REVERT: B 353 PHE cc_start: 0.8001 (p90) cc_final: 0.7711 (p90) REVERT: B 377 ARG cc_start: 0.8614 (tpt170) cc_final: 0.7939 (tpt-90) REVERT: B 380 PHE cc_start: 0.8139 (p90) cc_final: 0.7866 (p90) REVERT: B 387 LYS cc_start: 0.8515 (ttpt) cc_final: 0.7874 (ttmm) REVERT: B 396 GLU cc_start: 0.8096 (tp30) cc_final: 0.7857 (tp30) REVERT: B 397 ARG cc_start: 0.8587 (ptp90) cc_final: 0.8253 (ptp-110) REVERT: B 411 GLU cc_start: 0.7882 (mp0) cc_final: 0.7372 (mp0) REVERT: B 439 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8154 (mttt) REVERT: B 479 LYS cc_start: 0.8715 (mttm) cc_final: 0.8445 (mttm) REVERT: B 481 ARG cc_start: 0.8669 (mmm-85) cc_final: 0.8421 (mmm-85) REVERT: B 510 TYR cc_start: 0.8117 (t80) cc_final: 0.7632 (t80) REVERT: B 526 ASP cc_start: 0.7632 (m-30) cc_final: 0.7403 (m-30) REVERT: B 530 LYS cc_start: 0.8553 (ptmt) cc_final: 0.7773 (ptmt) REVERT: B 532 LYS cc_start: 0.8208 (mtmt) cc_final: 0.7734 (mtpp) REVERT: B 538 LYS cc_start: 0.8649 (tttp) cc_final: 0.8397 (tttp) REVERT: B 570 LYS cc_start: 0.7729 (ptpt) cc_final: 0.7250 (ptpt) outliers start: 184 outliers final: 134 residues processed: 1723 average time/residue: 0.4580 time to fit residues: 1229.6522 Evaluate side-chains 1794 residues out of total 3488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 1641 time to evaluate : 3.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 112 VAL 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 223 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 249 SER 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 409 TYR 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 497 GLN Chi-restraints excluded: chain G residue 521 ILE Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain A residue 47 ASN 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 132 THR Chi-restraints excluded: chain A residue 133 MET Chi-restraints excluded: chain A residue 144 GLU 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 255 LEU 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 282 ASN Chi-restraints excluded: chain A residue 317 THR Chi-restraints excluded: chain A residue 349 THR 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 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 96 MET Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 193 GLU Chi-restraints excluded: chain E residue 206 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 260 GLU Chi-restraints excluded: chain E residue 276 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 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 418 ILE Chi-restraints excluded: chain E residue 420 PHE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 442 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 463 VAL Chi-restraints excluded: chain E residue 482 LEU Chi-restraints excluded: chain E residue 490 CYS 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 92 VAL 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 232 ILE 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 349 THR Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 393 GLU 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 479 LYS Chi-restraints excluded: chain F residue 484 VAL Chi-restraints excluded: chain F residue 506 LEU 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 96 MET Chi-restraints excluded: chain C residue 98 LEU 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 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 44 THR 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 167 ASN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 552 SER 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 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 195 LEU 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 464 TYR 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 581 ARG 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 151 LYS Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 244 TYR Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 260 GLU Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 425 THR Chi-restraints excluded: chain B residue 439 LYS 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=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/iotbx/cli_parser.py", line 946, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/programs/real_space_refine.py", line 200, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 702, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 766, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 70.7909 > 50: distance: 35 - 240: 33.788 distance: 154 - 160: 32.479 distance: 160 - 161: 52.661 distance: 161 - 164: 10.700 distance: 162 - 163: 54.212 distance: 162 - 169: 3.443 distance: 164 - 165: 14.474 distance: 165 - 166: 26.119 distance: 166 - 167: 42.697 distance: 167 - 168: 56.230 distance: 169 - 170: 15.036 distance: 170 - 171: 44.933 distance: 170 - 173: 21.094 distance: 171 - 172: 41.160 distance: 171 - 177: 42.216 distance: 173 - 174: 27.591 distance: 173 - 175: 12.933 distance: 174 - 176: 63.846 distance: 177 - 178: 47.617 distance: 178 - 179: 40.403 distance: 179 - 180: 8.804 distance: 181 - 182: 38.923 distance: 185 - 186: 7.858 distance: 185 - 188: 39.273 distance: 186 - 187: 39.036 distance: 186 - 196: 29.817 distance: 188 - 189: 40.084 distance: 189 - 190: 34.758 distance: 189 - 191: 7.250 distance: 191 - 193: 4.047 distance: 193 - 194: 31.185 distance: 197 - 198: 7.362 distance: 197 - 200: 8.244 distance: 198 - 199: 31.207 distance: 198 - 205: 57.542 distance: 200 - 201: 34.785 distance: 201 - 202: 10.301 distance: 202 - 203: 40.535 distance: 202 - 204: 38.991 distance: 206 - 207: 21.409 distance: 206 - 209: 49.278 distance: 207 - 208: 12.853 distance: 209 - 210: 26.361 distance: 210 - 211: 39.786 distance: 212 - 213: 45.769 distance: 214 - 215: 21.745 distance: 215 - 216: 43.360 distance: 215 - 218: 31.755 distance: 216 - 217: 31.899 distance: 216 - 220: 28.991 distance: 218 - 219: 22.876 distance: 220 - 221: 3.961 distance: 221 - 222: 38.339 distance: 221 - 224: 50.285 distance: 224 - 225: 18.683 distance: 225 - 226: 17.572 distance: 226 - 227: 26.131 distance: 226 - 228: 30.621 distance: 230 - 231: 41.756 distance: 230 - 233: 32.304 distance: 231 - 232: 15.229 distance: 231 - 237: 31.414 distance: 233 - 234: 36.320 distance: 234 - 235: 42.286 distance: 234 - 236: 51.314 distance: 237 - 238: 42.025 distance: 238 - 239: 28.930 distance: 238 - 241: 45.819 distance: 239 - 240: 49.801 distance: 239 - 242: 24.337