Starting phenix.real_space_refine on Sat Feb 7 08:33:04 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_26787.cif Found real_map, /net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_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 { model { file = "/net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_26787.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_26787.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_26787.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7utr_26787/02_2026/7utr_26787.map" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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. Time to flip 47 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 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: 7.05, per 1000 atoms: 0.22 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.49 Conformation dependent library (CDL) restraints added in 1.1 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: 0.94 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: 4.67 Time building geometry restraints manager: 3.45 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: 0.00 - 1.61: 42958 1.61 - 3.22: 2525 3.22 - 4.84: 384 4.84 - 6.45: 211 6.45 - 8.06: 15 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: 0.490 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.430 Check model and map are aligned: 0.100 Set scattering table: 0.080 Process input model: 26.080 Find NCS groups from input model: 0.730 Set up NCS constraints: 0.070 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:1.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.350 ------------------------------------------------------------------------------- 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 33708 Z= 0.318 Angle : 0.923 8.059 46109 Z= 0.505 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -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 ARG 0.006 0.001 ARG E 520 TYR 0.034 0.003 TYR E 211 PHE 0.046 0.004 PHE E 45 TRP 0.019 0.002 TRP E 470 HIS 0.014 0.002 HIS E 234 Details of bonding type rmsd covalent geometry : bond 0.00757 (33700) covalent geometry : angle 0.91994 (46093) SS BOND : bond 0.00758 ( 8) SS BOND : angle 4.07671 ( 16) hydrogen bonds : bond 0.24011 ( 376) hydrogen bonds : angle 8.42308 ( 699) *********************** 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 to be fit. rotamer outliers: 23 poor density : 1794 time to evaluate : 1.047 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: 0.7677 (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: 0.8435 (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: 0.8347 (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: 0.8054 (t0) cc_final: 0.7728 (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: 0.8153 (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: 0.7620 (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: 0.7829 (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: 0.7417 (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: 0.8464 (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: 0.7298 (p) REVERT: A 232 ILE cc_start: 0.8964 (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: 0.8093 (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: 0.6190 (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: 0.7131 (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: 0.7537 (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: 0.8310 (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: 0.7636 (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: 0.7822 (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: 0.8469 (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: 0.8271 (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: 0.8343 (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: 0.7064 (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: 0.7819 (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: 0.7895 (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: 0.7261 (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: 0.7496 (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: 0.8289 (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: 0.7543 (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: 0.7224 (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: 0.7794 (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: 0.8500 (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: 0.8014 (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: 0.7895 (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: 0.7542 (tt0) cc_final: 0.7294 (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: 0.7937 (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: 0.6677 (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: 0.7129 (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: 0.8601 (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: 0.7967 (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: 0.7282 (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: 0.8694 (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: 0.8014 (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: 0.7681 (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: 0.2029 time to fit residues: 574.2966 Evaluate side-chains 1662 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 1650 time to evaluate : 1.056 ------------------------------------------------------------------------------- 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 197 optimal weight: 5.9990 chunk 388 optimal weight: 7.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 0.9980 chunk 132 optimal weight: 10.0000 chunk 261 optimal weight: 5.9990 chunk 248 optimal weight: 8.9990 chunk 207 optimal weight: 2.9990 chunk 401 optimal weight: 4.9990 chunk 155 optimal weight: 5.9990 chunk 244 optimal weight: 1.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- 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 426 ASN ** 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 384 HIS A 491 GLN ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 70 HIS ** 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 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 127 GLN D 143 GLN D 386 GLN I 127 GLN I 234 HIS I 446 ASN ** I 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 549 GLN B 93 ASN B 166 ASN ** B 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 242 GLN ** 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: 31 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.125622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.106900 restraints weight = 54815.929| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.111068 restraints weight = 24673.951| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.113774 restraints weight = 13814.649| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.115547 restraints weight = 8828.139| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.116619 restraints weight = 6273.173| |-----------------------------------------------------------------------------| r_work (final): 0.3395 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7296 moved from start: 0.1722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 33708 Z= 0.218 Angle : 0.631 7.355 46109 Z= 0.328 Chirality : 0.046 0.194 5018 Planarity : 0.005 0.068 6057 Dihedral : 6.727 67.410 4504 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 5.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 2.84 % Allowed : 13.99 % Favored : 83.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.74 (0.13), residues: 3911 helix: -0.57 (0.40), residues: 129 sheet: -0.43 (0.16), residues: 1006 loop : -0.49 (0.11), residues: 2776 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG G 408 TYR 0.033 0.002 TYR G 211 PHE 0.026 0.002 PHE E 353 TRP 0.013 0.001 TRP G 545 HIS 0.009 0.001 HIS F 222 Details of bonding type rmsd covalent geometry : bond 0.00455 (33700) covalent geometry : angle 0.62885 (46093) SS BOND : bond 0.00333 ( 8) SS BOND : angle 3.12945 ( 16) hydrogen bonds : bond 0.04169 ( 376) hydrogen bonds : angle 6.42197 ( 699) *********************** 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 1778 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 1679 time to evaluate : 1.153 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 52 LYS cc_start: 0.8472 (ttmm) cc_final: 0.8135 (ttmm) REVERT: G 60 GLU cc_start: 0.7676 (tt0) cc_final: 0.7239 (tt0) REVERT: G 79 TYR cc_start: 0.8560 (m-80) cc_final: 0.7861 (m-10) REVERT: G 87 MET cc_start: 0.7696 (tpp) cc_final: 0.7353 (tpp) REVERT: G 95 ASN cc_start: 0.7806 (m-40) cc_final: 0.7268 (m110) REVERT: G 101 ILE cc_start: 0.8317 (mt) cc_final: 0.8063 (mt) REVERT: G 112 VAL cc_start: 0.8290 (OUTLIER) cc_final: 0.8051 (t) REVERT: G 125 ASP cc_start: 0.7297 (m-30) cc_final: 0.7032 (m-30) REVERT: G 133 MET cc_start: 0.7437 (mmt) cc_final: 0.7193 (mmt) REVERT: G 142 GLU cc_start: 0.7880 (pt0) cc_final: 0.7559 (pt0) REVERT: G 144 GLU cc_start: 0.7305 (pm20) cc_final: 0.6976 (pm20) REVERT: G 150 LEU cc_start: 0.8485 (mp) cc_final: 0.8217 (mp) REVERT: G 173 LEU cc_start: 0.8460 (tp) cc_final: 0.8095 (tp) REVERT: G 174 MET cc_start: 0.7826 (mtp) cc_final: 0.7581 (mtp) REVERT: G 193 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7162 (mt-10) REVERT: G 207 PRO cc_start: 0.8876 (Cg_exo) cc_final: 0.8570 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7759 (t0) cc_final: 0.7342 (t0) REVERT: G 247 GLU cc_start: 0.7590 (mp0) cc_final: 0.7347 (mp0) REVERT: G 248 ASN cc_start: 0.7816 (t0) cc_final: 0.7508 (t0) REVERT: G 259 ASP cc_start: 0.6824 (m-30) cc_final: 0.6501 (m-30) REVERT: G 303 PHE cc_start: 0.8747 (m-80) cc_final: 0.8354 (m-80) REVERT: G 319 MET cc_start: 0.7795 (mmm) cc_final: 0.7458 (mmm) REVERT: G 335 GLU cc_start: 0.7043 (tt0) cc_final: 0.6666 (tt0) REVERT: G 350 GLN cc_start: 0.7852 (mt0) cc_final: 0.7069 (mt0) REVERT: G 380 PHE cc_start: 0.7786 (p90) cc_final: 0.7263 (p90) REVERT: G 382 ARG cc_start: 0.6367 (mtp180) cc_final: 0.6060 (mtp180) REVERT: G 396 GLU cc_start: 0.7504 (tt0) cc_final: 0.7139 (tt0) REVERT: G 409 TYR cc_start: 0.8272 (t80) cc_final: 0.8009 (t80) REVERT: G 417 ASN cc_start: 0.8321 (t0) cc_final: 0.7695 (t0) REVERT: G 419 ASN cc_start: 0.8600 (m110) cc_final: 0.7975 (m110) REVERT: G 445 THR cc_start: 0.8756 (p) cc_final: 0.8411 (m) REVERT: G 446 ASN cc_start: 0.8336 (m-40) cc_final: 0.7964 (m-40) REVERT: G 459 ASN cc_start: 0.8407 (t0) cc_final: 0.8158 (t0) REVERT: G 473 GLU cc_start: 0.7521 (tt0) cc_final: 0.7085 (tt0) REVERT: G 476 THR cc_start: 0.8663 (p) cc_final: 0.8357 (p) REVERT: G 511 ASP cc_start: 0.8371 (t0) cc_final: 0.8170 (t0) REVERT: G 530 LYS cc_start: 0.8202 (tmmt) cc_final: 0.7640 (ttmt) REVERT: G 532 LYS cc_start: 0.8307 (tttp) cc_final: 0.8031 (tttp) REVERT: G 538 LYS cc_start: 0.8051 (tttp) cc_final: 0.7660 (tttp) REVERT: G 569 MET cc_start: 0.7431 (tmm) cc_final: 0.7138 (tmm) REVERT: G 570 LYS cc_start: 0.8153 (ptpt) cc_final: 0.7903 (ptpt) REVERT: G 575 LYS cc_start: 0.7881 (mmtm) cc_final: 0.7306 (mmtm) REVERT: G 577 GLN cc_start: 0.7903 (mt0) cc_final: 0.7522 (mt0) REVERT: G 582 LYS cc_start: 0.8484 (pmtt) cc_final: 0.8143 (pmtt) REVERT: A 47 ASN cc_start: 0.7869 (t0) cc_final: 0.7594 (t0) REVERT: A 52 LYS cc_start: 0.8104 (ttmm) cc_final: 0.7750 (ttmm) REVERT: A 86 ASN cc_start: 0.8135 (p0) cc_final: 0.7877 (p0) REVERT: A 87 MET cc_start: 0.7941 (tpt) cc_final: 0.7668 (tpt) REVERT: A 111 LEU cc_start: 0.8610 (tp) cc_final: 0.8391 (tt) REVERT: A 113 ASP cc_start: 0.6991 (t0) cc_final: 0.6750 (t0) REVERT: A 135 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7354 (mt-10) REVERT: A 143 GLN cc_start: 0.7931 (mt0) cc_final: 0.7512 (mt0) REVERT: A 144 GLU cc_start: 0.6871 (OUTLIER) cc_final: 0.6521 (pm20) REVERT: A 147 ASN cc_start: 0.8447 (t0) cc_final: 0.8145 (t0) REVERT: A 150 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.8007 (mp) REVERT: A 151 LYS cc_start: 0.8043 (mtmm) cc_final: 0.7691 (mtmm) REVERT: A 180 ASN cc_start: 0.8445 (m110) cc_final: 0.8174 (m110) REVERT: A 183 MET cc_start: 0.7681 (mmm) cc_final: 0.7384 (mmm) REVERT: A 194 THR cc_start: 0.8560 (OUTLIER) cc_final: 0.8229 (p) REVERT: A 201 LYS cc_start: 0.8418 (mtpp) cc_final: 0.7997 (mtpp) REVERT: A 234 HIS cc_start: 0.7835 (m-70) cc_final: 0.7454 (m-70) REVERT: A 237 ASP cc_start: 0.7962 (t0) cc_final: 0.7265 (t0) REVERT: A 240 ASP cc_start: 0.7556 (m-30) cc_final: 0.7108 (m-30) REVERT: A 247 GLU cc_start: 0.7757 (mp0) cc_final: 0.7554 (mp0) REVERT: A 259 ASP cc_start: 0.7023 (m-30) cc_final: 0.6563 (m-30) REVERT: A 275 LEU cc_start: 0.8314 (mt) cc_final: 0.8022 (mp) REVERT: A 283 ARG cc_start: 0.8182 (mtt180) cc_final: 0.7634 (mtt90) REVERT: A 313 ARG cc_start: 0.8429 (mtt90) cc_final: 0.7836 (mtt90) REVERT: A 319 MET cc_start: 0.7650 (mtp) cc_final: 0.7131 (mtp) REVERT: A 332 ARG cc_start: 0.8158 (mmt180) cc_final: 0.7893 (mmt90) REVERT: A 335 GLU cc_start: 0.7246 (tt0) cc_final: 0.6814 (tt0) REVERT: A 345 PHE cc_start: 0.8151 (m-80) cc_final: 0.7621 (m-80) REVERT: A 346 GLU cc_start: 0.7231 (mt-10) cc_final: 0.6198 (mt-10) REVERT: A 353 PHE cc_start: 0.8453 (p90) cc_final: 0.8129 (p90) REVERT: A 386 GLN cc_start: 0.8067 (tt0) cc_final: 0.7851 (tt0) REVERT: A 400 TYR cc_start: 0.8343 (t80) cc_final: 0.7869 (t80) REVERT: A 419 ASN cc_start: 0.8499 (m-40) cc_final: 0.8214 (m-40) REVERT: A 427 ASP cc_start: 0.7830 (p0) cc_final: 0.7352 (p0) REVERT: A 430 LEU cc_start: 0.8536 (tp) cc_final: 0.8278 (tp) REVERT: A 433 THR cc_start: 0.8461 (p) cc_final: 0.8069 (t) REVERT: A 473 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6667 (mm-30) REVERT: A 497 GLN cc_start: 0.8002 (mt0) cc_final: 0.7799 (mp10) REVERT: A 510 TYR cc_start: 0.8095 (t80) cc_final: 0.7885 (t80) REVERT: A 519 SER cc_start: 0.8550 (t) cc_final: 0.8270 (t) REVERT: A 529 TRP cc_start: 0.8255 (t60) cc_final: 0.8035 (t60) REVERT: A 536 LYS cc_start: 0.7780 (ttpp) cc_final: 0.7506 (mtpp) REVERT: A 538 LYS cc_start: 0.8414 (ttmm) cc_final: 0.8147 (ttmm) REVERT: A 555 VAL cc_start: 0.8878 (t) cc_final: 0.8674 (p) REVERT: A 575 LYS cc_start: 0.7960 (mmtm) cc_final: 0.7516 (mmtm) REVERT: A 582 LYS cc_start: 0.8376 (mmmm) cc_final: 0.8111 (mmmm) REVERT: E 48 GLN cc_start: 0.8107 (mt0) cc_final: 0.7438 (mm-40) REVERT: E 52 LYS cc_start: 0.8349 (ttmm) cc_final: 0.8060 (ttmm) REVERT: E 68 LEU cc_start: 0.8475 (tp) cc_final: 0.8192 (tp) REVERT: E 73 MET cc_start: 0.7703 (ptt) cc_final: 0.7422 (ptt) REVERT: E 75 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7267 (mm-30) REVERT: E 100 ASP cc_start: 0.7401 (t0) cc_final: 0.6938 (t0) REVERT: E 129 ILE cc_start: 0.8878 (mt) cc_final: 0.8606 (mt) REVERT: E 131 ASN cc_start: 0.8032 (m-40) cc_final: 0.7703 (m-40) REVERT: E 142 GLU cc_start: 0.7549 (pt0) cc_final: 0.6953 (pt0) REVERT: E 144 GLU cc_start: 0.7641 (pt0) cc_final: 0.7244 (pt0) REVERT: E 173 LEU cc_start: 0.8314 (tp) cc_final: 0.8094 (tp) REVERT: E 178 ASP cc_start: 0.6957 (t0) cc_final: 0.6407 (t70) REVERT: E 191 ARG cc_start: 0.4668 (mtt180) cc_final: 0.2475 (mmt90) REVERT: E 198 TYR cc_start: 0.8450 (m-80) cc_final: 0.8162 (m-80) REVERT: E 201 LYS cc_start: 0.8679 (mtpp) cc_final: 0.8356 (mtpp) REVERT: E 211 TYR cc_start: 0.5721 (m-80) cc_final: 0.4672 (m-80) REVERT: E 213 GLN cc_start: 0.8341 (tm-30) cc_final: 0.7743 (tm-30) REVERT: E 214 TRP cc_start: 0.8595 (p90) cc_final: 0.7845 (p90) REVERT: E 240 ASP cc_start: 0.7357 (m-30) cc_final: 0.7138 (m-30) REVERT: E 247 GLU cc_start: 0.7284 (mp0) cc_final: 0.6981 (mp0) REVERT: E 259 ASP cc_start: 0.6820 (m-30) cc_final: 0.6273 (m-30) REVERT: E 314 ARG cc_start: 0.5404 (mtp180) cc_final: 0.2400 (tpt170) REVERT: E 316 VAL cc_start: 0.8398 (t) cc_final: 0.8075 (m) REVERT: E 321 ASN cc_start: 0.7941 (p0) cc_final: 0.7624 (p0) REVERT: E 342 TYR cc_start: 0.7555 (p90) cc_final: 0.7288 (p90) REVERT: E 346 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: E 387 LYS cc_start: 0.8621 (ttpt) cc_final: 0.8267 (ttpt) REVERT: E 396 GLU cc_start: 0.7348 (tt0) cc_final: 0.7040 (tt0) REVERT: E 413 ASP cc_start: 0.6676 (t0) cc_final: 0.6091 (t0) REVERT: E 416 GLN cc_start: 0.8401 (pt0) cc_final: 0.8008 (pt0) REVERT: E 420 PHE cc_start: 0.7950 (t80) cc_final: 0.7647 (t80) REVERT: E 444 TYR cc_start: 0.8038 (p90) cc_final: 0.7390 (p90) REVERT: E 473 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6895 (mm-30) REVERT: E 479 LYS cc_start: 0.8215 (mttm) cc_final: 0.7986 (mttm) REVERT: E 510 TYR cc_start: 0.8690 (t80) cc_final: 0.8484 (t80) REVERT: E 511 ASP cc_start: 0.7716 (m-30) cc_final: 0.7404 (m-30) REVERT: E 524 TYR cc_start: 0.8423 (p90) cc_final: 0.7600 (p90) REVERT: E 530 LYS cc_start: 0.8174 (ttpp) cc_final: 0.7950 (ttpp) REVERT: E 532 LYS cc_start: 0.8201 (ttpp) cc_final: 0.7973 (ttmm) REVERT: E 538 LYS cc_start: 0.8415 (ttmm) cc_final: 0.8006 (ttmm) REVERT: E 546 ASN cc_start: 0.8632 (p0) cc_final: 0.8327 (p0) REVERT: E 575 LYS cc_start: 0.8374 (mmtm) cc_final: 0.8132 (mmtm) REVERT: E 582 LYS cc_start: 0.3710 (tttt) cc_final: 0.2622 (ttmt) REVERT: F 52 LYS cc_start: 0.8692 (ttpp) cc_final: 0.8273 (ttpp) REVERT: F 73 MET cc_start: 0.7676 (ttp) cc_final: 0.7411 (ttp) REVERT: F 80 ARG cc_start: 0.5770 (mmt180) cc_final: 0.5447 (tpt170) REVERT: F 81 ARG cc_start: 0.6059 (ptp-170) cc_final: 0.4287 (ptp-170) REVERT: F 109 TRP cc_start: 0.8290 (m100) cc_final: 0.8077 (m100) REVERT: F 129 ILE cc_start: 0.9127 (mt) cc_final: 0.8204 (mt) REVERT: F 133 MET cc_start: 0.7616 (mpp) cc_final: 0.7378 (mpp) REVERT: F 145 ILE cc_start: 0.8861 (mt) cc_final: 0.8636 (mt) REVERT: F 166 ASN cc_start: 0.8492 (t0) cc_final: 0.8241 (t0) REVERT: F 186 THR cc_start: 0.8460 (p) cc_final: 0.8224 (p) REVERT: F 192 SER cc_start: 0.7892 (t) cc_final: 0.7682 (t) REVERT: F 201 LYS cc_start: 0.8269 (mtpt) cc_final: 0.7984 (mtpt) REVERT: F 210 TYR cc_start: 0.8200 (p90) cc_final: 0.7736 (p90) REVERT: F 213 GLN cc_start: 0.8323 (tm-30) cc_final: 0.7676 (tm-30) REVERT: F 230 THR cc_start: 0.8499 (m) cc_final: 0.8156 (p) REVERT: F 232 ILE cc_start: 0.8891 (pt) cc_final: 0.8401 (mm) REVERT: F 236 THR cc_start: 0.8598 (p) cc_final: 0.8272 (p) REVERT: F 240 ASP cc_start: 0.7942 (m-30) cc_final: 0.7650 (m-30) REVERT: F 254 LEU cc_start: 0.8394 (mp) cc_final: 0.8135 (mm) REVERT: F 265 THR cc_start: 0.8213 (m) cc_final: 0.7814 (p) REVERT: F 271 LYS cc_start: 0.8257 (mtpp) cc_final: 0.8032 (mtpp) REVERT: F 308 VAL cc_start: 0.8427 (m) cc_final: 0.8191 (p) REVERT: F 327 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7696 (mt-10) REVERT: F 350 GLN cc_start: 0.7874 (mt0) cc_final: 0.7136 (mt0) REVERT: F 354 LYS cc_start: 0.8429 (tppp) cc_final: 0.8101 (tppp) REVERT: F 380 PHE cc_start: 0.8086 (p90) cc_final: 0.7759 (p90) REVERT: F 382 ARG cc_start: 0.7677 (ptt180) cc_final: 0.7452 (ptt180) REVERT: F 393 GLU cc_start: 0.7957 (pt0) cc_final: 0.7702 (pt0) REVERT: F 396 GLU cc_start: 0.7492 (tt0) cc_final: 0.7176 (tt0) REVERT: F 403 HIS cc_start: 0.8157 (m-70) cc_final: 0.7927 (m-70) REVERT: F 411 GLU cc_start: 0.7885 (mp0) cc_final: 0.7554 (mp0) REVERT: F 413 ASP cc_start: 0.7063 (m-30) cc_final: 0.6724 (m-30) REVERT: F 416 GLN cc_start: 0.8328 (pt0) cc_final: 0.8114 (pt0) REVERT: F 428 ASN cc_start: 0.8290 (m-40) cc_final: 0.7941 (m-40) REVERT: F 431 LEU cc_start: 0.8385 (mt) cc_final: 0.8060 (mt) REVERT: F 448 PHE cc_start: 0.7925 (t80) cc_final: 0.7368 (t80) REVERT: F 451 TYR cc_start: 0.8847 (t80) cc_final: 0.8510 (t80) REVERT: F 470 TRP cc_start: 0.8255 (p90) cc_final: 0.7904 (p90) REVERT: F 473 GLU cc_start: 0.7386 (mm-30) cc_final: 0.6935 (mm-30) REVERT: F 479 LYS cc_start: 0.8622 (mttm) cc_final: 0.8403 (mttm) REVERT: F 491 GLN cc_start: 0.7903 (mm110) cc_final: 0.7273 (mm110) REVERT: F 501 LYS cc_start: 0.8127 (ttpt) cc_final: 0.7039 (ttpp) REVERT: F 511 ASP cc_start: 0.7410 (m-30) cc_final: 0.7193 (m-30) REVERT: F 527 PHE cc_start: 0.8505 (p90) cc_final: 0.8141 (p90) REVERT: F 536 LYS cc_start: 0.7969 (mtpp) cc_final: 0.7511 (mtpp) REVERT: F 550 GLN cc_start: 0.7866 (OUTLIER) cc_final: 0.7329 (mm-40) REVERT: F 560 ASN cc_start: 0.8136 (m-40) cc_final: 0.7856 (m110) REVERT: F 562 VAL cc_start: 0.8537 (m) cc_final: 0.8242 (p) REVERT: F 582 LYS cc_start: 0.8685 (ptmt) cc_final: 0.8408 (ptmt) REVERT: F 583 LEU cc_start: 0.9004 (tt) cc_final: 0.8727 (tp) REVERT: C 45 PHE cc_start: 0.8393 (t80) cc_final: 0.7989 (t80) REVERT: C 50 GLU cc_start: 0.7330 (mt-10) cc_final: 0.7070 (mt-10) REVERT: C 52 LYS cc_start: 0.8608 (tttm) cc_final: 0.8381 (tttm) REVERT: C 60 GLU cc_start: 0.7504 (tt0) cc_final: 0.7002 (tt0) REVERT: C 65 SER cc_start: 0.8320 (p) cc_final: 0.7864 (p) REVERT: C 71 LEU cc_start: 0.8504 (tp) cc_final: 0.8273 (tp) REVERT: C 75 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7431 (mt-10) REVERT: C 87 MET cc_start: 0.7686 (ttp) cc_final: 0.7442 (ttp) REVERT: C 95 ASN cc_start: 0.8117 (m-40) cc_final: 0.7466 (m-40) REVERT: C 98 LEU cc_start: 0.8083 (mt) cc_final: 0.7867 (mt) REVERT: C 113 ASP cc_start: 0.7390 (t0) cc_final: 0.7131 (t0) REVERT: C 141 PHE cc_start: 0.8334 (t80) cc_final: 0.7926 (t80) REVERT: C 142 GLU cc_start: 0.7125 (mt-10) cc_final: 0.6837 (mp0) REVERT: C 143 GLN cc_start: 0.7794 (mt0) cc_final: 0.7051 (mt0) REVERT: C 144 GLU cc_start: 0.7341 (mt-10) cc_final: 0.6836 (mt-10) REVERT: C 151 LYS cc_start: 0.8339 (mttm) cc_final: 0.8034 (mttm) REVERT: C 154 SER cc_start: 0.8535 (t) cc_final: 0.8182 (p) REVERT: C 174 MET cc_start: 0.7169 (mtp) cc_final: 0.6865 (mtp) REVERT: C 183 MET cc_start: 0.7641 (mmm) cc_final: 0.7364 (mmm) REVERT: C 190 MET cc_start: 0.7768 (tpp) cc_final: 0.7194 (tpp) REVERT: C 201 LYS cc_start: 0.8568 (mtpt) cc_final: 0.8295 (mtpt) REVERT: C 215 ASP cc_start: 0.6800 (m-30) cc_final: 0.6256 (m-30) REVERT: C 237 ASP cc_start: 0.7349 (t0) cc_final: 0.6938 (t0) REVERT: C 248 ASN cc_start: 0.8059 (m-40) cc_final: 0.7768 (m-40) REVERT: C 393 GLU cc_start: 0.7045 (pt0) cc_final: 0.6840 (pt0) REVERT: C 492 ASN cc_start: 0.7464 (t0) cc_final: 0.7054 (t0) REVERT: C 501 LYS cc_start: 0.8754 (ttpt) cc_final: 0.8534 (ttpt) REVERT: C 520 ARG cc_start: 0.8242 (mtm-85) cc_final: 0.7972 (mtm-85) REVERT: C 558 GLN cc_start: 0.8256 (pt0) cc_final: 0.8001 (pt0) REVERT: D 49 THR cc_start: 0.7890 (p) cc_final: 0.7389 (p) REVERT: D 51 PHE cc_start: 0.8271 (m-80) cc_final: 0.8024 (m-10) REVERT: D 52 LYS cc_start: 0.8611 (ttmm) cc_final: 0.8278 (ttmm) REVERT: D 60 GLU cc_start: 0.7223 (tt0) cc_final: 0.6824 (tt0) REVERT: D 62 THR cc_start: 0.7626 (OUTLIER) cc_final: 0.7243 (t) REVERT: D 75 GLU cc_start: 0.7432 (mt-10) cc_final: 0.7092 (mt-10) REVERT: D 89 LYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8298 (ttmt) REVERT: D 98 LEU cc_start: 0.8193 (mm) cc_final: 0.7939 (mm) REVERT: D 125 ASP cc_start: 0.7045 (m-30) cc_final: 0.6688 (m-30) REVERT: D 129 ILE cc_start: 0.8597 (mt) cc_final: 0.8196 (mt) REVERT: D 133 MET cc_start: 0.7225 (mmt) cc_final: 0.6996 (mmt) REVERT: D 134 SER cc_start: 0.8477 (p) cc_final: 0.8184 (p) REVERT: D 142 GLU cc_start: 0.7754 (pt0) cc_final: 0.7195 (pt0) REVERT: D 153 VAL cc_start: 0.9117 (t) cc_final: 0.8541 (t) REVERT: D 163 LYS cc_start: 0.8279 (mttt) cc_final: 0.8008 (mttt) REVERT: D 166 ASN cc_start: 0.7568 (m-40) cc_final: 0.7355 (m-40) REVERT: D 174 MET cc_start: 0.7784 (mtp) cc_final: 0.7481 (mtp) REVERT: D 180 ASN cc_start: 0.7948 (t0) cc_final: 0.7587 (t0) REVERT: D 181 ASN cc_start: 0.8216 (m-40) cc_final: 0.8009 (m-40) REVERT: D 193 GLU cc_start: 0.6980 (tp30) cc_final: 0.6604 (tp30) REVERT: D 210 TYR cc_start: 0.8169 (p90) cc_final: 0.7922 (p90) REVERT: D 241 VAL cc_start: 0.8032 (t) cc_final: 0.7773 (p) REVERT: D 242 GLN cc_start: 0.7963 (tt0) cc_final: 0.7690 (tt0) REVERT: D 259 ASP cc_start: 0.6547 (m-30) cc_final: 0.6099 (m-30) REVERT: D 269 ASP cc_start: 0.7103 (p0) cc_final: 0.6829 (p0) REVERT: D 271 LYS cc_start: 0.8196 (mtpp) cc_final: 0.7906 (mtpp) REVERT: D 377 ARG cc_start: 0.8387 (ttt90) cc_final: 0.7222 (ttt90) REVERT: D 380 PHE cc_start: 0.7889 (p90) cc_final: 0.7409 (p90) REVERT: D 382 ARG cc_start: 0.7767 (mtm-85) cc_final: 0.7363 (mtm-85) REVERT: D 387 LYS cc_start: 0.8646 (ttmt) cc_final: 0.8418 (ttmt) REVERT: D 396 GLU cc_start: 0.7607 (tt0) cc_final: 0.7065 (tt0) REVERT: D 471 ASP cc_start: 0.6682 (t0) cc_final: 0.6429 (t0) REVERT: D 501 LYS cc_start: 0.8399 (ttpt) cc_final: 0.8169 (ttpp) REVERT: D 505 ASN cc_start: 0.7734 (t0) cc_final: 0.7235 (t0) REVERT: D 511 ASP cc_start: 0.7790 (m-30) cc_final: 0.7572 (m-30) REVERT: D 520 ARG cc_start: 0.8501 (mpp80) cc_final: 0.8008 (mpp80) REVERT: D 535 PHE cc_start: 0.8579 (m-80) cc_final: 0.8333 (m-80) REVERT: D 536 LYS cc_start: 0.8161 (ttpp) cc_final: 0.7838 (ttpp) REVERT: D 550 GLN cc_start: 0.7580 (mm-40) cc_final: 0.7221 (mm-40) REVERT: D 551 MET cc_start: 0.7012 (ttt) cc_final: 0.6771 (ttt) REVERT: D 569 MET cc_start: 0.7004 (mmm) cc_final: 0.6761 (mmm) REVERT: D 570 LYS cc_start: 0.8310 (ptpt) cc_final: 0.7915 (ptpt) REVERT: D 574 GLU cc_start: 0.7183 (mm-30) cc_final: 0.6466 (mm-30) REVERT: I 59 VAL cc_start: 0.8622 (p) cc_final: 0.8417 (p) REVERT: I 67 ARG cc_start: 0.8155 (mmt-90) cc_final: 0.7932 (mmt-90) REVERT: I 70 HIS cc_start: 0.8182 (t-90) cc_final: 0.7971 (t-170) REVERT: I 80 ARG cc_start: 0.6239 (mtp85) cc_final: 0.5825 (ttt90) REVERT: I 89 LYS cc_start: 0.8485 (tppt) cc_final: 0.8127 (tppt) REVERT: I 98 LEU cc_start: 0.7933 (mm) cc_final: 0.7710 (mm) REVERT: I 115 ASN cc_start: 0.8336 (t0) cc_final: 0.8012 (t0) REVERT: I 122 ASN cc_start: 0.8020 (p0) cc_final: 0.7657 (p0) REVERT: I 128 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8673 (tt) REVERT: I 133 MET cc_start: 0.7838 (mmt) cc_final: 0.7517 (mmt) REVERT: I 135 GLU cc_start: 0.6929 (mp0) cc_final: 0.6677 (mp0) REVERT: I 144 GLU cc_start: 0.7813 (pt0) cc_final: 0.7570 (pt0) REVERT: I 146 PHE cc_start: 0.8203 (p90) cc_final: 0.7823 (p90) REVERT: I 147 ASN cc_start: 0.8202 (m-40) cc_final: 0.7967 (m-40) REVERT: I 165 TYR cc_start: 0.8340 (m-80) cc_final: 0.8099 (m-10) REVERT: I 177 LEU cc_start: 0.8468 (tp) cc_final: 0.8168 (tp) REVERT: I 185 PHE cc_start: 0.8028 (t80) cc_final: 0.7497 (t80) REVERT: I 192 SER cc_start: 0.8095 (t) cc_final: 0.7865 (t) REVERT: I 198 TYR cc_start: 0.8051 (m-80) cc_final: 0.7675 (m-80) REVERT: I 201 LYS cc_start: 0.8777 (mtpt) cc_final: 0.8409 (mtpt) REVERT: I 209 ARG cc_start: 0.3302 (mtt180) cc_final: 0.2218 (ptm160) REVERT: I 246 ILE cc_start: 0.9032 (mm) cc_final: 0.8782 (mt) REVERT: I 260 GLU cc_start: 0.6788 (tt0) cc_final: 0.6570 (tt0) REVERT: I 283 ARG cc_start: 0.7868 (tpp80) cc_final: 0.7557 (tpp80) REVERT: I 310 GLN cc_start: 0.8097 (mt0) cc_final: 0.7625 (mt0) REVERT: I 319 MET cc_start: 0.7057 (mtp) cc_final: 0.6720 (mtp) REVERT: I 327 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7270 (mm-30) REVERT: I 338 TYR cc_start: 0.8439 (p90) cc_final: 0.8220 (p90) REVERT: I 377 ARG cc_start: 0.8471 (ttt90) cc_final: 0.8155 (ttt90) REVERT: I 382 ARG cc_start: 0.8214 (mtm-85) cc_final: 0.7986 (mtm-85) REVERT: I 396 GLU cc_start: 0.7348 (tt0) cc_final: 0.6960 (tt0) REVERT: I 397 ARG cc_start: 0.5616 (mtp180) cc_final: 0.5242 (mtp180) REVERT: I 414 TRP cc_start: 0.8357 (p-90) cc_final: 0.6627 (p-90) REVERT: I 415 ILE cc_start: 0.8319 (mt) cc_final: 0.7583 (mt) REVERT: I 427 ASP cc_start: 0.8008 (t0) cc_final: 0.7726 (t0) REVERT: I 436 ILE cc_start: 0.8573 (mm) cc_final: 0.8248 (mm) REVERT: I 463 VAL cc_start: 0.8586 (OUTLIER) cc_final: 0.8274 (m) REVERT: I 501 LYS cc_start: 0.8040 (tmmm) cc_final: 0.7835 (ttpp) REVERT: I 524 TYR cc_start: 0.7909 (p90) cc_final: 0.7572 (p90) REVERT: I 526 ASP cc_start: 0.7270 (m-30) cc_final: 0.7016 (m-30) REVERT: I 529 TRP cc_start: 0.8211 (t60) cc_final: 0.7976 (t60) REVERT: I 532 LYS cc_start: 0.8127 (ttmm) cc_final: 0.7746 (ttmm) REVERT: I 533 LEU cc_start: 0.8521 (tp) cc_final: 0.8302 (tp) REVERT: I 536 LYS cc_start: 0.8104 (tttm) cc_final: 0.7762 (mtpp) REVERT: I 549 GLN cc_start: 0.7874 (tt0) cc_final: 0.6600 (tt0) REVERT: I 554 ASN cc_start: 0.8057 (p0) cc_final: 0.7631 (p0) REVERT: I 559 PHE cc_start: 0.8701 (m-80) cc_final: 0.8495 (m-10) REVERT: I 574 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7486 (mm-30) REVERT: I 582 LYS cc_start: 0.8243 (pttm) cc_final: 0.8021 (pttm) REVERT: B 52 LYS cc_start: 0.8379 (ttmm) cc_final: 0.8000 (ttmm) REVERT: B 64 ASN cc_start: 0.8076 (m-40) cc_final: 0.7584 (m-40) REVERT: B 92 VAL cc_start: 0.8404 (t) cc_final: 0.8051 (p) REVERT: B 93 ASN cc_start: 0.7894 (m-40) cc_final: 0.7594 (m-40) REVERT: B 113 ASP cc_start: 0.7271 (t0) cc_final: 0.6771 (t0) REVERT: B 125 ASP cc_start: 0.7415 (m-30) cc_final: 0.7024 (m-30) REVERT: B 127 GLN cc_start: 0.7797 (tt0) cc_final: 0.7269 (tt0) REVERT: B 131 ASN cc_start: 0.7827 (m-40) cc_final: 0.7445 (m110) REVERT: B 132 THR cc_start: 0.8064 (m) cc_final: 0.7069 (t) REVERT: B 142 GLU cc_start: 0.7686 (pt0) cc_final: 0.7365 (pt0) REVERT: B 144 GLU cc_start: 0.7479 (pm20) cc_final: 0.6945 (pm20) REVERT: B 145 ILE cc_start: 0.8898 (mm) cc_final: 0.8642 (mm) REVERT: B 150 LEU cc_start: 0.8679 (mp) cc_final: 0.8428 (mp) REVERT: B 163 LYS cc_start: 0.8679 (mttt) cc_final: 0.8326 (mttt) REVERT: B 178 ASP cc_start: 0.6572 (t0) cc_final: 0.6168 (t0) REVERT: B 201 LYS cc_start: 0.8436 (mtpt) cc_final: 0.8101 (mtpt) REVERT: B 210 TYR cc_start: 0.8327 (p90) cc_final: 0.7583 (p90) REVERT: B 213 GLN cc_start: 0.8135 (tm-30) cc_final: 0.7038 (tm-30) REVERT: B 215 ASP cc_start: 0.6994 (m-30) cc_final: 0.6640 (m-30) REVERT: B 237 ASP cc_start: 0.8464 (t0) cc_final: 0.8093 (t0) REVERT: B 239 ASP cc_start: 0.7458 (m-30) cc_final: 0.6776 (m-30) REVERT: B 274 ARG cc_start: 0.8080 (mtt-85) cc_final: 0.7553 (mtt-85) REVERT: B 277 HIS cc_start: 0.8298 (p90) cc_final: 0.7986 (p-80) REVERT: B 319 MET cc_start: 0.2607 (mmt) cc_final: 0.2314 (mmt) REVERT: B 342 TYR cc_start: 0.7560 (p90) cc_final: 0.7232 (p90) REVERT: B 350 GLN cc_start: 0.8098 (mm-40) cc_final: 0.7736 (mm-40) REVERT: B 353 PHE cc_start: 0.7972 (p90) cc_final: 0.7649 (p90) REVERT: B 377 ARG cc_start: 0.8444 (tpt170) cc_final: 0.8055 (tpt-90) REVERT: B 386 GLN cc_start: 0.7558 (tt0) cc_final: 0.7311 (tt0) REVERT: B 387 LYS cc_start: 0.8598 (ttpt) cc_final: 0.7933 (ttmm) REVERT: B 397 ARG cc_start: 0.8564 (ptp90) cc_final: 0.8295 (ptp-170) REVERT: B 411 GLU cc_start: 0.7751 (mp0) cc_final: 0.7456 (mp0) REVERT: B 417 ASN cc_start: 0.7918 (t0) cc_final: 0.7533 (t0) REVERT: B 439 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.7914 (mttt) REVERT: B 473 GLU cc_start: 0.7398 (tt0) cc_final: 0.7080 (tt0) REVERT: B 479 LYS cc_start: 0.8575 (mttm) cc_final: 0.8140 (mttm) REVERT: B 510 TYR cc_start: 0.8103 (t80) cc_final: 0.7585 (t80) REVERT: B 524 TYR cc_start: 0.8493 (p90) cc_final: 0.8234 (p90) REVERT: B 530 LYS cc_start: 0.8501 (ptmt) cc_final: 0.7762 (ptmt) REVERT: B 550 GLN cc_start: 0.8492 (mm-40) cc_final: 0.8029 (mm-40) REVERT: B 570 LYS cc_start: 0.8067 (ptpt) cc_final: 0.7201 (ptpt) REVERT: B 574 GLU cc_start: 0.6987 (mm-30) cc_final: 0.6679 (mm-30) outliers start: 99 outliers final: 56 residues processed: 1716 average time/residue: 0.2060 time to fit residues: 558.0624 Evaluate side-chains 1703 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 1636 time to evaluate : 1.009 ------------------------------------------------------------------------------- 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 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 526 ASP Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 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 83 VAL 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 128 LEU Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 203 THR Chi-restraints excluded: chain I residue 206 THR Chi-restraints excluded: chain I residue 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 293 optimal weight: 20.0000 chunk 387 optimal weight: 10.0000 chunk 58 optimal weight: 10.0000 chunk 311 optimal weight: 2.9990 chunk 143 optimal weight: 0.3980 chunk 189 optimal weight: 10.0000 chunk 119 optimal weight: 10.0000 chunk 180 optimal weight: 10.0000 chunk 103 optimal weight: 9.9990 chunk 276 optimal weight: 30.0000 chunk 99 optimal weight: 6.9990 overall best weight: 6.0790 ------------------------------------------------------------------------------- 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 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 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 A 492 ASN ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 102 HIS E 127 GLN E 248 ASN E 296 GLN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 248 ASN F 280 GLN ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 419 ASN C 48 GLN C 242 GLN D 70 HIS D 468 GLN D 485 ASN I 48 GLN ** I 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 127 GLN I 143 GLN I 428 ASN I 446 ASN I 492 ASN ** I 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS B 282 ASN B 383 GLN B 403 HIS B 468 GLN B 483 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.120455 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3172 r_free = 0.3172 target = 0.101773 restraints weight = 55710.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.105927 restraints weight = 25104.806| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.108577 restraints weight = 14031.821| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.110370 restraints weight = 9037.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 44)----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.111577 restraints weight = 6398.601| |-----------------------------------------------------------------------------| r_work (final): 0.3329 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7333 moved from start: 0.2327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.091 33708 Z= 0.363 Angle : 0.677 9.283 46109 Z= 0.354 Chirality : 0.049 0.201 5018 Planarity : 0.006 0.071 6057 Dihedral : 6.378 55.789 4486 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 3.81 % Allowed : 17.63 % Favored : 78.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.93 (0.13), residues: 3911 helix: -0.45 (0.41), residues: 129 sheet: -0.63 (0.16), residues: 1021 loop : -0.60 (0.11), residues: 2761 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG G 408 TYR 0.047 0.003 TYR G 211 PHE 0.034 0.003 PHE D 353 TRP 0.021 0.002 TRP G 545 HIS 0.009 0.001 HIS D 70 Details of bonding type rmsd covalent geometry : bond 0.00751 (33700) covalent geometry : angle 0.67385 (46093) SS BOND : bond 0.00474 ( 8) SS BOND : angle 3.62734 ( 16) hydrogen bonds : bond 0.04303 ( 376) hydrogen bonds : angle 6.25051 ( 699) *********************** 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 1801 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 133 poor density : 1668 time to evaluate : 1.100 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 44 THR cc_start: 0.8480 (p) cc_final: 0.8161 (p) REVERT: G 51 PHE cc_start: 0.7835 (m-80) cc_final: 0.7596 (m-80) REVERT: G 60 GLU cc_start: 0.7727 (tt0) cc_final: 0.7307 (tt0) REVERT: G 79 TYR cc_start: 0.8660 (m-80) cc_final: 0.8082 (m-10) REVERT: G 87 MET cc_start: 0.7749 (tpp) cc_final: 0.7457 (tpp) REVERT: G 95 ASN cc_start: 0.7921 (m-40) cc_final: 0.7383 (m110) REVERT: G 100 ASP cc_start: 0.7095 (m-30) cc_final: 0.6628 (m-30) REVERT: G 101 ILE cc_start: 0.8377 (mt) cc_final: 0.8083 (mt) REVERT: G 112 VAL cc_start: 0.8307 (OUTLIER) cc_final: 0.8053 (t) REVERT: G 125 ASP cc_start: 0.7421 (m-30) cc_final: 0.7037 (m-30) REVERT: G 142 GLU cc_start: 0.7972 (pt0) cc_final: 0.7599 (pt0) REVERT: G 143 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7731 (mt0) REVERT: G 144 GLU cc_start: 0.7361 (pm20) cc_final: 0.7010 (pm20) REVERT: G 150 LEU cc_start: 0.8623 (mp) cc_final: 0.8408 (mp) REVERT: G 173 LEU cc_start: 0.8495 (tp) cc_final: 0.8237 (tp) REVERT: G 174 MET cc_start: 0.7815 (mtp) cc_final: 0.6692 (mtp) REVERT: G 207 PRO cc_start: 0.8851 (Cg_exo) cc_final: 0.8527 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7832 (t0) cc_final: 0.7459 (t0) REVERT: G 247 GLU cc_start: 0.7673 (mp0) cc_final: 0.7406 (mp0) REVERT: G 248 ASN cc_start: 0.7885 (t0) cc_final: 0.7676 (t0) REVERT: G 259 ASP cc_start: 0.6829 (m-30) cc_final: 0.6560 (m-30) REVERT: G 297 SER cc_start: 0.8096 (p) cc_final: 0.7865 (p) REVERT: G 303 PHE cc_start: 0.8786 (m-80) cc_final: 0.8407 (m-80) REVERT: G 316 VAL cc_start: 0.8800 (t) cc_final: 0.8551 (t) REVERT: G 319 MET cc_start: 0.7883 (mmm) cc_final: 0.7256 (mmm) REVERT: G 335 GLU cc_start: 0.7059 (tt0) cc_final: 0.6546 (tt0) REVERT: G 350 GLN cc_start: 0.7962 (mt0) cc_final: 0.7219 (mt0) REVERT: G 380 PHE cc_start: 0.7860 (p90) cc_final: 0.7337 (p90) REVERT: G 382 ARG cc_start: 0.6232 (mtp180) cc_final: 0.5613 (mtp180) REVERT: G 383 GLN cc_start: 0.7826 (mt0) cc_final: 0.7486 (mt0) REVERT: G 396 GLU cc_start: 0.7645 (tt0) cc_final: 0.7336 (tt0) REVERT: G 417 ASN cc_start: 0.8342 (t0) cc_final: 0.7759 (t0) REVERT: G 419 ASN cc_start: 0.8658 (m110) cc_final: 0.7972 (m-40) REVERT: G 446 ASN cc_start: 0.8382 (m-40) cc_final: 0.7966 (m-40) REVERT: G 457 LEU cc_start: 0.7899 (mt) cc_final: 0.7681 (mt) REVERT: G 475 ASP cc_start: 0.8313 (t0) cc_final: 0.7574 (t0) REVERT: G 476 THR cc_start: 0.8659 (p) cc_final: 0.8378 (t) REVERT: G 501 LYS cc_start: 0.8374 (tttt) cc_final: 0.7315 (ttpp) REVERT: G 510 TYR cc_start: 0.8359 (t80) cc_final: 0.8136 (t80) REVERT: G 530 LYS cc_start: 0.8230 (tmmt) cc_final: 0.7470 (ttmt) REVERT: G 538 LYS cc_start: 0.8075 (tttp) cc_final: 0.7669 (tttp) REVERT: G 569 MET cc_start: 0.7436 (tmm) cc_final: 0.7163 (tmm) REVERT: G 570 LYS cc_start: 0.8209 (ptpt) cc_final: 0.7612 (ptpt) REVERT: G 575 LYS cc_start: 0.7918 (mmtm) cc_final: 0.7357 (mmtm) REVERT: G 577 GLN cc_start: 0.7957 (mt0) cc_final: 0.7537 (mt0) REVERT: G 582 LYS cc_start: 0.8560 (pmtt) cc_final: 0.8207 (pmtt) REVERT: A 47 ASN cc_start: 0.8022 (t0) cc_final: 0.7652 (t0) REVERT: A 52 LYS cc_start: 0.8189 (ttmm) cc_final: 0.7783 (ttmm) REVERT: A 77 GLU cc_start: 0.7382 (mp0) cc_final: 0.6239 (mp0) REVERT: A 87 MET cc_start: 0.7961 (tpt) cc_final: 0.7709 (tpt) REVERT: A 113 ASP cc_start: 0.7014 (t0) cc_final: 0.6755 (t0) REVERT: A 115 ASN cc_start: 0.8112 (OUTLIER) cc_final: 0.7553 (m-40) REVERT: A 127 GLN cc_start: 0.8304 (tt0) cc_final: 0.8078 (tt0) REVERT: A 128 LEU cc_start: 0.8654 (tp) cc_final: 0.8243 (mm) REVERT: A 131 ASN cc_start: 0.8069 (m-40) cc_final: 0.7762 (t0) REVERT: A 144 GLU cc_start: 0.6977 (OUTLIER) cc_final: 0.6677 (pm20) REVERT: A 147 ASN cc_start: 0.8514 (t0) cc_final: 0.8145 (t0) REVERT: A 150 LEU cc_start: 0.8421 (OUTLIER) cc_final: 0.8099 (mp) REVERT: A 151 LYS cc_start: 0.8114 (mtmm) cc_final: 0.7713 (mtmm) REVERT: A 183 MET cc_start: 0.7797 (mmm) cc_final: 0.7486 (mmm) REVERT: A 194 THR cc_start: 0.8614 (OUTLIER) cc_final: 0.8390 (p) REVERT: A 201 LYS cc_start: 0.8475 (mtpp) cc_final: 0.8049 (mtpp) REVERT: A 237 ASP cc_start: 0.8226 (t0) cc_final: 0.7635 (t0) REVERT: A 244 TYR cc_start: 0.7808 (m-80) cc_final: 0.7504 (m-80) REVERT: A 247 GLU cc_start: 0.7786 (mp0) cc_final: 0.7539 (mp0) REVERT: A 256 ARG cc_start: 0.8093 (OUTLIER) cc_final: 0.7650 (tpp80) REVERT: A 259 ASP cc_start: 0.7094 (m-30) cc_final: 0.6758 (m-30) REVERT: A 275 LEU cc_start: 0.8463 (mt) cc_final: 0.8221 (mp) REVERT: A 312 LYS cc_start: 0.8685 (mmmm) cc_final: 0.8241 (mmmm) REVERT: A 319 MET cc_start: 0.7719 (mtp) cc_final: 0.7167 (mtp) REVERT: A 335 GLU cc_start: 0.7288 (tt0) cc_final: 0.6801 (tt0) REVERT: A 343 TYR cc_start: 0.8284 (m-80) cc_final: 0.7933 (m-80) REVERT: A 345 PHE cc_start: 0.8178 (m-80) cc_final: 0.7691 (m-80) REVERT: A 346 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6148 (mt-10) REVERT: A 350 GLN cc_start: 0.8384 (OUTLIER) cc_final: 0.8086 (mt0) REVERT: A 353 PHE cc_start: 0.8270 (p90) cc_final: 0.7948 (p90) REVERT: A 384 HIS cc_start: 0.8197 (m-70) cc_final: 0.7974 (m-70) REVERT: A 397 ARG cc_start: 0.8275 (mtm-85) cc_final: 0.8060 (mtt90) REVERT: A 400 TYR cc_start: 0.8321 (t80) cc_final: 0.7801 (t80) REVERT: A 404 GLN cc_start: 0.7618 (pt0) cc_final: 0.6764 (tt0) REVERT: A 419 ASN cc_start: 0.8583 (m-40) cc_final: 0.8328 (m-40) REVERT: A 427 ASP cc_start: 0.7718 (p0) cc_final: 0.7131 (p0) REVERT: A 430 LEU cc_start: 0.8559 (tp) cc_final: 0.8327 (tp) REVERT: A 433 THR cc_start: 0.8460 (p) cc_final: 0.8048 (t) REVERT: A 458 ASN cc_start: 0.7732 (t0) cc_final: 0.6888 (t0) REVERT: A 473 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6608 (mm-30) REVERT: A 519 SER cc_start: 0.8702 (t) cc_final: 0.8170 (p) REVERT: A 520 ARG cc_start: 0.7913 (mpp80) cc_final: 0.7159 (mpp80) REVERT: A 524 TYR cc_start: 0.8407 (p90) cc_final: 0.7689 (p90) REVERT: A 538 LYS cc_start: 0.8405 (ttmm) cc_final: 0.8033 (ttmm) REVERT: A 575 LYS cc_start: 0.8083 (mmtm) cc_final: 0.7581 (mmtm) REVERT: E 48 GLN cc_start: 0.8101 (mt0) cc_final: 0.7711 (mm-40) REVERT: E 52 LYS cc_start: 0.8477 (ttmm) cc_final: 0.8183 (ttmm) REVERT: E 68 LEU cc_start: 0.8419 (tp) cc_final: 0.8185 (tp) REVERT: E 73 MET cc_start: 0.7602 (ptt) cc_final: 0.7338 (ptt) REVERT: E 75 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7276 (mm-30) REVERT: E 100 ASP cc_start: 0.7439 (t0) cc_final: 0.6922 (t0) REVERT: E 131 ASN cc_start: 0.8179 (m-40) cc_final: 0.7826 (m-40) REVERT: E 142 GLU cc_start: 0.7520 (pt0) cc_final: 0.6929 (pt0) REVERT: E 144 GLU cc_start: 0.7717 (pt0) cc_final: 0.7404 (pt0) REVERT: E 173 LEU cc_start: 0.8410 (tp) cc_final: 0.8156 (tt) REVERT: E 178 ASP cc_start: 0.6823 (t0) cc_final: 0.6366 (t70) REVERT: E 191 ARG cc_start: 0.4714 (mtt180) cc_final: 0.3166 (mmt90) REVERT: E 193 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6590 (mp0) REVERT: E 198 TYR cc_start: 0.8533 (m-80) cc_final: 0.8155 (m-80) REVERT: E 201 LYS cc_start: 0.8675 (mtpp) cc_final: 0.8331 (mtpp) REVERT: E 211 TYR cc_start: 0.5952 (m-80) cc_final: 0.4426 (m-10) REVERT: E 213 GLN cc_start: 0.8300 (tm-30) cc_final: 0.7610 (tm-30) REVERT: E 214 TRP cc_start: 0.8668 (p90) cc_final: 0.7894 (p90) REVERT: E 247 GLU cc_start: 0.7354 (mp0) cc_final: 0.7015 (mp0) REVERT: E 259 ASP cc_start: 0.6930 (m-30) cc_final: 0.6434 (m-30) REVERT: E 314 ARG cc_start: 0.5670 (mtp180) cc_final: 0.2631 (tpt90) REVERT: E 321 ASN cc_start: 0.7912 (p0) cc_final: 0.7603 (p0) REVERT: E 386 GLN cc_start: 0.7937 (tt0) cc_final: 0.7707 (tt0) REVERT: E 387 LYS cc_start: 0.8591 (ttpt) cc_final: 0.8241 (ttpt) REVERT: E 411 GLU cc_start: 0.7917 (mp0) cc_final: 0.7478 (mp0) REVERT: E 413 ASP cc_start: 0.6066 (t0) cc_final: 0.5620 (t0) REVERT: E 416 GLN cc_start: 0.8418 (pt0) cc_final: 0.8008 (pt0) REVERT: E 420 PHE cc_start: 0.8075 (t80) cc_final: 0.7740 (t80) REVERT: E 451 TYR cc_start: 0.3756 (OUTLIER) cc_final: 0.0975 (t80) REVERT: E 473 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7009 (mm-30) REVERT: E 501 LYS cc_start: 0.8286 (tttt) cc_final: 0.7987 (ttpp) REVERT: E 510 TYR cc_start: 0.8694 (t80) cc_final: 0.8491 (t80) REVERT: E 524 TYR cc_start: 0.8412 (p90) cc_final: 0.7296 (p90) REVERT: E 530 LYS cc_start: 0.8308 (ttpp) cc_final: 0.8034 (ttpp) REVERT: E 538 LYS cc_start: 0.8376 (ttmm) cc_final: 0.8054 (ttmm) REVERT: E 544 THR cc_start: 0.7688 (p) cc_final: 0.7381 (p) REVERT: E 546 ASN cc_start: 0.8593 (p0) cc_final: 0.8075 (p0) REVERT: E 575 LYS cc_start: 0.8449 (mmtm) cc_final: 0.8231 (mmtm) REVERT: E 582 LYS cc_start: 0.3745 (tttt) cc_final: 0.2571 (tttt) REVERT: F 52 LYS cc_start: 0.8674 (ttpp) cc_final: 0.8191 (ttpp) REVERT: F 80 ARG cc_start: 0.5701 (mmt180) cc_final: 0.5084 (tpt90) REVERT: F 81 ARG cc_start: 0.5839 (ptp-170) cc_final: 0.3922 (ptp-170) REVERT: F 127 GLN cc_start: 0.8214 (tp40) cc_final: 0.7670 (tp-100) REVERT: F 129 ILE cc_start: 0.9138 (mt) cc_final: 0.8186 (mt) REVERT: F 133 MET cc_start: 0.7588 (mpp) cc_final: 0.7285 (mpp) REVERT: F 166 ASN cc_start: 0.8521 (t0) cc_final: 0.8071 (t0) REVERT: F 173 LEU cc_start: 0.8559 (tp) cc_final: 0.8299 (tp) REVERT: F 186 THR cc_start: 0.8493 (p) cc_final: 0.8257 (p) REVERT: F 192 SER cc_start: 0.8098 (t) cc_final: 0.7885 (t) REVERT: F 201 LYS cc_start: 0.8231 (mtpt) cc_final: 0.7980 (mtpt) REVERT: F 213 GLN cc_start: 0.8352 (tm-30) cc_final: 0.7606 (tm-30) REVERT: F 230 THR cc_start: 0.8525 (OUTLIER) cc_final: 0.8043 (p) REVERT: F 236 THR cc_start: 0.8643 (p) cc_final: 0.8020 (m) REVERT: F 254 LEU cc_start: 0.8462 (OUTLIER) cc_final: 0.8191 (mm) REVERT: F 265 THR cc_start: 0.8254 (m) cc_final: 0.7881 (p) REVERT: F 268 PHE cc_start: 0.8299 (m-80) cc_final: 0.7988 (m-80) REVERT: F 271 LYS cc_start: 0.8251 (mtpp) cc_final: 0.8027 (mtpp) REVERT: F 309 GLN cc_start: 0.7439 (mt0) cc_final: 0.7062 (mt0) REVERT: F 327 GLU cc_start: 0.7846 (mt-10) cc_final: 0.7208 (mt-10) REVERT: F 350 GLN cc_start: 0.7979 (mt0) cc_final: 0.7236 (mt0) REVERT: F 380 PHE cc_start: 0.8105 (p90) cc_final: 0.7501 (p90) REVERT: F 382 ARG cc_start: 0.7583 (ptt180) cc_final: 0.7224 (ptt180) REVERT: F 393 GLU cc_start: 0.7985 (pt0) cc_final: 0.7755 (pt0) REVERT: F 396 GLU cc_start: 0.7510 (tt0) cc_final: 0.7304 (tt0) REVERT: F 403 HIS cc_start: 0.8286 (m-70) cc_final: 0.7996 (m-70) REVERT: F 411 GLU cc_start: 0.7873 (mp0) cc_final: 0.7458 (mp0) REVERT: F 413 ASP cc_start: 0.7103 (m-30) cc_final: 0.6659 (m-30) REVERT: F 428 ASN cc_start: 0.8275 (m-40) cc_final: 0.7926 (m110) REVERT: F 433 THR cc_start: 0.8195 (p) cc_final: 0.7969 (m) REVERT: F 443 ASN cc_start: 0.7842 (p0) cc_final: 0.7486 (p0) REVERT: F 448 PHE cc_start: 0.7930 (t80) cc_final: 0.7386 (t80) REVERT: F 470 TRP cc_start: 0.8243 (p90) cc_final: 0.7915 (p90) REVERT: F 501 LYS cc_start: 0.8108 (ttpt) cc_final: 0.7235 (ttpp) REVERT: F 511 ASP cc_start: 0.7389 (m-30) cc_final: 0.7183 (m-30) REVERT: F 527 PHE cc_start: 0.8517 (p90) cc_final: 0.8225 (p90) REVERT: F 536 LYS cc_start: 0.7955 (mtpp) cc_final: 0.7512 (mtpp) REVERT: F 550 GLN cc_start: 0.8006 (OUTLIER) cc_final: 0.7403 (mm-40) REVERT: F 562 VAL cc_start: 0.8462 (m) cc_final: 0.8217 (p) REVERT: F 569 MET cc_start: 0.6928 (mmm) cc_final: 0.6597 (tmm) REVERT: F 582 LYS cc_start: 0.8736 (ptmt) cc_final: 0.8455 (ptmt) REVERT: C 45 PHE cc_start: 0.8417 (t80) cc_final: 0.8147 (t80) REVERT: C 48 GLN cc_start: 0.8031 (mt0) cc_final: 0.7802 (mt0) REVERT: C 50 GLU cc_start: 0.7435 (mt-10) cc_final: 0.7227 (mt-10) REVERT: C 60 GLU cc_start: 0.7508 (tt0) cc_final: 0.7052 (tt0) REVERT: C 65 SER cc_start: 0.8095 (p) cc_final: 0.7850 (p) REVERT: C 75 GLU cc_start: 0.7818 (mt-10) cc_final: 0.7477 (mt-10) REVERT: C 95 ASN cc_start: 0.8148 (m-40) cc_final: 0.7434 (m-40) REVERT: C 98 LEU cc_start: 0.8079 (mt) cc_final: 0.7864 (mt) REVERT: C 113 ASP cc_start: 0.7469 (t0) cc_final: 0.7202 (t0) REVERT: C 141 PHE cc_start: 0.8371 (t80) cc_final: 0.7930 (t80) REVERT: C 142 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6871 (mp0) REVERT: C 143 GLN cc_start: 0.7925 (mt0) cc_final: 0.7378 (mt0) REVERT: C 144 GLU cc_start: 0.7379 (mt-10) cc_final: 0.6865 (mt-10) REVERT: C 151 LYS cc_start: 0.8291 (mttm) cc_final: 0.7964 (mttm) REVERT: C 154 SER cc_start: 0.8538 (t) cc_final: 0.8185 (p) REVERT: C 174 MET cc_start: 0.7315 (mtp) cc_final: 0.6941 (mtp) REVERT: C 177 LEU cc_start: 0.8388 (tp) cc_final: 0.7886 (tt) REVERT: C 183 MET cc_start: 0.7723 (mmm) cc_final: 0.7348 (mmm) REVERT: C 190 MET cc_start: 0.7742 (tpp) cc_final: 0.7140 (tpp) REVERT: C 193 GLU cc_start: 0.7057 (mt-10) cc_final: 0.6818 (mt-10) REVERT: C 215 ASP cc_start: 0.6876 (m-30) cc_final: 0.6428 (m-30) REVERT: C 237 ASP cc_start: 0.7420 (t0) cc_final: 0.6940 (t0) REVERT: C 244 TYR cc_start: 0.7810 (m-80) cc_final: 0.7286 (m-80) REVERT: C 256 ARG cc_start: 0.7681 (OUTLIER) cc_final: 0.7460 (tpt90) REVERT: C 380 PHE cc_start: 0.8198 (p90) cc_final: 0.7023 (p90) REVERT: C 393 GLU cc_start: 0.7115 (pt0) cc_final: 0.6904 (pt0) REVERT: C 469 ILE cc_start: 0.8371 (mt) cc_final: 0.8149 (mp) REVERT: C 488 PHE cc_start: 0.8329 (m-80) cc_final: 0.7882 (m-80) REVERT: C 501 LYS cc_start: 0.8734 (ttpt) cc_final: 0.8421 (ttpt) REVERT: C 569 MET cc_start: 0.7091 (mmm) cc_final: 0.6821 (tmm) REVERT: C 570 LYS cc_start: 0.8104 (ptpt) cc_final: 0.7151 (ptpt) REVERT: D 49 THR cc_start: 0.7930 (p) cc_final: 0.7637 (p) REVERT: D 52 LYS cc_start: 0.8664 (ttmm) cc_final: 0.8373 (ttmm) REVERT: D 60 GLU cc_start: 0.7303 (tt0) cc_final: 0.6948 (tt0) REVERT: D 62 THR cc_start: 0.7690 (OUTLIER) cc_final: 0.7295 (t) REVERT: D 75 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7184 (mt-10) REVERT: D 89 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8341 (ttmt) REVERT: D 125 ASP cc_start: 0.7258 (m-30) cc_final: 0.6880 (m-30) REVERT: D 128 LEU cc_start: 0.8545 (tp) cc_final: 0.8284 (tp) REVERT: D 129 ILE cc_start: 0.8610 (mt) cc_final: 0.8171 (mt) REVERT: D 133 MET cc_start: 0.7247 (mmt) cc_final: 0.6928 (mmt) REVERT: D 134 SER cc_start: 0.8496 (p) cc_final: 0.8238 (p) REVERT: D 142 GLU cc_start: 0.7729 (pt0) cc_final: 0.7306 (pt0) REVERT: D 163 LYS cc_start: 0.8297 (mttt) cc_final: 0.8067 (mttt) REVERT: D 166 ASN cc_start: 0.7586 (m-40) cc_final: 0.7357 (m-40) REVERT: D 174 MET cc_start: 0.7750 (mtp) cc_final: 0.7532 (mtp) REVERT: D 180 ASN cc_start: 0.7917 (t0) cc_final: 0.7617 (t0) REVERT: D 193 GLU cc_start: 0.6963 (tp30) cc_final: 0.6406 (tp30) REVERT: D 210 TYR cc_start: 0.8221 (p90) cc_final: 0.7978 (p90) REVERT: D 241 VAL cc_start: 0.8101 (t) cc_final: 0.7875 (p) REVERT: D 242 GLN cc_start: 0.8087 (tt0) cc_final: 0.7735 (tt0) REVERT: D 255 LEU cc_start: 0.8186 (mt) cc_final: 0.7290 (mt) REVERT: D 259 ASP cc_start: 0.6463 (m-30) cc_final: 0.5991 (m-30) REVERT: D 269 ASP cc_start: 0.7185 (p0) cc_final: 0.6884 (p0) REVERT: D 271 LYS cc_start: 0.8254 (mtpp) cc_final: 0.7951 (mtpp) REVERT: D 354 LYS cc_start: 0.8277 (tptm) cc_final: 0.7917 (tptm) REVERT: D 387 LYS cc_start: 0.8609 (ttmt) cc_final: 0.8363 (ttmt) REVERT: D 396 GLU cc_start: 0.7546 (tt0) cc_final: 0.6967 (tt0) REVERT: D 505 ASN cc_start: 0.7885 (t0) cc_final: 0.7412 (t0) REVERT: D 511 ASP cc_start: 0.7800 (m-30) cc_final: 0.7596 (m-30) REVERT: D 536 LYS cc_start: 0.8147 (ttpp) cc_final: 0.7784 (ttpp) REVERT: D 550 GLN cc_start: 0.7581 (mm-40) cc_final: 0.7279 (mm-40) REVERT: D 565 ASN cc_start: 0.8015 (p0) cc_final: 0.7762 (p0) REVERT: D 569 MET cc_start: 0.7056 (mmm) cc_final: 0.6693 (mmm) REVERT: D 570 LYS cc_start: 0.8307 (ptpt) cc_final: 0.7931 (ptpt) REVERT: I 48 GLN cc_start: 0.8134 (mt0) cc_final: 0.7820 (mt0) REVERT: I 59 VAL cc_start: 0.8623 (p) cc_final: 0.8385 (p) REVERT: I 89 LYS cc_start: 0.8452 (tppt) cc_final: 0.8101 (tppt) REVERT: I 115 ASN cc_start: 0.8317 (t0) cc_final: 0.7935 (t0) REVERT: I 128 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8654 (tt) REVERT: I 132 THR cc_start: 0.8055 (p) cc_final: 0.7018 (p) REVERT: I 135 GLU cc_start: 0.7019 (mp0) cc_final: 0.6817 (mp0) REVERT: I 144 GLU cc_start: 0.7840 (pt0) cc_final: 0.7462 (pt0) REVERT: I 146 PHE cc_start: 0.8286 (p90) cc_final: 0.7993 (p90) REVERT: I 165 TYR cc_start: 0.8385 (m-80) cc_final: 0.8132 (m-10) REVERT: I 177 LEU cc_start: 0.8462 (tp) cc_final: 0.8127 (tp) REVERT: I 185 PHE cc_start: 0.8100 (t80) cc_final: 0.7661 (t80) REVERT: I 198 TYR cc_start: 0.8072 (m-80) cc_final: 0.7748 (m-80) REVERT: I 201 LYS cc_start: 0.8708 (mtpt) cc_final: 0.8359 (mtpt) REVERT: I 209 ARG cc_start: 0.3388 (mtt180) cc_final: 0.2308 (ptm160) REVERT: I 246 ILE cc_start: 0.9069 (mm) cc_final: 0.8784 (mt) REVERT: I 283 ARG cc_start: 0.7888 (tpp80) cc_final: 0.7595 (tpp80) REVERT: I 310 GLN cc_start: 0.8122 (mt0) cc_final: 0.7632 (mt0) REVERT: I 319 MET cc_start: 0.7088 (mtp) cc_final: 0.6740 (mtp) REVERT: I 327 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7363 (mm-30) REVERT: I 377 ARG cc_start: 0.8459 (ttt90) cc_final: 0.8191 (ttt90) REVERT: I 380 PHE cc_start: 0.7531 (p90) cc_final: 0.6517 (p90) REVERT: I 396 GLU cc_start: 0.7394 (tt0) cc_final: 0.7006 (tt0) REVERT: I 414 TRP cc_start: 0.8411 (p-90) cc_final: 0.6288 (p-90) REVERT: I 415 ILE cc_start: 0.8356 (mt) cc_final: 0.7812 (mt) REVERT: I 416 GLN cc_start: 0.7844 (pt0) cc_final: 0.6877 (pt0) REVERT: I 427 ASP cc_start: 0.8003 (t0) cc_final: 0.7669 (t0) REVERT: I 436 ILE cc_start: 0.8590 (mm) cc_final: 0.8384 (mm) REVERT: I 451 TYR cc_start: 0.8415 (t80) cc_final: 0.7995 (t80) REVERT: I 463 VAL cc_start: 0.8562 (OUTLIER) cc_final: 0.8288 (m) REVERT: I 472 LYS cc_start: 0.8242 (tttt) cc_final: 0.7954 (tttt) REVERT: I 501 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7794 (ttpp) REVERT: I 524 TYR cc_start: 0.7774 (p90) cc_final: 0.7506 (p90) REVERT: I 532 LYS cc_start: 0.8088 (ttmm) cc_final: 0.7687 (ttmm) REVERT: I 536 LYS cc_start: 0.8151 (tttm) cc_final: 0.7845 (mtpp) REVERT: I 549 GLN cc_start: 0.7851 (tt0) cc_final: 0.6566 (tt0) REVERT: I 553 ILE cc_start: 0.8588 (tt) cc_final: 0.8304 (tp) REVERT: I 554 ASN cc_start: 0.7914 (p0) cc_final: 0.7423 (p0) REVERT: I 559 PHE cc_start: 0.8708 (m-80) cc_final: 0.8449 (m-10) REVERT: I 560 ASN cc_start: 0.8209 (m-40) cc_final: 0.7544 (m110) REVERT: I 569 MET cc_start: 0.6812 (mmm) cc_final: 0.6596 (mmm) REVERT: I 574 GLU cc_start: 0.7717 (mm-30) cc_final: 0.7362 (mm-30) REVERT: I 575 LYS cc_start: 0.8576 (mmtm) cc_final: 0.8080 (mmtm) REVERT: I 582 LYS cc_start: 0.8290 (pttm) cc_final: 0.8019 (pttm) REVERT: B 52 LYS cc_start: 0.8413 (ttmm) cc_final: 0.8015 (ttmm) REVERT: B 92 VAL cc_start: 0.8499 (t) cc_final: 0.8180 (p) REVERT: B 113 ASP cc_start: 0.7329 (t0) cc_final: 0.6877 (t0) REVERT: B 125 ASP cc_start: 0.7546 (m-30) cc_final: 0.7130 (m-30) REVERT: B 127 GLN cc_start: 0.7797 (tt0) cc_final: 0.7241 (tt0) REVERT: B 131 ASN cc_start: 0.7812 (m-40) cc_final: 0.7326 (m110) REVERT: B 132 THR cc_start: 0.8027 (OUTLIER) cc_final: 0.7709 (m) REVERT: B 138 LEU cc_start: 0.8363 (tp) cc_final: 0.8086 (tp) REVERT: B 142 GLU cc_start: 0.7739 (pt0) cc_final: 0.7357 (pt0) REVERT: B 144 GLU cc_start: 0.7531 (pm20) cc_final: 0.6965 (pm20) REVERT: B 145 ILE cc_start: 0.8931 (mm) cc_final: 0.8651 (mm) REVERT: B 163 LYS cc_start: 0.8676 (mttt) cc_final: 0.8345 (mttt) REVERT: B 178 ASP cc_start: 0.6591 (t0) cc_final: 0.6095 (t0) REVERT: B 201 LYS cc_start: 0.8546 (mtpt) cc_final: 0.8155 (mtpt) REVERT: B 210 TYR cc_start: 0.8436 (p90) cc_final: 0.7754 (p90) REVERT: B 213 GLN cc_start: 0.8145 (tm-30) cc_final: 0.7044 (tm-30) REVERT: B 215 ASP cc_start: 0.7029 (m-30) cc_final: 0.6637 (m-30) REVERT: B 237 ASP cc_start: 0.8627 (t0) cc_final: 0.8231 (t0) REVERT: B 239 ASP cc_start: 0.7614 (m-30) cc_final: 0.7064 (m-30) REVERT: B 274 ARG cc_start: 0.8139 (mtt-85) cc_final: 0.7496 (mtt-85) REVERT: B 283 ARG cc_start: 0.5163 (mtt180) cc_final: 0.4130 (ttm170) REVERT: B 349 THR cc_start: 0.7885 (p) cc_final: 0.7266 (p) REVERT: B 350 GLN cc_start: 0.7996 (mm-40) cc_final: 0.7329 (mm-40) REVERT: B 353 PHE cc_start: 0.7986 (p90) cc_final: 0.7686 (p90) REVERT: B 377 ARG cc_start: 0.8481 (tpt170) cc_final: 0.7877 (tpt-90) REVERT: B 387 LYS cc_start: 0.8609 (ttpt) cc_final: 0.7938 (ttmm) REVERT: B 397 ARG cc_start: 0.8590 (ptp90) cc_final: 0.8279 (ptp-110) REVERT: B 404 GLN cc_start: 0.7321 (pp30) cc_final: 0.6644 (pp30) REVERT: B 408 ARG cc_start: 0.7593 (mmt90) cc_final: 0.5543 (tpt170) REVERT: B 411 GLU cc_start: 0.7765 (mp0) cc_final: 0.7320 (mp0) REVERT: B 417 ASN cc_start: 0.7844 (t0) cc_final: 0.7380 (t0) REVERT: B 439 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.8065 (mttt) REVERT: B 468 GLN cc_start: 0.7607 (OUTLIER) cc_final: 0.7281 (mm-40) REVERT: B 479 LYS cc_start: 0.8634 (mttm) cc_final: 0.8174 (mttm) REVERT: B 481 ARG cc_start: 0.8646 (mmm-85) cc_final: 0.8338 (mmm-85) REVERT: B 510 TYR cc_start: 0.8119 (t80) cc_final: 0.7638 (t80) REVERT: B 519 SER cc_start: 0.8182 (p) cc_final: 0.7835 (p) REVERT: B 524 TYR cc_start: 0.8578 (p90) cc_final: 0.8294 (p90) REVERT: B 530 LYS cc_start: 0.8577 (ptmt) cc_final: 0.7709 (ptmt) REVERT: B 538 LYS cc_start: 0.8671 (tttp) cc_final: 0.8470 (tttp) REVERT: B 550 GLN cc_start: 0.8528 (mm-40) cc_final: 0.7891 (mm-40) REVERT: B 570 LYS cc_start: 0.7667 (ptpt) cc_final: 0.7042 (ptpt) outliers start: 133 outliers final: 87 residues processed: 1704 average time/residue: 0.2063 time to fit residues: 552.7199 Evaluate side-chains 1765 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1657 time to evaluate : 1.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 143 GLN Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 194 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 497 GLN Chi-restraints excluded: chain G residue 522 VAL Chi-restraints excluded: chain G residue 526 ASP Chi-restraints excluded: chain A residue 115 ASN 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 317 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 350 GLN Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 482 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain 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 151 LYS Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 326 THR Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 551 MET Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 204 ILE 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 418 ILE Chi-restraints excluded: chain F residue 444 TYR Chi-restraints excluded: chain F residue 460 VAL Chi-restraints excluded: chain F residue 490 CYS Chi-restraints excluded: chain F residue 523 THR Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 145 ILE Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 256 ARG Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 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 138 LEU 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 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 128 LEU 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 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR 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 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 Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 38 optimal weight: 0.9980 chunk 149 optimal weight: 7.9990 chunk 155 optimal weight: 3.9990 chunk 92 optimal weight: 0.9990 chunk 44 optimal weight: 2.9990 chunk 95 optimal weight: 0.4980 chunk 353 optimal weight: 20.0000 chunk 190 optimal weight: 8.9990 chunk 139 optimal weight: 9.9990 chunk 237 optimal weight: 3.9990 chunk 62 optimal weight: 6.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 248 ASN ** 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 458 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 115 ASN A 180 ASN A 280 GLN A 384 HIS ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 48 GLN 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 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 GLN D 466 ASN I 122 ASN I 127 GLN I 492 ASN ** I 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 143 GLN 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: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.123633 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.105129 restraints weight = 54760.388| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3288 r_free = 0.3288 target = 0.109315 restraints weight = 24537.664| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.111997 restraints weight = 13652.917| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3354 r_free = 0.3354 target = 0.113766 restraints weight = 8719.321| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.114900 restraints weight = 6165.132| |-----------------------------------------------------------------------------| r_work (final): 0.3370 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7284 moved from start: 0.2652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 33708 Z= 0.141 Angle : 0.586 12.420 46109 Z= 0.296 Chirality : 0.044 0.193 5018 Planarity : 0.005 0.065 6057 Dihedral : 5.748 58.065 4486 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 7.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 4.30 % Allowed : 19.64 % Favored : 76.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.71 (0.13), residues: 3911 helix: -0.09 (0.42), residues: 129 sheet: -0.41 (0.16), residues: 967 loop : -0.49 (0.11), residues: 2815 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 274 TYR 0.042 0.002 TYR G 211 PHE 0.033 0.002 PHE D 353 TRP 0.015 0.001 TRP I 529 HIS 0.010 0.001 HIS D 277 Details of bonding type rmsd covalent geometry : bond 0.00304 (33700) covalent geometry : angle 0.58303 (46093) SS BOND : bond 0.00398 ( 8) SS BOND : angle 3.10170 ( 16) hydrogen bonds : bond 0.03355 ( 376) hydrogen bonds : angle 5.87832 ( 699) *********************** 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 1816 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 150 poor density : 1666 time to evaluate : 1.208 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: 0.8445 (ttmm) cc_final: 0.8229 (ttmm) REVERT: G 60 GLU cc_start: 0.7586 (tt0) cc_final: 0.7186 (tt0) REVERT: G 79 TYR cc_start: 0.8684 (m-80) cc_final: 0.8004 (m-10) REVERT: G 87 MET cc_start: 0.7748 (tpp) cc_final: 0.7431 (tpp) REVERT: G 95 ASN cc_start: 0.7851 (m-40) cc_final: 0.7273 (m110) REVERT: G 100 ASP cc_start: 0.7150 (m-30) cc_final: 0.6653 (m-30) REVERT: G 101 ILE cc_start: 0.8354 (mt) cc_final: 0.8149 (mt) REVERT: G 112 VAL cc_start: 0.8253 (OUTLIER) cc_final: 0.7991 (t) REVERT: G 120 TRP cc_start: 0.8426 (m100) cc_final: 0.7723 (m100) REVERT: G 125 ASP cc_start: 0.7360 (m-30) cc_final: 0.7023 (m-30) REVERT: G 142 GLU cc_start: 0.7969 (pt0) cc_final: 0.7487 (pt0) REVERT: G 143 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7711 (mt0) REVERT: G 144 GLU cc_start: 0.7314 (pm20) cc_final: 0.7048 (pm20) REVERT: G 150 LEU cc_start: 0.8498 (mp) cc_final: 0.8244 (mp) REVERT: G 173 LEU cc_start: 0.8439 (tp) cc_final: 0.8163 (tp) REVERT: G 174 MET cc_start: 0.7757 (mtp) cc_final: 0.6862 (mtp) REVERT: G 191 ARG cc_start: 0.8467 (mmm-85) cc_final: 0.7523 (mmm-85) REVERT: G 193 GLU cc_start: 0.7375 (mt-10) cc_final: 0.7102 (mt-10) REVERT: G 207 PRO cc_start: 0.8788 (Cg_exo) cc_final: 0.8507 (Cg_endo) REVERT: G 223 THR cc_start: 0.9199 (OUTLIER) cc_final: 0.8772 (p) REVERT: G 237 ASP cc_start: 0.7593 (t0) cc_final: 0.7210 (t0) REVERT: G 247 GLU cc_start: 0.7634 (mp0) cc_final: 0.7329 (mp0) REVERT: G 248 ASN cc_start: 0.7816 (t0) cc_final: 0.7539 (t0) REVERT: G 259 ASP cc_start: 0.6817 (m-30) cc_final: 0.6510 (m-30) REVERT: G 297 SER cc_start: 0.8072 (p) cc_final: 0.7824 (p) REVERT: G 303 PHE cc_start: 0.8733 (m-80) cc_final: 0.8368 (m-80) REVERT: G 335 GLU cc_start: 0.7006 (tt0) cc_final: 0.6493 (tt0) REVERT: G 350 GLN cc_start: 0.7922 (mt0) cc_final: 0.7229 (mt0) REVERT: G 380 PHE cc_start: 0.7725 (p90) cc_final: 0.7281 (p90) REVERT: G 382 ARG cc_start: 0.6111 (mtp180) cc_final: 0.5635 (mtp180) REVERT: G 383 GLN cc_start: 0.7754 (mt0) cc_final: 0.7431 (mt0) REVERT: G 396 GLU cc_start: 0.7627 (tt0) cc_final: 0.7335 (tt0) REVERT: G 417 ASN cc_start: 0.8278 (t0) cc_final: 0.7768 (t0) REVERT: G 419 ASN cc_start: 0.8597 (m110) cc_final: 0.7954 (m-40) REVERT: G 475 ASP cc_start: 0.8250 (t0) cc_final: 0.7486 (t0) REVERT: G 476 THR cc_start: 0.8634 (p) cc_final: 0.8362 (t) REVERT: G 501 LYS cc_start: 0.8418 (tttt) cc_final: 0.7276 (ttpp) REVERT: G 504 PRO cc_start: 0.8581 (Cg_exo) cc_final: 0.8362 (Cg_endo) REVERT: G 530 LYS cc_start: 0.8209 (tmmt) cc_final: 0.7418 (ttmt) REVERT: G 538 LYS cc_start: 0.8137 (tttp) cc_final: 0.7748 (tttp) REVERT: G 570 LYS cc_start: 0.8194 (ptpt) cc_final: 0.7667 (ptpt) REVERT: G 575 LYS cc_start: 0.7905 (mmtm) cc_final: 0.7359 (mmtm) REVERT: G 577 GLN cc_start: 0.7937 (mt0) cc_final: 0.7544 (mt0) REVERT: G 582 LYS cc_start: 0.8554 (pmtt) cc_final: 0.8112 (pmtt) REVERT: A 47 ASN cc_start: 0.8020 (t0) cc_final: 0.7668 (t0) REVERT: A 52 LYS cc_start: 0.8149 (ttmm) cc_final: 0.7784 (ttmm) REVERT: A 87 MET cc_start: 0.7915 (tpt) cc_final: 0.7601 (tpt) REVERT: A 113 ASP cc_start: 0.6998 (t0) cc_final: 0.6784 (t0) REVERT: A 132 THR cc_start: 0.7913 (p) cc_final: 0.7455 (p) REVERT: A 144 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6704 (pm20) REVERT: A 147 ASN cc_start: 0.8460 (t0) cc_final: 0.8056 (t0) REVERT: A 150 LEU cc_start: 0.8393 (mp) cc_final: 0.8083 (mp) REVERT: A 151 LYS cc_start: 0.8082 (mtmm) cc_final: 0.7721 (mtmm) REVERT: A 183 MET cc_start: 0.7724 (mmm) cc_final: 0.7414 (mmm) REVERT: A 194 THR cc_start: 0.8636 (OUTLIER) cc_final: 0.8424 (p) REVERT: A 201 LYS cc_start: 0.8468 (mtpp) cc_final: 0.8035 (mtpp) REVERT: A 234 HIS cc_start: 0.7860 (m170) cc_final: 0.7445 (m170) REVERT: A 237 ASP cc_start: 0.8236 (t0) cc_final: 0.7747 (t0) REVERT: A 243 PHE cc_start: 0.8424 (t80) cc_final: 0.8171 (t80) REVERT: A 244 TYR cc_start: 0.7682 (m-80) cc_final: 0.7375 (m-80) REVERT: A 247 GLU cc_start: 0.7622 (mp0) cc_final: 0.7348 (mp0) REVERT: A 256 ARG cc_start: 0.7893 (OUTLIER) cc_final: 0.7455 (tpp80) REVERT: A 275 LEU cc_start: 0.8408 (mt) cc_final: 0.8132 (mp) REVERT: A 312 LYS cc_start: 0.8666 (mmmm) cc_final: 0.8276 (mmmm) REVERT: A 313 ARG cc_start: 0.8458 (mtt90) cc_final: 0.7941 (mtt90) REVERT: A 319 MET cc_start: 0.7668 (mtp) cc_final: 0.7099 (mtp) REVERT: A 335 GLU cc_start: 0.7220 (tt0) cc_final: 0.6727 (tt0) REVERT: A 345 PHE cc_start: 0.8172 (m-80) cc_final: 0.7644 (m-80) REVERT: A 346 GLU cc_start: 0.7065 (mt-10) cc_final: 0.6101 (mt-10) REVERT: A 350 GLN cc_start: 0.8375 (mt0) cc_final: 0.7877 (mt0) REVERT: A 353 PHE cc_start: 0.8284 (p90) cc_final: 0.7902 (p90) REVERT: A 397 ARG cc_start: 0.8252 (mtm-85) cc_final: 0.7977 (mtt90) REVERT: A 400 TYR cc_start: 0.8320 (t80) cc_final: 0.7792 (t80) REVERT: A 403 HIS cc_start: 0.8209 (m90) cc_final: 0.7791 (m-70) REVERT: A 404 GLN cc_start: 0.7644 (pt0) cc_final: 0.6953 (tt0) REVERT: A 419 ASN cc_start: 0.8506 (m-40) cc_final: 0.8291 (m-40) REVERT: A 427 ASP cc_start: 0.7692 (p0) cc_final: 0.7131 (p0) REVERT: A 433 THR cc_start: 0.8478 (p) cc_final: 0.8022 (t) REVERT: A 458 ASN cc_start: 0.7758 (t0) cc_final: 0.6914 (t0) REVERT: A 473 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6620 (mm-30) REVERT: A 519 SER cc_start: 0.8731 (t) cc_final: 0.8201 (p) REVERT: A 538 LYS cc_start: 0.8423 (ttmm) cc_final: 0.8094 (ttmm) REVERT: A 569 MET cc_start: 0.7396 (tpt) cc_final: 0.7049 (tpp) REVERT: A 575 LYS cc_start: 0.8040 (mmtm) cc_final: 0.7548 (mmtm) REVERT: E 48 GLN cc_start: 0.8113 (mt0) cc_final: 0.7487 (mm110) REVERT: E 52 LYS cc_start: 0.8428 (ttmm) cc_final: 0.8167 (ttmm) REVERT: E 68 LEU cc_start: 0.8396 (tp) cc_final: 0.8154 (tp) REVERT: E 73 MET cc_start: 0.7567 (ptt) cc_final: 0.7273 (ptt) REVERT: E 75 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7226 (mm-30) REVERT: E 100 ASP cc_start: 0.7153 (t0) cc_final: 0.6628 (t0) REVERT: E 129 ILE cc_start: 0.8936 (mt) cc_final: 0.8614 (mt) REVERT: E 131 ASN cc_start: 0.8163 (m-40) cc_final: 0.7790 (m-40) REVERT: E 142 GLU cc_start: 0.7596 (pt0) cc_final: 0.7151 (pt0) REVERT: E 144 GLU cc_start: 0.7614 (pt0) cc_final: 0.7359 (pt0) REVERT: E 173 LEU cc_start: 0.8367 (tp) cc_final: 0.8124 (tt) REVERT: E 178 ASP cc_start: 0.6762 (t0) cc_final: 0.6320 (t70) REVERT: E 191 ARG cc_start: 0.4219 (mtt180) cc_final: 0.2652 (mmt90) REVERT: E 193 GLU cc_start: 0.7149 (OUTLIER) cc_final: 0.6630 (mp0) REVERT: E 198 TYR cc_start: 0.8471 (m-80) cc_final: 0.8105 (m-80) REVERT: E 201 LYS cc_start: 0.8633 (mtpp) cc_final: 0.8368 (mtpp) REVERT: E 211 TYR cc_start: 0.5861 (m-80) cc_final: 0.4355 (m-10) REVERT: E 213 GLN cc_start: 0.8217 (tm-30) cc_final: 0.7571 (tm-30) REVERT: E 214 TRP cc_start: 0.8538 (p90) cc_final: 0.7942 (p90) REVERT: E 247 GLU cc_start: 0.7145 (mp0) cc_final: 0.6892 (mp0) REVERT: E 259 ASP cc_start: 0.6954 (m-30) cc_final: 0.6543 (m-30) REVERT: E 314 ARG cc_start: 0.5780 (mtp180) cc_final: 0.2644 (tpt90) REVERT: E 321 ASN cc_start: 0.7917 (p0) cc_final: 0.7562 (p0) REVERT: E 346 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7167 (mp0) REVERT: E 380 PHE cc_start: 0.7922 (p90) cc_final: 0.6793 (p90) REVERT: E 386 GLN cc_start: 0.7785 (tt0) cc_final: 0.7499 (tt0) REVERT: E 387 LYS cc_start: 0.8546 (ttpt) cc_final: 0.8297 (ttpt) REVERT: E 389 THR cc_start: 0.8450 (p) cc_final: 0.8074 (t) REVERT: E 396 GLU cc_start: 0.7422 (tt0) cc_final: 0.7200 (tt0) REVERT: E 411 GLU cc_start: 0.7896 (mp0) cc_final: 0.7265 (mp0) REVERT: E 413 ASP cc_start: 0.6245 (t0) cc_final: 0.5735 (t0) REVERT: E 451 TYR cc_start: 0.3647 (OUTLIER) cc_final: 0.0935 (t80) REVERT: E 473 GLU cc_start: 0.7366 (mm-30) cc_final: 0.6912 (mm-30) REVERT: E 501 LYS cc_start: 0.8201 (tttt) cc_final: 0.7681 (tttp) REVERT: E 505 ASN cc_start: 0.8396 (m-40) cc_final: 0.8037 (m-40) REVERT: E 506 LEU cc_start: 0.8272 (mm) cc_final: 0.8064 (mm) REVERT: E 524 TYR cc_start: 0.8430 (p90) cc_final: 0.7485 (p90) REVERT: E 532 LYS cc_start: 0.8238 (ttpp) cc_final: 0.7977 (ttmm) REVERT: E 538 LYS cc_start: 0.8346 (ttmm) cc_final: 0.8109 (ttmm) REVERT: E 544 THR cc_start: 0.7736 (p) cc_final: 0.7494 (p) REVERT: E 546 ASN cc_start: 0.8618 (p0) cc_final: 0.8116 (p0) REVERT: E 575 LYS cc_start: 0.8400 (mmtm) cc_final: 0.8180 (mmtm) REVERT: E 582 LYS cc_start: 0.3946 (tttt) cc_final: 0.2752 (ttmt) REVERT: F 52 LYS cc_start: 0.8655 (ttpp) cc_final: 0.8156 (ttpp) REVERT: F 54 LEU cc_start: 0.8408 (mm) cc_final: 0.8112 (mt) REVERT: F 80 ARG cc_start: 0.5778 (mmt180) cc_final: 0.5574 (tpt170) REVERT: F 81 ARG cc_start: 0.5943 (ptp-170) cc_final: 0.4255 (ptp-170) REVERT: F 95 ASN cc_start: 0.7499 (m-40) cc_final: 0.7200 (m-40) REVERT: F 109 TRP cc_start: 0.8609 (m100) cc_final: 0.8338 (m100) REVERT: F 127 GLN cc_start: 0.8177 (tp40) cc_final: 0.7722 (tp-100) REVERT: F 129 ILE cc_start: 0.9114 (mt) cc_final: 0.8280 (mt) REVERT: F 133 MET cc_start: 0.7465 (mpp) cc_final: 0.7213 (mpp) REVERT: F 145 ILE cc_start: 0.8830 (mt) cc_final: 0.8488 (mt) REVERT: F 147 ASN cc_start: 0.8338 (m-40) cc_final: 0.7989 (m-40) REVERT: F 166 ASN cc_start: 0.8483 (t0) cc_final: 0.8125 (t0) REVERT: F 173 LEU cc_start: 0.8464 (tp) cc_final: 0.8256 (tp) REVERT: F 186 THR cc_start: 0.8430 (p) cc_final: 0.8198 (p) REVERT: F 201 LYS cc_start: 0.8241 (mtpt) cc_final: 0.7983 (mtpt) REVERT: F 213 GLN cc_start: 0.8325 (tm-30) cc_final: 0.7583 (tm-30) REVERT: F 230 THR cc_start: 0.8434 (m) cc_final: 0.8025 (p) REVERT: F 236 THR cc_start: 0.8596 (p) cc_final: 0.7957 (m) REVERT: F 237 ASP cc_start: 0.7131 (t0) cc_final: 0.6757 (t0) REVERT: F 245 THR cc_start: 0.8259 (OUTLIER) cc_final: 0.7823 (t) REVERT: F 248 ASN cc_start: 0.8122 (m-40) cc_final: 0.7921 (m-40) REVERT: F 254 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8103 (mm) REVERT: F 265 THR cc_start: 0.8142 (m) cc_final: 0.7766 (p) REVERT: F 271 LYS cc_start: 0.8205 (mtpp) cc_final: 0.7995 (mtpp) REVERT: F 276 THR cc_start: 0.7762 (p) cc_final: 0.7524 (p) REVERT: F 281 THR cc_start: 0.8566 (p) cc_final: 0.7813 (t) REVERT: F 327 GLU cc_start: 0.7540 (mt-10) cc_final: 0.6742 (mt-10) REVERT: F 350 GLN cc_start: 0.8064 (mt0) cc_final: 0.7323 (mt0) REVERT: F 380 PHE cc_start: 0.8047 (p90) cc_final: 0.7606 (p90) REVERT: F 393 GLU cc_start: 0.7909 (pt0) cc_final: 0.7662 (pt0) REVERT: F 396 GLU cc_start: 0.7403 (tt0) cc_final: 0.7156 (tt0) REVERT: F 403 HIS cc_start: 0.8205 (m-70) cc_final: 0.7814 (m-70) REVERT: F 409 TYR cc_start: 0.7752 (t80) cc_final: 0.7533 (t80) REVERT: F 411 GLU cc_start: 0.7807 (mp0) cc_final: 0.7198 (mp0) REVERT: F 413 ASP cc_start: 0.7029 (m-30) cc_final: 0.6527 (m-30) REVERT: F 433 THR cc_start: 0.8166 (p) cc_final: 0.7924 (m) REVERT: F 448 PHE cc_start: 0.7910 (t80) cc_final: 0.7389 (t80) REVERT: F 470 TRP cc_start: 0.8265 (p90) cc_final: 0.7932 (p90) REVERT: F 501 LYS cc_start: 0.8307 (ttpt) cc_final: 0.7973 (ttpp) REVERT: F 520 ARG cc_start: 0.7938 (mtm-85) cc_final: 0.7285 (mtm-85) REVERT: F 524 TYR cc_start: 0.8595 (p90) cc_final: 0.8353 (p90) REVERT: F 536 LYS cc_start: 0.7897 (mtpp) cc_final: 0.7457 (mtpp) REVERT: F 538 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8217 (mtpp) REVERT: F 550 GLN cc_start: 0.7876 (OUTLIER) cc_final: 0.7375 (mm110) REVERT: F 554 ASN cc_start: 0.8126 (p0) cc_final: 0.7769 (p0) REVERT: F 562 VAL cc_start: 0.8459 (m) cc_final: 0.8209 (p) REVERT: F 569 MET cc_start: 0.6992 (mmm) cc_final: 0.6735 (tmm) REVERT: F 577 GLN cc_start: 0.7809 (mt0) cc_final: 0.7497 (mt0) REVERT: F 582 LYS cc_start: 0.8709 (ptmt) cc_final: 0.8399 (ptmt) REVERT: F 583 LEU cc_start: 0.9018 (tt) cc_final: 0.8773 (tp) REVERT: C 45 PHE cc_start: 0.8353 (t80) cc_final: 0.8039 (t80) REVERT: C 46 ASN cc_start: 0.8109 (t0) cc_final: 0.7898 (t0) REVERT: C 48 GLN cc_start: 0.7954 (mt0) cc_final: 0.7670 (mt0) REVERT: C 50 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7272 (mt-10) REVERT: C 60 GLU cc_start: 0.7482 (tt0) cc_final: 0.7023 (tt0) REVERT: C 75 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7402 (mt-10) REVERT: C 95 ASN cc_start: 0.8112 (m-40) cc_final: 0.7520 (m-40) REVERT: C 112 VAL cc_start: 0.8583 (OUTLIER) cc_final: 0.8336 (m) REVERT: C 113 ASP cc_start: 0.7551 (t0) cc_final: 0.7233 (t0) REVERT: C 120 TRP cc_start: 0.7907 (m100) cc_final: 0.7624 (m100) REVERT: C 141 PHE cc_start: 0.8328 (t80) cc_final: 0.7986 (t80) REVERT: C 142 GLU cc_start: 0.7146 (mt-10) cc_final: 0.6766 (mp0) REVERT: C 143 GLN cc_start: 0.7893 (mt0) cc_final: 0.7363 (mt0) REVERT: C 144 GLU cc_start: 0.7408 (mt-10) cc_final: 0.6874 (mt-10) REVERT: C 151 LYS cc_start: 0.8284 (mttm) cc_final: 0.7984 (mttm) REVERT: C 154 SER cc_start: 0.8467 (t) cc_final: 0.8133 (p) REVERT: C 174 MET cc_start: 0.7266 (mtp) cc_final: 0.6796 (mtp) REVERT: C 183 MET cc_start: 0.7713 (mmm) cc_final: 0.7352 (mmm) REVERT: C 190 MET cc_start: 0.7738 (tpp) cc_final: 0.7123 (tpp) REVERT: C 215 ASP cc_start: 0.6782 (m-30) cc_final: 0.6310 (m-30) REVERT: C 237 ASP cc_start: 0.7347 (t0) cc_final: 0.6950 (t0) REVERT: C 380 PHE cc_start: 0.8207 (p90) cc_final: 0.7043 (p90) REVERT: C 393 GLU cc_start: 0.7119 (pt0) cc_final: 0.6893 (pt0) REVERT: C 492 ASN cc_start: 0.7535 (t0) cc_final: 0.6903 (t0) REVERT: C 501 LYS cc_start: 0.8753 (ttpt) cc_final: 0.8244 (ttpt) REVERT: C 558 GLN cc_start: 0.8284 (pt0) cc_final: 0.7836 (pm20) REVERT: C 569 MET cc_start: 0.7090 (mmm) cc_final: 0.6873 (tmm) REVERT: C 570 LYS cc_start: 0.8149 (ptpt) cc_final: 0.7026 (ptmm) REVERT: D 49 THR cc_start: 0.7811 (p) cc_final: 0.7148 (p) REVERT: D 51 PHE cc_start: 0.8311 (m-80) cc_final: 0.7999 (m-10) REVERT: D 52 LYS cc_start: 0.8674 (ttmm) cc_final: 0.8317 (ttmm) REVERT: D 62 THR cc_start: 0.7496 (OUTLIER) cc_final: 0.6890 (t) REVERT: D 75 GLU cc_start: 0.7422 (mt-10) cc_final: 0.7074 (mt-10) REVERT: D 89 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.8301 (ttmt) REVERT: D 129 ILE cc_start: 0.8585 (mt) cc_final: 0.8134 (mt) REVERT: D 133 MET cc_start: 0.7182 (mmt) cc_final: 0.6841 (mmt) REVERT: D 134 SER cc_start: 0.8507 (p) cc_final: 0.8247 (p) REVERT: D 142 GLU cc_start: 0.7736 (pt0) cc_final: 0.7347 (pt0) REVERT: D 144 GLU cc_start: 0.7238 (pm20) cc_final: 0.6604 (pm20) REVERT: D 166 ASN cc_start: 0.7503 (m-40) cc_final: 0.7221 (m-40) REVERT: D 180 ASN cc_start: 0.7901 (t0) cc_final: 0.7595 (t0) REVERT: D 193 GLU cc_start: 0.6843 (tp30) cc_final: 0.6287 (tp30) REVERT: D 210 TYR cc_start: 0.8237 (p90) cc_final: 0.7983 (p90) REVERT: D 241 VAL cc_start: 0.7951 (t) cc_final: 0.7671 (p) REVERT: D 242 GLN cc_start: 0.8058 (tt0) cc_final: 0.7535 (tt0) REVERT: D 259 ASP cc_start: 0.6462 (m-30) cc_final: 0.5973 (m-30) REVERT: D 271 LYS cc_start: 0.8239 (mtpp) cc_final: 0.7944 (mtpp) REVERT: D 354 LYS cc_start: 0.8333 (tptm) cc_final: 0.7957 (tptm) REVERT: D 387 LYS cc_start: 0.8546 (ttmt) cc_final: 0.8311 (ttmt) REVERT: D 396 GLU cc_start: 0.7578 (tt0) cc_final: 0.7116 (tt0) REVERT: D 497 GLN cc_start: 0.8766 (mp10) cc_final: 0.8522 (mp10) REVERT: D 511 ASP cc_start: 0.7796 (m-30) cc_final: 0.7589 (m-30) REVERT: D 535 PHE cc_start: 0.8529 (m-80) cc_final: 0.8098 (m-80) REVERT: D 536 LYS cc_start: 0.8132 (ttpp) cc_final: 0.7797 (ttpp) REVERT: D 550 GLN cc_start: 0.7559 (mm-40) cc_final: 0.7259 (mm-40) REVERT: D 565 ASN cc_start: 0.7951 (p0) cc_final: 0.7730 (p0) REVERT: D 569 MET cc_start: 0.7052 (mmm) cc_final: 0.6722 (mmm) REVERT: D 570 LYS cc_start: 0.8372 (ptpt) cc_final: 0.7906 (ptpt) REVERT: D 575 LYS cc_start: 0.8179 (mmtm) cc_final: 0.7926 (mmtm) REVERT: I 67 ARG cc_start: 0.8097 (mmt-90) cc_final: 0.7835 (mmt-90) REVERT: I 89 LYS cc_start: 0.8491 (tppt) cc_final: 0.8110 (tppt) REVERT: I 115 ASN cc_start: 0.8353 (t0) cc_final: 0.7971 (t0) REVERT: I 126 TRP cc_start: 0.8482 (t-100) cc_final: 0.8177 (t-100) REVERT: I 135 GLU cc_start: 0.7069 (mp0) cc_final: 0.6857 (mp0) REVERT: I 144 GLU cc_start: 0.7811 (pt0) cc_final: 0.7420 (pt0) REVERT: I 146 PHE cc_start: 0.8293 (p90) cc_final: 0.7920 (p90) REVERT: I 147 ASN cc_start: 0.8266 (m-40) cc_final: 0.8023 (m-40) REVERT: I 165 TYR cc_start: 0.8404 (m-80) cc_final: 0.8150 (m-10) REVERT: I 177 LEU cc_start: 0.8411 (tp) cc_final: 0.8068 (tp) REVERT: I 185 PHE cc_start: 0.8128 (t80) cc_final: 0.7640 (t80) REVERT: I 198 TYR cc_start: 0.7984 (m-80) cc_final: 0.7661 (m-80) REVERT: I 201 LYS cc_start: 0.8671 (mtpt) cc_final: 0.8339 (mtpt) REVERT: I 209 ARG cc_start: 0.3186 (mtt180) cc_final: 0.2402 (ptm160) REVERT: I 211 TYR cc_start: 0.5093 (m-10) cc_final: 0.4603 (m-10) REVERT: I 268 PHE cc_start: 0.8021 (m-80) cc_final: 0.7553 (m-80) REVERT: I 283 ARG cc_start: 0.7760 (tpp80) cc_final: 0.7538 (ttp80) REVERT: I 310 GLN cc_start: 0.8092 (mt0) cc_final: 0.7453 (mt0) REVERT: I 313 ARG cc_start: 0.8296 (mtm-85) cc_final: 0.7897 (mtm-85) REVERT: I 319 MET cc_start: 0.7027 (mtp) cc_final: 0.6784 (mtp) REVERT: I 327 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7212 (mm-30) REVERT: I 338 TYR cc_start: 0.8408 (p90) cc_final: 0.8093 (p90) REVERT: I 377 ARG cc_start: 0.8439 (ttt90) cc_final: 0.8004 (ttt90) REVERT: I 380 PHE cc_start: 0.7471 (p90) cc_final: 0.6243 (p90) REVERT: I 396 GLU cc_start: 0.7341 (tt0) cc_final: 0.6923 (tt0) REVERT: I 414 TRP cc_start: 0.8357 (p-90) cc_final: 0.7171 (p-90) REVERT: I 415 ILE cc_start: 0.8368 (mt) cc_final: 0.7832 (mt) REVERT: I 420 PHE cc_start: 0.8237 (t80) cc_final: 0.8024 (t80) REVERT: I 427 ASP cc_start: 0.8022 (t0) cc_final: 0.7629 (t0) REVERT: I 434 ASP cc_start: 0.7913 (m-30) cc_final: 0.7411 (m-30) REVERT: I 436 ILE cc_start: 0.8565 (mm) cc_final: 0.8355 (mm) REVERT: I 451 TYR cc_start: 0.8422 (t80) cc_final: 0.7909 (t80) REVERT: I 463 VAL cc_start: 0.8548 (OUTLIER) cc_final: 0.8260 (m) REVERT: I 472 LYS cc_start: 0.8201 (tttt) cc_final: 0.7889 (tttt) REVERT: I 479 LYS cc_start: 0.8413 (mtmm) cc_final: 0.8024 (mtmm) REVERT: I 501 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7823 (ttpp) REVERT: I 524 TYR cc_start: 0.7830 (p90) cc_final: 0.7404 (p90) REVERT: I 532 LYS cc_start: 0.8092 (ttmm) cc_final: 0.7558 (ttmm) REVERT: I 549 GLN cc_start: 0.7850 (tt0) cc_final: 0.6534 (tt0) REVERT: I 550 GLN cc_start: 0.7594 (mm110) cc_final: 0.6757 (mm-40) REVERT: I 554 ASN cc_start: 0.7999 (p0) cc_final: 0.7559 (p0) REVERT: I 559 PHE cc_start: 0.8688 (m-80) cc_final: 0.8324 (m-10) REVERT: I 560 ASN cc_start: 0.8163 (m-40) cc_final: 0.7431 (m110) REVERT: I 569 MET cc_start: 0.6838 (mmm) cc_final: 0.6585 (mmm) REVERT: I 574 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7204 (mm-30) REVERT: I 575 LYS cc_start: 0.8506 (mmtm) cc_final: 0.7989 (mmtm) REVERT: I 582 LYS cc_start: 0.8270 (pttm) cc_final: 0.7999 (pttm) REVERT: B 52 LYS cc_start: 0.8356 (ttmm) cc_final: 0.7987 (ttmm) REVERT: B 62 THR cc_start: 0.8507 (m) cc_final: 0.7942 (p) REVERT: B 92 VAL cc_start: 0.8416 (t) cc_final: 0.8150 (p) REVERT: B 113 ASP cc_start: 0.7343 (t0) cc_final: 0.6973 (t0) REVERT: B 125 ASP cc_start: 0.7508 (m-30) cc_final: 0.7063 (m-30) REVERT: B 127 GLN cc_start: 0.7015 (tt0) cc_final: 0.6614 (tt0) REVERT: B 132 THR cc_start: 0.7975 (OUTLIER) cc_final: 0.7695 (m) REVERT: B 142 GLU cc_start: 0.7766 (pt0) cc_final: 0.7408 (pt0) REVERT: B 144 GLU cc_start: 0.7432 (pm20) cc_final: 0.6941 (pm20) REVERT: B 145 ILE cc_start: 0.8861 (mm) cc_final: 0.8553 (mm) REVERT: B 150 LEU cc_start: 0.8674 (mp) cc_final: 0.8431 (mp) REVERT: B 163 LYS cc_start: 0.8624 (mttt) cc_final: 0.8202 (mttt) REVERT: B 178 ASP cc_start: 0.6462 (t0) cc_final: 0.5931 (t0) REVERT: B 201 LYS cc_start: 0.8570 (mtpt) cc_final: 0.8200 (mtpt) REVERT: B 213 GLN cc_start: 0.8086 (tm-30) cc_final: 0.7002 (tm-30) REVERT: B 215 ASP cc_start: 0.6991 (m-30) cc_final: 0.6631 (m-30) REVERT: B 237 ASP cc_start: 0.8583 (t0) cc_final: 0.8177 (t0) REVERT: B 239 ASP cc_start: 0.7508 (m-30) cc_final: 0.6935 (m-30) REVERT: B 274 ARG cc_start: 0.8098 (mtt-85) cc_final: 0.7404 (mtt-85) REVERT: B 349 THR cc_start: 0.7785 (p) cc_final: 0.7227 (p) REVERT: B 350 GLN cc_start: 0.7982 (mm-40) cc_final: 0.7269 (mm-40) REVERT: B 353 PHE cc_start: 0.7946 (p90) cc_final: 0.7647 (p90) REVERT: B 387 LYS cc_start: 0.8500 (ttpt) cc_final: 0.7929 (ttmm) REVERT: B 397 ARG cc_start: 0.8587 (ptp90) cc_final: 0.8282 (ptp-110) REVERT: B 404 GLN cc_start: 0.7290 (pp30) cc_final: 0.6624 (pp30) REVERT: B 408 ARG cc_start: 0.7520 (mmt90) cc_final: 0.5443 (tpt170) REVERT: B 411 GLU cc_start: 0.7755 (mp0) cc_final: 0.7372 (mp0) REVERT: B 417 ASN cc_start: 0.7862 (t0) cc_final: 0.7398 (t0) REVERT: B 439 LYS cc_start: 0.8454 (OUTLIER) cc_final: 0.8187 (mttt) REVERT: B 481 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8333 (mmm-85) REVERT: B 510 TYR cc_start: 0.8020 (t80) cc_final: 0.7502 (t80) REVERT: B 520 ARG cc_start: 0.7712 (mtm-85) cc_final: 0.7447 (mtm-85) REVERT: B 524 TYR cc_start: 0.8506 (p90) cc_final: 0.8213 (p90) REVERT: B 530 LYS cc_start: 0.8568 (ptmt) cc_final: 0.7727 (ptmt) REVERT: B 550 GLN cc_start: 0.8424 (mm-40) cc_final: 0.8055 (mm-40) REVERT: B 570 LYS cc_start: 0.7732 (ptpt) cc_final: 0.7070 (ptpt) outliers start: 150 outliers final: 88 residues processed: 1711 average time/residue: 0.2185 time to fit residues: 589.9919 Evaluate side-chains 1733 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1625 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU 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 166 ASN Chi-restraints excluded: chain G residue 169 LEU 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 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 489 VAL 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 144 GLU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 236 THR Chi-restraints excluded: chain A residue 256 ARG Chi-restraints excluded: chain A residue 260 GLU 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 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 87 MET 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 236 THR Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain E residue 297 SER Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 403 HIS Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 442 ILE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 96 MET Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 245 THR Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 383 GLN Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 444 TYR 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 77 GLU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 112 VAL 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 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 383 GLN Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain D residue 556 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 69 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 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 71 LEU 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 265 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 469 ILE Chi-restraints excluded: chain B residue 565 ASN 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 349 optimal weight: 20.0000 chunk 203 optimal weight: 0.9980 chunk 305 optimal weight: 20.0000 chunk 108 optimal weight: 9.9990 chunk 398 optimal weight: 8.9990 chunk 356 optimal weight: 40.0000 chunk 214 optimal weight: 20.0000 chunk 113 optimal weight: 9.9990 chunk 373 optimal weight: 10.0000 chunk 252 optimal weight: 8.9990 chunk 137 optimal weight: 0.5980 overall best weight: 5.9186 ------------------------------------------------------------------------------- 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 446 ASN ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 426 ASN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN ** E 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 483 HIS ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 GLN ** F 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 403 HIS ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 127 GLN I 302 ASN I 492 ASN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN B 143 GLN B 234 HIS B 248 ASN B 282 ASN B 383 GLN B 416 GLN B 468 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.122321 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.103922 restraints weight = 55076.371| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.108052 restraints weight = 24833.378| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.110701 restraints weight = 13893.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3334 r_free = 0.3334 target = 0.112466 restraints weight = 8902.791| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.113693 restraints weight = 6297.589| |-----------------------------------------------------------------------------| r_work (final): 0.3322 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7340 moved from start: 0.2873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.090 33708 Z= 0.350 Angle : 0.661 8.646 46109 Z= 0.343 Chirality : 0.048 0.198 5018 Planarity : 0.006 0.071 6057 Dihedral : 6.038 57.548 4486 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.30 % Favored : 95.70 % Rotamer: Outliers : 5.05 % Allowed : 21.27 % Favored : 73.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.78 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.93 (0.13), residues: 3911 helix: -0.21 (0.42), residues: 129 sheet: -0.60 (0.16), residues: 975 loop : -0.64 (0.11), residues: 2807 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG E 581 TYR 0.052 0.003 TYR G 211 PHE 0.035 0.002 PHE D 353 TRP 0.029 0.002 TRP E 279 HIS 0.006 0.001 HIS D 384 Details of bonding type rmsd covalent geometry : bond 0.00725 (33700) covalent geometry : angle 0.65681 (46093) SS BOND : bond 0.00606 ( 8) SS BOND : angle 4.12324 ( 16) hydrogen bonds : bond 0.03917 ( 376) hydrogen bonds : angle 6.03824 ( 699) *********************** 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 1837 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 176 poor density : 1661 time to evaluate : 1.287 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: G 44 THR cc_start: 0.8422 (p) cc_final: 0.7943 (p) REVERT: G 60 GLU cc_start: 0.7623 (tt0) cc_final: 0.7204 (tt0) REVERT: G 79 TYR cc_start: 0.8713 (m-80) cc_final: 0.8031 (m-10) REVERT: G 87 MET cc_start: 0.7744 (tpp) cc_final: 0.7462 (tpp) REVERT: G 95 ASN cc_start: 0.7964 (m-40) cc_final: 0.7415 (m110) REVERT: G 100 ASP cc_start: 0.7181 (m-30) cc_final: 0.6629 (m-30) REVERT: G 112 VAL cc_start: 0.8296 (OUTLIER) cc_final: 0.8050 (t) REVERT: G 125 ASP cc_start: 0.7432 (m-30) cc_final: 0.7156 (m-30) REVERT: G 142 GLU cc_start: 0.8060 (pt0) cc_final: 0.7525 (pt0) REVERT: G 144 GLU cc_start: 0.7289 (pm20) cc_final: 0.6672 (pm20) REVERT: G 150 LEU cc_start: 0.8587 (mp) cc_final: 0.8378 (mp) REVERT: G 173 LEU cc_start: 0.8527 (tp) cc_final: 0.8303 (tp) REVERT: G 174 MET cc_start: 0.7733 (mtp) cc_final: 0.7220 (mtp) REVERT: G 207 PRO cc_start: 0.8841 (Cg_exo) cc_final: 0.8532 (Cg_endo) REVERT: G 223 THR cc_start: 0.9308 (OUTLIER) cc_final: 0.8900 (p) REVERT: G 237 ASP cc_start: 0.7791 (t0) cc_final: 0.7441 (t0) REVERT: G 247 GLU cc_start: 0.7671 (mp0) cc_final: 0.7457 (mp0) REVERT: G 248 ASN cc_start: 0.7823 (t0) cc_final: 0.7558 (t0) REVERT: G 259 ASP cc_start: 0.6862 (m-30) cc_final: 0.6589 (m-30) REVERT: G 297 SER cc_start: 0.7994 (p) cc_final: 0.7743 (p) REVERT: G 311 ASP cc_start: 0.7668 (p0) cc_final: 0.7358 (p0) REVERT: G 319 MET cc_start: 0.7794 (mmm) cc_final: 0.7466 (mmm) REVERT: G 335 GLU cc_start: 0.7045 (tt0) cc_final: 0.6572 (tt0) REVERT: G 350 GLN cc_start: 0.8003 (mt0) cc_final: 0.7276 (mt0) REVERT: G 380 PHE cc_start: 0.7855 (p90) cc_final: 0.6936 (p90) REVERT: G 382 ARG cc_start: 0.6249 (mtp180) cc_final: 0.5780 (mtp180) REVERT: G 383 GLN cc_start: 0.7793 (mt0) cc_final: 0.7495 (mt0) REVERT: G 396 GLU cc_start: 0.7652 (tt0) cc_final: 0.7274 (tt0) REVERT: G 417 ASN cc_start: 0.8333 (t0) cc_final: 0.8096 (t0) REVERT: G 429 VAL cc_start: 0.8756 (t) cc_final: 0.8540 (p) REVERT: G 457 LEU cc_start: 0.7935 (mt) cc_final: 0.7686 (mt) REVERT: G 472 LYS cc_start: 0.8197 (ttpt) cc_final: 0.7701 (ttpt) REVERT: G 475 ASP cc_start: 0.8267 (t0) cc_final: 0.7562 (t0) REVERT: G 476 THR cc_start: 0.8644 (p) cc_final: 0.8409 (t) REVERT: G 501 LYS cc_start: 0.8473 (tttt) cc_final: 0.7425 (ttpp) REVERT: G 530 LYS cc_start: 0.8273 (tmmt) cc_final: 0.6711 (ttmt) REVERT: G 538 LYS cc_start: 0.8112 (tttp) cc_final: 0.7758 (tttp) REVERT: G 570 LYS cc_start: 0.8233 (ptpt) cc_final: 0.7624 (ptpt) REVERT: G 575 LYS cc_start: 0.7947 (mmtm) cc_final: 0.7320 (mmtm) REVERT: G 578 LEU cc_start: 0.8635 (mt) cc_final: 0.8356 (mp) REVERT: G 582 LYS cc_start: 0.8600 (pmtt) cc_final: 0.8133 (pmtt) REVERT: A 47 ASN cc_start: 0.8059 (OUTLIER) cc_final: 0.7679 (t0) REVERT: A 52 LYS cc_start: 0.8201 (ttmm) cc_final: 0.7814 (ttmm) REVERT: A 87 MET cc_start: 0.7937 (tpt) cc_final: 0.7733 (tpt) REVERT: A 101 ILE cc_start: 0.8347 (mt) cc_final: 0.7917 (mt) REVERT: A 132 THR cc_start: 0.8055 (p) cc_final: 0.7766 (p) REVERT: A 147 ASN cc_start: 0.8511 (t0) cc_final: 0.8051 (t0) REVERT: A 150 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8113 (mp) REVERT: A 151 LYS cc_start: 0.8110 (mtmm) cc_final: 0.7711 (mtmm) REVERT: A 183 MET cc_start: 0.7737 (mmm) cc_final: 0.7381 (mmm) REVERT: A 194 THR cc_start: 0.8673 (OUTLIER) cc_final: 0.8389 (p) REVERT: A 201 LYS cc_start: 0.8461 (mtpp) cc_final: 0.8054 (mtpp) REVERT: A 216 ARG cc_start: 0.7532 (tpt-90) cc_final: 0.6910 (tpt-90) REVERT: A 234 HIS cc_start: 0.7888 (m170) cc_final: 0.7541 (m170) REVERT: A 237 ASP cc_start: 0.8204 (t0) cc_final: 0.7921 (t0) REVERT: A 244 TYR cc_start: 0.7731 (m-80) cc_final: 0.7450 (m-80) REVERT: A 247 GLU cc_start: 0.7656 (mp0) cc_final: 0.7395 (mp0) REVERT: A 256 ARG cc_start: 0.8102 (OUTLIER) cc_final: 0.7686 (tpp80) REVERT: A 275 LEU cc_start: 0.8526 (mt) cc_final: 0.8316 (mp) REVERT: A 278 THR cc_start: 0.8659 (p) cc_final: 0.8440 (p) REVERT: A 312 LYS cc_start: 0.8714 (mmmm) cc_final: 0.8276 (mmmm) REVERT: A 313 ARG cc_start: 0.8451 (mtt90) cc_final: 0.7854 (mtt90) REVERT: A 319 MET cc_start: 0.7719 (mtp) cc_final: 0.7227 (mtp) REVERT: A 335 GLU cc_start: 0.7229 (tt0) cc_final: 0.6763 (tt0) REVERT: A 342 TYR cc_start: 0.7346 (p90) cc_final: 0.7135 (p90) REVERT: A 343 TYR cc_start: 0.8234 (m-80) cc_final: 0.7869 (m-80) REVERT: A 345 PHE cc_start: 0.8205 (m-80) cc_final: 0.7694 (m-80) REVERT: A 346 GLU cc_start: 0.7127 (mt-10) cc_final: 0.6247 (mt-10) REVERT: A 350 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.7861 (mt0) REVERT: A 353 PHE cc_start: 0.8282 (p90) cc_final: 0.7837 (p90) REVERT: A 397 ARG cc_start: 0.8280 (mtm-85) cc_final: 0.8049 (mtt90) REVERT: A 399 THR cc_start: 0.8896 (OUTLIER) cc_final: 0.8610 (p) REVERT: A 400 TYR cc_start: 0.8299 (t80) cc_final: 0.8003 (t80) REVERT: A 403 HIS cc_start: 0.8200 (m90) cc_final: 0.7719 (m-70) REVERT: A 404 GLN cc_start: 0.7639 (pt0) cc_final: 0.7189 (tt0) REVERT: A 427 ASP cc_start: 0.7611 (p0) cc_final: 0.7036 (p0) REVERT: A 430 LEU cc_start: 0.8504 (tp) cc_final: 0.8254 (tp) REVERT: A 433 THR cc_start: 0.8467 (p) cc_final: 0.8006 (t) REVERT: A 439 LYS cc_start: 0.8628 (mmtp) cc_final: 0.8221 (UNCLASSIFIED) REVERT: A 448 PHE cc_start: 0.8279 (t80) cc_final: 0.7965 (t80) REVERT: A 473 GLU cc_start: 0.7276 (mm-30) cc_final: 0.6680 (mm-30) REVERT: A 511 ASP cc_start: 0.7371 (m-30) cc_final: 0.7162 (m-30) REVERT: A 519 SER cc_start: 0.8743 (t) cc_final: 0.8247 (p) REVERT: A 524 TYR cc_start: 0.8377 (p90) cc_final: 0.7639 (p90) REVERT: A 538 LYS cc_start: 0.8476 (ttmm) cc_final: 0.8063 (ttmm) REVERT: E 52 LYS cc_start: 0.8496 (ttmm) cc_final: 0.8217 (ttmm) REVERT: E 68 LEU cc_start: 0.8431 (tp) cc_final: 0.8210 (tp) REVERT: E 73 MET cc_start: 0.7591 (ptt) cc_final: 0.7290 (ptt) REVERT: E 75 GLU cc_start: 0.7585 (mm-30) cc_final: 0.7268 (mm-30) REVERT: E 100 ASP cc_start: 0.7163 (t0) cc_final: 0.6633 (t0) REVERT: E 131 ASN cc_start: 0.8115 (m-40) cc_final: 0.7819 (m-40) REVERT: E 142 GLU cc_start: 0.7566 (pt0) cc_final: 0.7225 (pt0) REVERT: E 178 ASP cc_start: 0.6826 (t0) cc_final: 0.6370 (t70) REVERT: E 191 ARG cc_start: 0.4740 (mtt180) cc_final: 0.3915 (mmt90) REVERT: E 193 GLU cc_start: 0.7142 (mt-10) cc_final: 0.6441 (mp0) REVERT: E 198 TYR cc_start: 0.8475 (m-80) cc_final: 0.8120 (m-80) REVERT: E 201 LYS cc_start: 0.8621 (mtpp) cc_final: 0.8354 (mtpp) REVERT: E 209 ARG cc_start: 0.8549 (pmt170) cc_final: 0.7412 (ptt180) REVERT: E 211 TYR cc_start: 0.6206 (m-80) cc_final: 0.4665 (m-10) REVERT: E 213 GLN cc_start: 0.8308 (tm-30) cc_final: 0.7948 (tm-30) REVERT: E 214 TRP cc_start: 0.8629 (p90) cc_final: 0.7949 (p90) REVERT: E 247 GLU cc_start: 0.7249 (mp0) cc_final: 0.7038 (mp0) REVERT: E 256 ARG cc_start: 0.8392 (mmm-85) cc_final: 0.7790 (mmm-85) REVERT: E 259 ASP cc_start: 0.7019 (m-30) cc_final: 0.6665 (m-30) REVERT: E 314 ARG cc_start: 0.5894 (mtp180) cc_final: 0.2824 (tpt90) REVERT: E 319 MET cc_start: 0.5425 (OUTLIER) cc_final: 0.5004 (tpp) REVERT: E 321 ASN cc_start: 0.7894 (p0) cc_final: 0.7540 (p0) REVERT: E 346 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.7165 (mp0) REVERT: E 387 LYS cc_start: 0.8579 (ttpt) cc_final: 0.8322 (ttpt) REVERT: E 389 THR cc_start: 0.8479 (p) cc_final: 0.8098 (t) REVERT: E 411 GLU cc_start: 0.7938 (mp0) cc_final: 0.7306 (mp0) REVERT: E 413 ASP cc_start: 0.6300 (t0) cc_final: 0.5739 (t0) REVERT: E 451 TYR cc_start: 0.3667 (OUTLIER) cc_final: 0.0945 (t80) REVERT: E 473 GLU cc_start: 0.7441 (mm-30) cc_final: 0.6967 (mm-30) REVERT: E 501 LYS cc_start: 0.8348 (tttt) cc_final: 0.8142 (ttpp) REVERT: E 505 ASN cc_start: 0.8374 (m-40) cc_final: 0.8173 (m-40) REVERT: E 524 TYR cc_start: 0.8371 (p90) cc_final: 0.7276 (p90) REVERT: E 544 THR cc_start: 0.7800 (p) cc_final: 0.7580 (p) REVERT: E 546 ASN cc_start: 0.8599 (p0) cc_final: 0.8136 (p0) REVERT: E 569 MET cc_start: 0.7384 (mmm) cc_final: 0.7092 (tmm) REVERT: E 575 LYS cc_start: 0.8429 (mmtm) cc_final: 0.8182 (mmtm) REVERT: E 582 LYS cc_start: 0.3690 (tttt) cc_final: 0.2510 (tttt) REVERT: F 52 LYS cc_start: 0.8667 (ttpp) cc_final: 0.8139 (ttpp) REVERT: F 54 LEU cc_start: 0.8399 (mm) cc_final: 0.8137 (mt) REVERT: F 80 ARG cc_start: 0.5884 (mmt180) cc_final: 0.5578 (tpt170) REVERT: F 81 ARG cc_start: 0.5906 (ptp-170) cc_final: 0.4443 (ptp-170) REVERT: F 95 ASN cc_start: 0.7496 (m-40) cc_final: 0.7264 (m-40) REVERT: F 109 TRP cc_start: 0.8650 (m100) cc_final: 0.8237 (m100) REVERT: F 127 GLN cc_start: 0.8245 (tp40) cc_final: 0.7796 (tp-100) REVERT: F 129 ILE cc_start: 0.9087 (mt) cc_final: 0.8176 (mm) REVERT: F 133 MET cc_start: 0.7510 (mpp) cc_final: 0.7298 (mpp) REVERT: F 145 ILE cc_start: 0.8876 (mt) cc_final: 0.8549 (mt) REVERT: F 147 ASN cc_start: 0.8316 (m-40) cc_final: 0.8063 (m-40) REVERT: F 166 ASN cc_start: 0.8549 (t0) cc_final: 0.8124 (t0) REVERT: F 186 THR cc_start: 0.8458 (p) cc_final: 0.8242 (p) REVERT: F 200 TRP cc_start: 0.8463 (p90) cc_final: 0.8242 (p90) REVERT: F 201 LYS cc_start: 0.8228 (mtpt) cc_final: 0.8001 (mtpt) REVERT: F 213 GLN cc_start: 0.8348 (tm-30) cc_final: 0.7374 (tm-30) REVERT: F 215 ASP cc_start: 0.7373 (m-30) cc_final: 0.6934 (m-30) REVERT: F 230 THR cc_start: 0.8459 (OUTLIER) cc_final: 0.8035 (p) REVERT: F 236 THR cc_start: 0.8630 (p) cc_final: 0.7977 (m) REVERT: F 245 THR cc_start: 0.8341 (OUTLIER) cc_final: 0.7954 (t) REVERT: F 248 ASN cc_start: 0.8151 (m-40) cc_final: 0.7943 (m-40) REVERT: F 254 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8158 (mm) REVERT: F 265 THR cc_start: 0.8247 (m) cc_final: 0.7827 (p) REVERT: F 271 LYS cc_start: 0.8217 (mtpp) cc_final: 0.8002 (mtpp) REVERT: F 281 THR cc_start: 0.8678 (p) cc_final: 0.7865 (t) REVERT: F 309 GLN cc_start: 0.7465 (mt0) cc_final: 0.7058 (mt0) REVERT: F 321 ASN cc_start: 0.7771 (p0) cc_final: 0.7501 (p0) REVERT: F 327 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7330 (mt-10) REVERT: F 350 GLN cc_start: 0.8041 (mt0) cc_final: 0.7279 (mt0) REVERT: F 380 PHE cc_start: 0.8022 (p90) cc_final: 0.7613 (p90) REVERT: F 396 GLU cc_start: 0.7527 (tt0) cc_final: 0.7300 (tt0) REVERT: F 403 HIS cc_start: 0.8236 (m-70) cc_final: 0.7897 (m-70) REVERT: F 409 TYR cc_start: 0.7806 (t80) cc_final: 0.7519 (t80) REVERT: F 411 GLU cc_start: 0.7843 (mp0) cc_final: 0.7220 (mp0) REVERT: F 413 ASP cc_start: 0.7106 (m-30) cc_final: 0.6597 (m-30) REVERT: F 433 THR cc_start: 0.8184 (p) cc_final: 0.7938 (m) REVERT: F 448 PHE cc_start: 0.7926 (t80) cc_final: 0.7461 (t80) REVERT: F 470 TRP cc_start: 0.8190 (p90) cc_final: 0.7666 (p90) REVERT: F 471 ASP cc_start: 0.7167 (OUTLIER) cc_final: 0.6675 (m-30) REVERT: F 472 LYS cc_start: 0.8598 (ttpt) cc_final: 0.8306 (ttpt) REVERT: F 501 LYS cc_start: 0.8339 (ttpt) cc_final: 0.7486 (ttpp) REVERT: F 524 TYR cc_start: 0.8674 (p90) cc_final: 0.8311 (p90) REVERT: F 536 LYS cc_start: 0.7990 (mtpp) cc_final: 0.7557 (mtpp) REVERT: F 538 LYS cc_start: 0.8494 (OUTLIER) cc_final: 0.8092 (ttpp) REVERT: F 550 GLN cc_start: 0.7925 (OUTLIER) cc_final: 0.7384 (mm110) REVERT: F 554 ASN cc_start: 0.8053 (p0) cc_final: 0.7729 (p0) REVERT: F 562 VAL cc_start: 0.8494 (m) cc_final: 0.8237 (p) REVERT: F 577 GLN cc_start: 0.7948 (mt0) cc_final: 0.7717 (mt0) REVERT: F 582 LYS cc_start: 0.8704 (ptmt) cc_final: 0.8386 (ptmt) REVERT: C 45 PHE cc_start: 0.8355 (t80) cc_final: 0.8135 (t80) REVERT: C 48 GLN cc_start: 0.8024 (mt0) cc_final: 0.7729 (mt0) REVERT: C 60 GLU cc_start: 0.7494 (tt0) cc_final: 0.7041 (tt0) REVERT: C 75 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7426 (mt-10) REVERT: C 95 ASN cc_start: 0.8199 (m-40) cc_final: 0.7439 (m-40) REVERT: C 112 VAL cc_start: 0.8639 (OUTLIER) cc_final: 0.8406 (m) REVERT: C 113 ASP cc_start: 0.7517 (t0) cc_final: 0.7227 (t0) REVERT: C 141 PHE cc_start: 0.8326 (t80) cc_final: 0.8106 (t80) REVERT: C 142 GLU cc_start: 0.7250 (mt-10) cc_final: 0.6641 (mp0) REVERT: C 143 GLN cc_start: 0.7991 (mt0) cc_final: 0.7466 (mt0) REVERT: C 144 GLU cc_start: 0.7523 (mt-10) cc_final: 0.6969 (mt-10) REVERT: C 151 LYS cc_start: 0.8322 (mttm) cc_final: 0.8039 (mttm) REVERT: C 174 MET cc_start: 0.7306 (mtp) cc_final: 0.7011 (mtp) REVERT: C 183 MET cc_start: 0.7710 (mmm) cc_final: 0.7475 (mmm) REVERT: C 190 MET cc_start: 0.7723 (tpp) cc_final: 0.7113 (tpp) REVERT: C 215 ASP cc_start: 0.6922 (m-30) cc_final: 0.6480 (m-30) REVERT: C 237 ASP cc_start: 0.7468 (t0) cc_final: 0.7153 (t0) REVERT: C 242 GLN cc_start: 0.7840 (mt0) cc_final: 0.7483 (mt0) REVERT: C 380 PHE cc_start: 0.8205 (p90) cc_final: 0.7123 (p90) REVERT: C 393 GLU cc_start: 0.7154 (pt0) cc_final: 0.6917 (pt0) REVERT: C 488 PHE cc_start: 0.8341 (m-80) cc_final: 0.7864 (m-80) REVERT: C 558 GLN cc_start: 0.8333 (pt0) cc_final: 0.7916 (pm20) REVERT: C 565 ASN cc_start: 0.8392 (p0) cc_final: 0.8042 (p0) REVERT: C 569 MET cc_start: 0.7094 (mmm) cc_final: 0.6827 (tmm) REVERT: C 570 LYS cc_start: 0.8158 (ptpt) cc_final: 0.7006 (ptmm) REVERT: D 48 GLN cc_start: 0.8494 (mm-40) cc_final: 0.8219 (mm-40) REVERT: D 49 THR cc_start: 0.7844 (p) cc_final: 0.7625 (p) REVERT: D 52 LYS cc_start: 0.8649 (ttmm) cc_final: 0.8343 (ttmm) REVERT: D 62 THR cc_start: 0.7634 (OUTLIER) cc_final: 0.7092 (t) REVERT: D 75 GLU cc_start: 0.7464 (mt-10) cc_final: 0.7149 (mt-10) REVERT: D 89 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8327 (ttmt) REVERT: D 126 TRP cc_start: 0.8760 (t-100) cc_final: 0.8322 (t-100) REVERT: D 129 ILE cc_start: 0.8650 (mt) cc_final: 0.8194 (mt) REVERT: D 133 MET cc_start: 0.7213 (mmt) cc_final: 0.6892 (mmt) REVERT: D 134 SER cc_start: 0.8535 (p) cc_final: 0.8298 (p) REVERT: D 142 GLU cc_start: 0.7766 (pt0) cc_final: 0.7299 (pt0) REVERT: D 144 GLU cc_start: 0.7297 (pm20) cc_final: 0.6680 (pm20) REVERT: D 163 LYS cc_start: 0.8226 (mttt) cc_final: 0.7908 (mttm) REVERT: D 166 ASN cc_start: 0.7589 (m-40) cc_final: 0.7354 (m-40) REVERT: D 180 ASN cc_start: 0.7801 (t0) cc_final: 0.7400 (t0) REVERT: D 190 MET cc_start: 0.7278 (mmm) cc_final: 0.6971 (mmm) REVERT: D 193 GLU cc_start: 0.6916 (tp30) cc_final: 0.6267 (tp30) REVERT: D 210 TYR cc_start: 0.8219 (p90) cc_final: 0.7952 (p90) REVERT: D 241 VAL cc_start: 0.8105 (t) cc_final: 0.7842 (p) REVERT: D 242 GLN cc_start: 0.8085 (tt0) cc_final: 0.7573 (tt0) REVERT: D 269 ASP cc_start: 0.7183 (p0) cc_final: 0.6854 (p0) REVERT: D 271 LYS cc_start: 0.8281 (mtpp) cc_final: 0.7980 (mtpp) REVERT: D 354 LYS cc_start: 0.8335 (tptm) cc_final: 0.7994 (tptm) REVERT: D 387 LYS cc_start: 0.8577 (ttmt) cc_final: 0.8351 (ttmt) REVERT: D 396 GLU cc_start: 0.7612 (tt0) cc_final: 0.7189 (tt0) REVERT: D 530 LYS cc_start: 0.8105 (ptmm) cc_final: 0.6342 (ptmm) REVERT: D 535 PHE cc_start: 0.8490 (m-80) cc_final: 0.8216 (m-80) REVERT: D 536 LYS cc_start: 0.8161 (ttpp) cc_final: 0.7811 (ttpp) REVERT: D 550 GLN cc_start: 0.7622 (mm-40) cc_final: 0.7327 (mm-40) REVERT: D 565 ASN cc_start: 0.8013 (p0) cc_final: 0.7669 (p0) REVERT: D 569 MET cc_start: 0.7032 (mmm) cc_final: 0.6695 (mmm) REVERT: D 570 LYS cc_start: 0.8362 (ptpt) cc_final: 0.7899 (ptpt) REVERT: D 575 LYS cc_start: 0.8185 (mmtm) cc_final: 0.7884 (mmtm) REVERT: I 67 ARG cc_start: 0.8145 (mmt-90) cc_final: 0.7794 (mmt-90) REVERT: I 89 LYS cc_start: 0.8480 (tppt) cc_final: 0.8117 (tppt) REVERT: I 115 ASN cc_start: 0.8256 (t0) cc_final: 0.7826 (t0) REVERT: I 126 TRP cc_start: 0.8580 (t-100) cc_final: 0.8245 (t-100) REVERT: I 135 GLU cc_start: 0.7135 (mp0) cc_final: 0.6891 (mp0) REVERT: I 144 GLU cc_start: 0.7852 (pt0) cc_final: 0.7464 (pt0) REVERT: I 146 PHE cc_start: 0.8312 (p90) cc_final: 0.7956 (p90) REVERT: I 147 ASN cc_start: 0.8347 (m-40) cc_final: 0.8050 (m-40) REVERT: I 165 TYR cc_start: 0.8436 (m-80) cc_final: 0.8179 (m-10) REVERT: I 177 LEU cc_start: 0.8429 (tp) cc_final: 0.8069 (tp) REVERT: I 183 MET cc_start: 0.8282 (mmm) cc_final: 0.7951 (mmm) REVERT: I 185 PHE cc_start: 0.8080 (t80) cc_final: 0.7654 (t80) REVERT: I 198 TYR cc_start: 0.7961 (m-80) cc_final: 0.7668 (m-80) REVERT: I 201 LYS cc_start: 0.8661 (mtpt) cc_final: 0.8339 (mtpt) REVERT: I 209 ARG cc_start: 0.3348 (mtt180) cc_final: 0.2330 (ptm160) REVERT: I 268 PHE cc_start: 0.8039 (m-80) cc_final: 0.7641 (m-80) REVERT: I 283 ARG cc_start: 0.7838 (tpp80) cc_final: 0.7553 (ttp80) REVERT: I 310 GLN cc_start: 0.8125 (mt0) cc_final: 0.7608 (mt0) REVERT: I 319 MET cc_start: 0.7044 (mtp) cc_final: 0.6739 (mtp) REVERT: I 327 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7361 (mm-30) REVERT: I 377 ARG cc_start: 0.8431 (ttt90) cc_final: 0.7946 (ttt90) REVERT: I 380 PHE cc_start: 0.7452 (p90) cc_final: 0.6327 (p90) REVERT: I 396 GLU cc_start: 0.7417 (tt0) cc_final: 0.7001 (tt0) REVERT: I 414 TRP cc_start: 0.8415 (p-90) cc_final: 0.7082 (p-90) REVERT: I 415 ILE cc_start: 0.8404 (mt) cc_final: 0.7819 (mt) REVERT: I 427 ASP cc_start: 0.8028 (t0) cc_final: 0.7657 (t0) REVERT: I 434 ASP cc_start: 0.7964 (m-30) cc_final: 0.7513 (m-30) REVERT: I 436 ILE cc_start: 0.8558 (mm) cc_final: 0.8355 (mm) REVERT: I 451 TYR cc_start: 0.8446 (t80) cc_final: 0.7981 (t80) REVERT: I 472 LYS cc_start: 0.8282 (tttt) cc_final: 0.8004 (tttt) REVERT: I 501 LYS cc_start: 0.8043 (OUTLIER) cc_final: 0.7811 (ttpp) REVERT: I 524 TYR cc_start: 0.7752 (p90) cc_final: 0.7422 (p90) REVERT: I 530 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.7930 (ptmt) REVERT: I 532 LYS cc_start: 0.8044 (ttmm) cc_final: 0.7635 (ttmm) REVERT: I 538 LYS cc_start: 0.8258 (tttp) cc_final: 0.7862 (tttp) REVERT: I 549 GLN cc_start: 0.8001 (tt0) cc_final: 0.6653 (tt0) REVERT: I 554 ASN cc_start: 0.7882 (p0) cc_final: 0.7469 (p0) REVERT: I 559 PHE cc_start: 0.8692 (m-80) cc_final: 0.8290 (m-10) REVERT: I 560 ASN cc_start: 0.8152 (m-40) cc_final: 0.7433 (m110) REVERT: I 569 MET cc_start: 0.6782 (mmm) cc_final: 0.6448 (mmm) REVERT: I 574 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7281 (mm-30) REVERT: I 575 LYS cc_start: 0.8519 (mmtm) cc_final: 0.8032 (mmtm) REVERT: I 582 LYS cc_start: 0.8347 (pttm) cc_final: 0.8125 (pttm) REVERT: B 52 LYS cc_start: 0.8399 (ttmm) cc_final: 0.8019 (ttmm) REVERT: B 62 THR cc_start: 0.8533 (m) cc_final: 0.7976 (p) REVERT: B 92 VAL cc_start: 0.8472 (t) cc_final: 0.8219 (p) REVERT: B 113 ASP cc_start: 0.7343 (t0) cc_final: 0.6957 (t0) REVERT: B 125 ASP cc_start: 0.7557 (m-30) cc_final: 0.7070 (m-30) REVERT: B 132 THR cc_start: 0.8080 (OUTLIER) cc_final: 0.7794 (m) REVERT: B 142 GLU cc_start: 0.7803 (pt0) cc_final: 0.7428 (pt0) REVERT: B 144 GLU cc_start: 0.7467 (pm20) cc_final: 0.7050 (pm20) REVERT: B 145 ILE cc_start: 0.8942 (mm) cc_final: 0.8645 (mm) REVERT: B 163 LYS cc_start: 0.8629 (mttt) cc_final: 0.8274 (mttt) REVERT: B 178 ASP cc_start: 0.6530 (t0) cc_final: 0.6101 (t0) REVERT: B 201 LYS cc_start: 0.8548 (mtpt) cc_final: 0.8151 (mtpt) REVERT: B 210 TYR cc_start: 0.8398 (p90) cc_final: 0.7837 (p90) REVERT: B 211 TYR cc_start: 0.7823 (m-80) cc_final: 0.7502 (m-80) REVERT: B 215 ASP cc_start: 0.7087 (m-30) cc_final: 0.6535 (m-30) REVERT: B 237 ASP cc_start: 0.8586 (t0) cc_final: 0.8288 (t0) REVERT: B 239 ASP cc_start: 0.7594 (m-30) cc_final: 0.7041 (m-30) REVERT: B 247 GLU cc_start: 0.7466 (mp0) cc_final: 0.7022 (mp0) REVERT: B 274 ARG cc_start: 0.8102 (mtt-85) cc_final: 0.7449 (mtt-85) REVERT: B 283 ARG cc_start: 0.5231 (mtt180) cc_final: 0.4230 (ttm170) REVERT: B 349 THR cc_start: 0.7924 (p) cc_final: 0.7606 (p) REVERT: B 353 PHE cc_start: 0.8010 (p90) cc_final: 0.7750 (p90) REVERT: B 387 LYS cc_start: 0.8537 (ttpt) cc_final: 0.7991 (ttmm) REVERT: B 397 ARG cc_start: 0.8545 (ptp90) cc_final: 0.8155 (ptp-110) REVERT: B 404 GLN cc_start: 0.7218 (pp30) cc_final: 0.6555 (pp30) REVERT: B 408 ARG cc_start: 0.7626 (mmt90) cc_final: 0.5448 (tpt170) REVERT: B 411 GLU cc_start: 0.7805 (mp0) cc_final: 0.7375 (mp0) REVERT: B 439 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8159 (mttt) REVERT: B 479 LYS cc_start: 0.8671 (mttm) cc_final: 0.8394 (mttm) REVERT: B 481 ARG cc_start: 0.8653 (mmm-85) cc_final: 0.8418 (mmm-85) REVERT: B 510 TYR cc_start: 0.8067 (t80) cc_final: 0.7594 (t80) REVERT: B 524 TYR cc_start: 0.8546 (p90) cc_final: 0.8299 (p90) REVERT: B 530 LYS cc_start: 0.8656 (ptmt) cc_final: 0.7813 (ptmt) REVERT: B 570 LYS cc_start: 0.7678 (ptpt) cc_final: 0.7151 (ptpt) outliers start: 176 outliers final: 115 residues processed: 1708 average time/residue: 0.2164 time to fit residues: 581.7989 Evaluate side-chains 1784 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 1645 time to evaluate : 1.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU 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 148 VAL Chi-restraints excluded: chain G residue 151 LYS 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 223 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 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 436 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 489 VAL Chi-restraints excluded: chain G residue 497 GLN 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 82 VAL Chi-restraints excluded: chain A residue 98 LEU 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 194 THR Chi-restraints excluded: chain A residue 230 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 349 THR Chi-restraints excluded: chain A residue 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 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 153 VAL Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain E residue 297 SER Chi-restraints excluded: chain E residue 305 ASP Chi-restraints excluded: chain E residue 319 MET 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 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 490 CYS Chi-restraints excluded: chain E residue 551 MET Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER 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 245 THR Chi-restraints excluded: chain F residue 254 LEU Chi-restraints excluded: chain F residue 260 GLU Chi-restraints excluded: chain F residue 319 MET Chi-restraints excluded: chain F residue 349 THR Chi-restraints excluded: chain F residue 383 GLN 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 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 112 VAL Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 260 GLU Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 399 THR Chi-restraints excluded: chain C residue 522 VAL Chi-restraints excluded: chain C residue 571 ILE Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 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 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 458 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 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 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 530 LYS Chi-restraints excluded: chain I residue 570 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 148 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 425 THR Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 565 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 332 optimal weight: 1.9990 chunk 58 optimal weight: 4.9990 chunk 113 optimal weight: 2.9990 chunk 172 optimal weight: 20.0000 chunk 182 optimal weight: 6.9990 chunk 74 optimal weight: 9.9990 chunk 280 optimal weight: 0.0980 chunk 303 optimal weight: 6.9990 chunk 225 optimal weight: 4.9990 chunk 190 optimal weight: 0.7980 chunk 338 optimal weight: 10.0000 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 404 GLN ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 180 ASN ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN ** A 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 48 GLN E 248 ASN E 296 GLN E 403 HIS E 446 ASN E 483 HIS ** 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 428 ASN ** F 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 560 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 318 GLN I 350 GLN I 428 ASN I 492 ASN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN 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: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.125913 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.107485 restraints weight = 54220.377| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.111665 restraints weight = 24384.726| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.114354 restraints weight = 13600.864| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.116115 restraints weight = 8664.734| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.117294 restraints weight = 6123.741| |-----------------------------------------------------------------------------| r_work (final): 0.3336 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7297 moved from start: 0.3055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 33708 Z= 0.156 Angle : 0.593 12.582 46109 Z= 0.301 Chirality : 0.044 0.207 5018 Planarity : 0.005 0.069 6057 Dihedral : 5.659 59.909 4486 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 4.56 % Allowed : 22.79 % Favored : 72.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.78 (0.13), residues: 3911 helix: 0.04 (0.42), residues: 129 sheet: -0.50 (0.16), residues: 965 loop : -0.54 (0.11), residues: 2817 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG B 520 TYR 0.039 0.002 TYR G 211 PHE 0.033 0.002 PHE D 353 TRP 0.029 0.001 TRP E 279 HIS 0.004 0.001 HIS F 222 Details of bonding type rmsd covalent geometry : bond 0.00337 (33700) covalent geometry : angle 0.59005 (46093) SS BOND : bond 0.00459 ( 8) SS BOND : angle 3.40115 ( 16) hydrogen bonds : bond 0.03319 ( 376) hydrogen bonds : angle 5.81365 ( 699) *********************** 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 1831 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 159 poor density : 1672 time to evaluate : 1.237 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: G 60 GLU cc_start: 0.7645 (tt0) cc_final: 0.7247 (tt0) REVERT: G 79 TYR cc_start: 0.8742 (m-80) cc_final: 0.8048 (m-10) REVERT: G 87 MET cc_start: 0.7762 (tpp) cc_final: 0.7471 (tpp) REVERT: G 95 ASN cc_start: 0.7885 (m-40) cc_final: 0.7313 (m110) REVERT: G 100 ASP cc_start: 0.6964 (m-30) cc_final: 0.6518 (m-30) REVERT: G 112 VAL cc_start: 0.8244 (OUTLIER) cc_final: 0.7977 (t) REVERT: G 120 TRP cc_start: 0.8388 (m100) cc_final: 0.7758 (m100) REVERT: G 125 ASP cc_start: 0.7377 (m-30) cc_final: 0.7092 (m-30) REVERT: G 142 GLU cc_start: 0.8016 (pt0) cc_final: 0.7488 (pt0) REVERT: G 143 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7634 (mt0) REVERT: G 144 GLU cc_start: 0.7248 (pm20) cc_final: 0.7004 (pm20) REVERT: G 173 LEU cc_start: 0.8474 (tp) cc_final: 0.8220 (tp) REVERT: G 174 MET cc_start: 0.7745 (mtp) cc_final: 0.7247 (mtp) REVERT: G 207 PRO cc_start: 0.8837 (Cg_exo) cc_final: 0.8489 (Cg_endo) REVERT: G 223 THR cc_start: 0.9205 (OUTLIER) cc_final: 0.8791 (p) REVERT: G 237 ASP cc_start: 0.7708 (t0) cc_final: 0.7298 (t0) REVERT: G 248 ASN cc_start: 0.7765 (t0) cc_final: 0.7555 (t0) REVERT: G 259 ASP cc_start: 0.6815 (m-30) cc_final: 0.6527 (m-30) REVERT: G 297 SER cc_start: 0.7958 (p) cc_final: 0.7708 (p) REVERT: G 311 ASP cc_start: 0.7632 (p0) cc_final: 0.7415 (p0) REVERT: G 312 LYS cc_start: 0.8559 (mmtt) cc_final: 0.8355 (mmtt) REVERT: G 319 MET cc_start: 0.7715 (mmm) cc_final: 0.7342 (mmm) REVERT: G 323 ASN cc_start: 0.8409 (m-40) cc_final: 0.7972 (m-40) REVERT: G 324 TYR cc_start: 0.7667 (m-80) cc_final: 0.7205 (m-80) REVERT: G 335 GLU cc_start: 0.7038 (tt0) cc_final: 0.6524 (tt0) REVERT: G 350 GLN cc_start: 0.7840 (mt0) cc_final: 0.7204 (mt0) REVERT: G 380 PHE cc_start: 0.7736 (p90) cc_final: 0.6944 (p90) REVERT: G 382 ARG cc_start: 0.6058 (mtp180) cc_final: 0.5588 (mtp180) REVERT: G 383 GLN cc_start: 0.7744 (mt0) cc_final: 0.7390 (mt0) REVERT: G 396 GLU cc_start: 0.7631 (tt0) cc_final: 0.7278 (tt0) REVERT: G 417 ASN cc_start: 0.8305 (t0) cc_final: 0.8085 (t0) REVERT: G 429 VAL cc_start: 0.8652 (OUTLIER) cc_final: 0.8384 (p) REVERT: G 472 LYS cc_start: 0.8160 (ttpt) cc_final: 0.7669 (ttpt) REVERT: G 475 ASP cc_start: 0.8278 (t0) cc_final: 0.7543 (t0) REVERT: G 476 THR cc_start: 0.8626 (p) cc_final: 0.8402 (t) REVERT: G 501 LYS cc_start: 0.8441 (tttt) cc_final: 0.7403 (ttpp) REVERT: G 530 LYS cc_start: 0.8196 (tmmt) cc_final: 0.7343 (ttmt) REVERT: G 570 LYS cc_start: 0.8214 (ptpt) cc_final: 0.7721 (ptpt) REVERT: G 574 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6780 (mm-30) REVERT: G 575 LYS cc_start: 0.7892 (mmtm) cc_final: 0.7310 (mmtm) REVERT: G 577 GLN cc_start: 0.8043 (mt0) cc_final: 0.7539 (mt0) REVERT: G 582 LYS cc_start: 0.8667 (pmtt) cc_final: 0.8128 (pmtt) REVERT: A 47 ASN cc_start: 0.7994 (OUTLIER) cc_final: 0.7633 (t0) REVERT: A 52 LYS cc_start: 0.8174 (ttmm) cc_final: 0.7771 (ttmm) REVERT: A 87 MET cc_start: 0.7904 (tpt) cc_final: 0.7554 (tpt) REVERT: A 111 LEU cc_start: 0.8668 (tp) cc_final: 0.8447 (tt) REVERT: A 132 THR cc_start: 0.8030 (p) cc_final: 0.7763 (p) REVERT: A 147 ASN cc_start: 0.8489 (t0) cc_final: 0.8021 (t0) REVERT: A 150 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8093 (mp) REVERT: A 151 LYS cc_start: 0.8109 (mtmm) cc_final: 0.7778 (mtmm) REVERT: A 183 MET cc_start: 0.7683 (mmm) cc_final: 0.7363 (mmm) REVERT: A 194 THR cc_start: 0.8694 (OUTLIER) cc_final: 0.8356 (p) REVERT: A 201 LYS cc_start: 0.8447 (mtpp) cc_final: 0.8052 (mtpp) REVERT: A 216 ARG cc_start: 0.7453 (tpt-90) cc_final: 0.6947 (tpt-90) REVERT: A 218 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8769 (tp) REVERT: A 234 HIS cc_start: 0.7831 (m170) cc_final: 0.7386 (m170) REVERT: A 237 ASP cc_start: 0.8191 (t0) cc_final: 0.7891 (t0) REVERT: A 243 PHE cc_start: 0.8402 (t80) cc_final: 0.8179 (t80) REVERT: A 244 TYR cc_start: 0.7634 (m-80) cc_final: 0.7382 (m-80) REVERT: A 247 GLU cc_start: 0.7584 (mp0) cc_final: 0.7258 (mp0) REVERT: A 256 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7510 (tpp80) REVERT: A 275 LEU cc_start: 0.8471 (mt) cc_final: 0.8216 (mp) REVERT: A 278 THR cc_start: 0.8683 (p) cc_final: 0.8465 (p) REVERT: A 312 LYS cc_start: 0.8728 (mmmm) cc_final: 0.8316 (mmmm) REVERT: A 313 ARG cc_start: 0.8435 (mtt90) cc_final: 0.7881 (mtt90) REVERT: A 319 MET cc_start: 0.7632 (mtp) cc_final: 0.7175 (mtp) REVERT: A 335 GLU cc_start: 0.7195 (tt0) cc_final: 0.6735 (tt0) REVERT: A 345 PHE cc_start: 0.8162 (m-80) cc_final: 0.7642 (m-80) REVERT: A 346 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6101 (mt-10) REVERT: A 350 GLN cc_start: 0.8393 (OUTLIER) cc_final: 0.7878 (mt0) REVERT: A 353 PHE cc_start: 0.8288 (p90) cc_final: 0.7852 (p90) REVERT: A 400 TYR cc_start: 0.8311 (t80) cc_final: 0.8013 (t80) REVERT: A 403 HIS cc_start: 0.8156 (m90) cc_final: 0.7615 (m-70) REVERT: A 404 GLN cc_start: 0.7689 (pt0) cc_final: 0.7280 (tt0) REVERT: A 427 ASP cc_start: 0.7564 (p0) cc_final: 0.6986 (p0) REVERT: A 439 LYS cc_start: 0.8615 (mmtp) cc_final: 0.8223 (UNCLASSIFIED) REVERT: A 473 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6626 (mm-30) REVERT: A 511 ASP cc_start: 0.7355 (m-30) cc_final: 0.7079 (m-30) REVERT: A 519 SER cc_start: 0.8778 (t) cc_final: 0.8296 (p) REVERT: A 522 VAL cc_start: 0.8238 (t) cc_final: 0.7751 (p) REVERT: A 538 LYS cc_start: 0.8512 (ttmm) cc_final: 0.8088 (ttmm) REVERT: E 48 GLN cc_start: 0.8073 (mt0) cc_final: 0.7601 (mm-40) REVERT: E 52 LYS cc_start: 0.8470 (ttmm) cc_final: 0.8210 (ttmm) REVERT: E 68 LEU cc_start: 0.8411 (tp) cc_final: 0.8183 (tp) REVERT: E 100 ASP cc_start: 0.7130 (t0) cc_final: 0.6552 (t0) REVERT: E 129 ILE cc_start: 0.8957 (mt) cc_final: 0.8637 (mt) REVERT: E 131 ASN cc_start: 0.8034 (m-40) cc_final: 0.7604 (m-40) REVERT: E 142 GLU cc_start: 0.7571 (pt0) cc_final: 0.7230 (pt0) REVERT: E 178 ASP cc_start: 0.6785 (t0) cc_final: 0.6365 (t70) REVERT: E 191 ARG cc_start: 0.4371 (mtt180) cc_final: 0.3826 (mmt90) REVERT: E 193 GLU cc_start: 0.7167 (OUTLIER) cc_final: 0.6493 (mp0) REVERT: E 198 TYR cc_start: 0.8373 (m-80) cc_final: 0.7983 (m-80) REVERT: E 201 LYS cc_start: 0.8592 (mtpp) cc_final: 0.8329 (mtpp) REVERT: E 209 ARG cc_start: 0.8529 (pmt170) cc_final: 0.7259 (ptt180) REVERT: E 211 TYR cc_start: 0.6051 (m-80) cc_final: 0.4541 (m-10) REVERT: E 213 GLN cc_start: 0.8278 (tm-30) cc_final: 0.7664 (tm-30) REVERT: E 214 TRP cc_start: 0.8554 (p90) cc_final: 0.7951 (p90) REVERT: E 256 ARG cc_start: 0.8511 (mmm-85) cc_final: 0.7924 (mmm-85) REVERT: E 259 ASP cc_start: 0.7020 (m-30) cc_final: 0.6677 (m-30) REVERT: E 314 ARG cc_start: 0.5748 (mtp180) cc_final: 0.2697 (tpt90) REVERT: E 321 ASN cc_start: 0.7871 (p0) cc_final: 0.7581 (p0) REVERT: E 346 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7138 (mp0) REVERT: E 380 PHE cc_start: 0.7951 (p90) cc_final: 0.6797 (p90) REVERT: E 386 GLN cc_start: 0.7806 (tt0) cc_final: 0.7577 (tt0) REVERT: E 387 LYS cc_start: 0.8506 (ttpt) cc_final: 0.8287 (ttpt) REVERT: E 389 THR cc_start: 0.8422 (p) cc_final: 0.7996 (t) REVERT: E 396 GLU cc_start: 0.7380 (tt0) cc_final: 0.7151 (tt0) REVERT: E 411 GLU cc_start: 0.7887 (mp0) cc_final: 0.7269 (mp0) REVERT: E 413 ASP cc_start: 0.6189 (t0) cc_final: 0.5533 (t0) REVERT: E 451 TYR cc_start: 0.3889 (OUTLIER) cc_final: 0.1128 (t80) REVERT: E 473 GLU cc_start: 0.7413 (mm-30) cc_final: 0.6933 (mm-30) REVERT: E 501 LYS cc_start: 0.8374 (tttt) cc_final: 0.8158 (ttpp) REVERT: E 505 ASN cc_start: 0.8343 (m-40) cc_final: 0.8111 (m-40) REVERT: E 524 TYR cc_start: 0.8416 (p90) cc_final: 0.7446 (p90) REVERT: E 544 THR cc_start: 0.7852 (p) cc_final: 0.7623 (p) REVERT: E 546 ASN cc_start: 0.8606 (p0) cc_final: 0.8140 (p0) REVERT: E 569 MET cc_start: 0.7363 (mmm) cc_final: 0.7144 (tmm) REVERT: E 575 LYS cc_start: 0.8403 (mmtm) cc_final: 0.8159 (mmtm) REVERT: E 581 ARG cc_start: 0.8467 (ttm170) cc_final: 0.8048 (ptp90) REVERT: E 582 LYS cc_start: 0.3907 (tttt) cc_final: 0.2793 (ttmt) REVERT: F 52 LYS cc_start: 0.8684 (ttpp) cc_final: 0.8138 (ttpp) REVERT: F 54 LEU cc_start: 0.8429 (mm) cc_final: 0.8159 (mt) REVERT: F 73 MET cc_start: 0.8126 (tmm) cc_final: 0.7397 (tmm) REVERT: F 80 ARG cc_start: 0.5867 (mmt180) cc_final: 0.5650 (tpt170) REVERT: F 81 ARG cc_start: 0.5738 (ptp-170) cc_final: 0.3956 (ptp-170) REVERT: F 95 ASN cc_start: 0.7464 (m-40) cc_final: 0.7203 (m-40) REVERT: F 109 TRP cc_start: 0.8659 (m100) cc_final: 0.8323 (m100) REVERT: F 127 GLN cc_start: 0.8226 (tp40) cc_final: 0.7816 (tp-100) REVERT: F 129 ILE cc_start: 0.9060 (mt) cc_final: 0.8200 (mm) REVERT: F 133 MET cc_start: 0.7449 (mpp) cc_final: 0.7200 (mpp) REVERT: F 145 ILE cc_start: 0.8841 (mt) cc_final: 0.8493 (mt) REVERT: F 147 ASN cc_start: 0.8340 (m-40) cc_final: 0.8011 (m-40) REVERT: F 166 ASN cc_start: 0.8522 (t0) cc_final: 0.8304 (t0) REVERT: F 173 LEU cc_start: 0.8417 (tp) cc_final: 0.8185 (tp) REVERT: F 186 THR cc_start: 0.8427 (p) cc_final: 0.8217 (p) REVERT: F 201 LYS cc_start: 0.8221 (mtpt) cc_final: 0.7997 (mtpt) REVERT: F 213 GLN cc_start: 0.8350 (tm-30) cc_final: 0.7611 (tm-30) REVERT: F 230 THR cc_start: 0.8433 (m) cc_final: 0.8001 (p) REVERT: F 236 THR cc_start: 0.8622 (p) cc_final: 0.8012 (m) REVERT: F 237 ASP cc_start: 0.7181 (t0) cc_final: 0.6915 (t0) REVERT: F 248 ASN cc_start: 0.8106 (m-40) cc_final: 0.7866 (m-40) REVERT: F 254 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8148 (mm) REVERT: F 265 THR cc_start: 0.8133 (m) cc_final: 0.7450 (p) REVERT: F 267 PHE cc_start: 0.8352 (m-80) cc_final: 0.8052 (m-10) REVERT: F 271 LYS cc_start: 0.8165 (mtpp) cc_final: 0.7952 (mtpp) REVERT: F 276 THR cc_start: 0.7713 (p) cc_final: 0.7495 (p) REVERT: F 281 THR cc_start: 0.8621 (p) cc_final: 0.7918 (t) REVERT: F 309 GLN cc_start: 0.7417 (mt0) cc_final: 0.7046 (mt0) REVERT: F 321 ASN cc_start: 0.7713 (p0) cc_final: 0.7413 (p0) REVERT: F 327 GLU cc_start: 0.7554 (mt-10) cc_final: 0.7199 (mt-10) REVERT: F 350 GLN cc_start: 0.8022 (mt0) cc_final: 0.7265 (mt0) REVERT: F 380 PHE cc_start: 0.8002 (p90) cc_final: 0.7595 (p90) REVERT: F 396 GLU cc_start: 0.7476 (tt0) cc_final: 0.7151 (tt0) REVERT: F 403 HIS cc_start: 0.8179 (m-70) cc_final: 0.7876 (m-70) REVERT: F 409 TYR cc_start: 0.7832 (t80) cc_final: 0.7573 (t80) REVERT: F 411 GLU cc_start: 0.7782 (mp0) cc_final: 0.7153 (mp0) REVERT: F 413 ASP cc_start: 0.7030 (m-30) cc_final: 0.6509 (m-30) REVERT: F 428 ASN cc_start: 0.8241 (m110) cc_final: 0.7998 (m110) REVERT: F 433 THR cc_start: 0.8137 (p) cc_final: 0.7896 (m) REVERT: F 448 PHE cc_start: 0.7907 (t80) cc_final: 0.7396 (t80) REVERT: F 470 TRP cc_start: 0.8163 (p90) cc_final: 0.7622 (p90) REVERT: F 471 ASP cc_start: 0.7037 (OUTLIER) cc_final: 0.6789 (m-30) REVERT: F 501 LYS cc_start: 0.8311 (ttpt) cc_final: 0.7966 (ttpp) REVERT: F 520 ARG cc_start: 0.7632 (mtm-85) cc_final: 0.7267 (mtm-85) REVERT: F 536 LYS cc_start: 0.7978 (mtpp) cc_final: 0.7526 (mtpp) REVERT: F 538 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8076 (ttpp) REVERT: F 550 GLN cc_start: 0.7828 (OUTLIER) cc_final: 0.7563 (mm110) REVERT: F 554 ASN cc_start: 0.8046 (p0) cc_final: 0.7562 (p0) REVERT: F 562 VAL cc_start: 0.8498 (m) cc_final: 0.8288 (p) REVERT: F 569 MET cc_start: 0.7051 (mmm) cc_final: 0.6750 (tmm) REVERT: F 577 GLN cc_start: 0.7829 (mt0) cc_final: 0.7587 (mt0) REVERT: F 582 LYS cc_start: 0.8746 (ptmt) cc_final: 0.8465 (ptmt) REVERT: F 583 LEU cc_start: 0.9020 (tt) cc_final: 0.8806 (tp) REVERT: C 45 PHE cc_start: 0.8379 (t80) cc_final: 0.8175 (t80) REVERT: C 46 ASN cc_start: 0.8145 (t0) cc_final: 0.7794 (t0) REVERT: C 48 GLN cc_start: 0.8075 (mt0) cc_final: 0.7199 (mt0) REVERT: C 50 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7099 (mt-10) REVERT: C 60 GLU cc_start: 0.7449 (tt0) cc_final: 0.7007 (tt0) REVERT: C 64 ASN cc_start: 0.8440 (m-40) cc_final: 0.7856 (m-40) REVERT: C 75 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7375 (mt-10) REVERT: C 95 ASN cc_start: 0.8148 (m-40) cc_final: 0.7529 (m-40) REVERT: C 112 VAL cc_start: 0.8605 (OUTLIER) cc_final: 0.8377 (m) REVERT: C 142 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6635 (mp0) REVERT: C 143 GLN cc_start: 0.7927 (mt0) cc_final: 0.7416 (mt0) REVERT: C 144 GLU cc_start: 0.7481 (mt-10) cc_final: 0.6881 (mt-10) REVERT: C 151 LYS cc_start: 0.8317 (mttm) cc_final: 0.8027 (mttm) REVERT: C 174 MET cc_start: 0.7337 (mtp) cc_final: 0.6928 (mtp) REVERT: C 183 MET cc_start: 0.7636 (mmm) cc_final: 0.7385 (mmm) REVERT: C 190 MET cc_start: 0.7705 (tpp) cc_final: 0.7048 (tpp) REVERT: C 215 ASP cc_start: 0.6857 (m-30) cc_final: 0.6398 (m-30) REVERT: C 237 ASP cc_start: 0.7484 (t0) cc_final: 0.7108 (t0) REVERT: C 242 GLN cc_start: 0.7897 (mt0) cc_final: 0.7628 (mt0) REVERT: C 380 PHE cc_start: 0.8167 (p90) cc_final: 0.7017 (p90) REVERT: C 393 GLU cc_start: 0.7138 (pt0) cc_final: 0.6899 (pt0) REVERT: C 469 ILE cc_start: 0.8214 (mt) cc_final: 0.7878 (mp) REVERT: C 488 PHE cc_start: 0.8309 (m-80) cc_final: 0.7911 (m-80) REVERT: C 492 ASN cc_start: 0.7590 (t0) cc_final: 0.6920 (t0) REVERT: C 501 LYS cc_start: 0.8799 (ttpt) cc_final: 0.8423 (ttpt) REVERT: C 558 GLN cc_start: 0.8349 (pt0) cc_final: 0.7976 (pm20) REVERT: C 569 MET cc_start: 0.7102 (mmm) cc_final: 0.6868 (tmm) REVERT: D 49 THR cc_start: 0.7823 (p) cc_final: 0.7539 (p) REVERT: D 52 LYS cc_start: 0.8630 (ttmm) cc_final: 0.8381 (ttmm) REVERT: D 62 THR cc_start: 0.7491 (OUTLIER) cc_final: 0.6980 (t) REVERT: D 75 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7066 (mt-10) REVERT: D 89 LYS cc_start: 0.8628 (OUTLIER) cc_final: 0.8318 (ttmt) REVERT: D 126 TRP cc_start: 0.8724 (t-100) cc_final: 0.8242 (t-100) REVERT: D 129 ILE cc_start: 0.8647 (mt) cc_final: 0.8273 (mt) REVERT: D 133 MET cc_start: 0.7093 (mmt) cc_final: 0.6804 (mmt) REVERT: D 134 SER cc_start: 0.8580 (p) cc_final: 0.8321 (p) REVERT: D 142 GLU cc_start: 0.7719 (pt0) cc_final: 0.7292 (pt0) REVERT: D 144 GLU cc_start: 0.7204 (pm20) cc_final: 0.6599 (pm20) REVERT: D 163 LYS cc_start: 0.8194 (mttt) cc_final: 0.7870 (mttm) REVERT: D 166 ASN cc_start: 0.7562 (m-40) cc_final: 0.7292 (m-40) REVERT: D 180 ASN cc_start: 0.7775 (t0) cc_final: 0.7434 (t0) REVERT: D 193 GLU cc_start: 0.6852 (tp30) cc_final: 0.6180 (tp30) REVERT: D 209 ARG cc_start: 0.5500 (ptt180) cc_final: 0.3824 (ppt170) REVERT: D 210 TYR cc_start: 0.8282 (p90) cc_final: 0.7965 (p90) REVERT: D 241 VAL cc_start: 0.8118 (t) cc_final: 0.7856 (p) REVERT: D 242 GLN cc_start: 0.8077 (tt0) cc_final: 0.7528 (tt0) REVERT: D 269 ASP cc_start: 0.7146 (p0) cc_final: 0.6787 (p0) REVERT: D 271 LYS cc_start: 0.8253 (mtpp) cc_final: 0.7996 (mtpp) REVERT: D 354 LYS cc_start: 0.8365 (tptm) cc_final: 0.7993 (tptm) REVERT: D 387 LYS cc_start: 0.8540 (ttmt) cc_final: 0.8314 (ttmt) REVERT: D 396 GLU cc_start: 0.7533 (tt0) cc_final: 0.7089 (tt0) REVERT: D 530 LYS cc_start: 0.8125 (ptmm) cc_final: 0.6383 (ptmm) REVERT: D 536 LYS cc_start: 0.8112 (ttpp) cc_final: 0.7715 (ttpp) REVERT: D 550 GLN cc_start: 0.7587 (mm-40) cc_final: 0.7334 (mm-40) REVERT: D 565 ASN cc_start: 0.7952 (p0) cc_final: 0.7604 (p0) REVERT: D 569 MET cc_start: 0.7058 (mmm) cc_final: 0.6716 (mmm) REVERT: D 570 LYS cc_start: 0.8348 (ptpt) cc_final: 0.7880 (ptpt) REVERT: D 575 LYS cc_start: 0.8230 (mmtm) cc_final: 0.7918 (mmtm) REVERT: I 67 ARG cc_start: 0.8133 (mmt-90) cc_final: 0.7716 (mmt-90) REVERT: I 89 LYS cc_start: 0.8481 (tppt) cc_final: 0.8101 (tppt) REVERT: I 115 ASN cc_start: 0.8297 (t0) cc_final: 0.7952 (t0) REVERT: I 120 TRP cc_start: 0.8585 (m100) cc_final: 0.7969 (m100) REVERT: I 126 TRP cc_start: 0.8470 (t-100) cc_final: 0.8200 (t-100) REVERT: I 135 GLU cc_start: 0.7125 (mp0) cc_final: 0.6920 (mp0) REVERT: I 146 PHE cc_start: 0.8316 (p90) cc_final: 0.7923 (p90) REVERT: I 147 ASN cc_start: 0.8215 (m-40) cc_final: 0.7997 (m-40) REVERT: I 165 TYR cc_start: 0.8430 (m-80) cc_final: 0.8197 (m-10) REVERT: I 177 LEU cc_start: 0.8404 (tp) cc_final: 0.8035 (tp) REVERT: I 185 PHE cc_start: 0.8120 (t80) cc_final: 0.7696 (t80) REVERT: I 198 TYR cc_start: 0.7898 (m-80) cc_final: 0.7625 (m-80) REVERT: I 201 LYS cc_start: 0.8664 (mtpt) cc_final: 0.8356 (mtpt) REVERT: I 209 ARG cc_start: 0.3224 (mtt180) cc_final: 0.2484 (ptm160) REVERT: I 211 TYR cc_start: 0.5071 (m-10) cc_final: 0.4550 (m-10) REVERT: I 268 PHE cc_start: 0.8006 (m-80) cc_final: 0.7626 (m-80) REVERT: I 283 ARG cc_start: 0.7769 (tpp80) cc_final: 0.7500 (ttp80) REVERT: I 310 GLN cc_start: 0.8066 (mt0) cc_final: 0.7542 (mt0) REVERT: I 319 MET cc_start: 0.6970 (mtp) cc_final: 0.6728 (mtp) REVERT: I 327 GLU cc_start: 0.7569 (mm-30) cc_final: 0.7190 (mm-30) REVERT: I 338 TYR cc_start: 0.8431 (p90) cc_final: 0.8099 (p90) REVERT: I 377 ARG cc_start: 0.8425 (ttt90) cc_final: 0.7960 (ttt90) REVERT: I 380 PHE cc_start: 0.7432 (p90) cc_final: 0.6282 (p90) REVERT: I 396 GLU cc_start: 0.7356 (tt0) cc_final: 0.6910 (tt0) REVERT: I 414 TRP cc_start: 0.8379 (p-90) cc_final: 0.7224 (p-90) REVERT: I 415 ILE cc_start: 0.8416 (mt) cc_final: 0.7811 (mt) REVERT: I 427 ASP cc_start: 0.7985 (t0) cc_final: 0.7606 (t0) REVERT: I 434 ASP cc_start: 0.7896 (m-30) cc_final: 0.7417 (m-30) REVERT: I 436 ILE cc_start: 0.8539 (mm) cc_final: 0.8333 (mm) REVERT: I 451 TYR cc_start: 0.8421 (t80) cc_final: 0.7965 (t80) REVERT: I 463 VAL cc_start: 0.8558 (OUTLIER) cc_final: 0.8305 (m) REVERT: I 472 LYS cc_start: 0.8240 (tttt) cc_final: 0.7930 (tttt) REVERT: I 501 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7778 (ttpp) REVERT: I 524 TYR cc_start: 0.7805 (p90) cc_final: 0.7509 (p90) REVERT: I 532 LYS cc_start: 0.8078 (ttmm) cc_final: 0.7686 (ttmm) REVERT: I 549 GLN cc_start: 0.7910 (tt0) cc_final: 0.6556 (tt0) REVERT: I 554 ASN cc_start: 0.7953 (p0) cc_final: 0.7596 (p0) REVERT: I 559 PHE cc_start: 0.8524 (m-80) cc_final: 0.8319 (m-10) REVERT: I 560 ASN cc_start: 0.8115 (m-40) cc_final: 0.7349 (m110) REVERT: I 569 MET cc_start: 0.6771 (mmm) cc_final: 0.6432 (mmm) REVERT: I 572 VAL cc_start: 0.8841 (m) cc_final: 0.8591 (p) REVERT: I 575 LYS cc_start: 0.8489 (mmtm) cc_final: 0.7988 (mmtm) REVERT: I 582 LYS cc_start: 0.8347 (pttm) cc_final: 0.8118 (pttm) REVERT: B 45 PHE cc_start: 0.8307 (t80) cc_final: 0.8089 (t80) REVERT: B 52 LYS cc_start: 0.8372 (ttmm) cc_final: 0.7997 (ttmm) REVERT: B 62 THR cc_start: 0.8453 (m) cc_final: 0.7889 (p) REVERT: B 92 VAL cc_start: 0.8486 (t) cc_final: 0.8231 (p) REVERT: B 96 MET cc_start: 0.8432 (pmm) cc_final: 0.8125 (pmm) REVERT: B 113 ASP cc_start: 0.7354 (t0) cc_final: 0.6969 (t0) REVERT: B 125 ASP cc_start: 0.7448 (m-30) cc_final: 0.7015 (m-30) REVERT: B 132 THR cc_start: 0.7990 (OUTLIER) cc_final: 0.7721 (m) REVERT: B 142 GLU cc_start: 0.7780 (pt0) cc_final: 0.7413 (pt0) REVERT: B 144 GLU cc_start: 0.7419 (pm20) cc_final: 0.7015 (pm20) REVERT: B 145 ILE cc_start: 0.8883 (mm) cc_final: 0.8569 (mm) REVERT: B 163 LYS cc_start: 0.8607 (mttt) cc_final: 0.8292 (mttt) REVERT: B 178 ASP cc_start: 0.6449 (t0) cc_final: 0.5946 (t0) REVERT: B 201 LYS cc_start: 0.8567 (mtpt) cc_final: 0.8169 (mtpt) REVERT: B 213 GLN cc_start: 0.7831 (tp40) cc_final: 0.7593 (tm-30) REVERT: B 215 ASP cc_start: 0.7003 (m-30) cc_final: 0.6448 (m-30) REVERT: B 237 ASP cc_start: 0.8667 (t0) cc_final: 0.8256 (t0) REVERT: B 239 ASP cc_start: 0.7502 (m-30) cc_final: 0.6924 (m-30) REVERT: B 274 ARG cc_start: 0.8086 (mtt-85) cc_final: 0.7294 (mtt-85) REVERT: B 353 PHE cc_start: 0.7950 (p90) cc_final: 0.7714 (p90) REVERT: B 377 ARG cc_start: 0.8501 (tpt170) cc_final: 0.7877 (tpt-90) REVERT: B 380 PHE cc_start: 0.8173 (p90) cc_final: 0.7472 (p90) REVERT: B 387 LYS cc_start: 0.8507 (ttpt) cc_final: 0.8022 (ttmm) REVERT: B 397 ARG cc_start: 0.8539 (ptp90) cc_final: 0.8013 (ptp-110) REVERT: B 404 GLN cc_start: 0.7197 (pp30) cc_final: 0.6524 (pp30) REVERT: B 408 ARG cc_start: 0.7563 (mmt90) cc_final: 0.5436 (tpt90) REVERT: B 411 GLU cc_start: 0.7767 (mp0) cc_final: 0.7380 (mp0) REVERT: B 439 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8144 (mttt) REVERT: B 479 LYS cc_start: 0.8649 (mttm) cc_final: 0.8333 (mttm) REVERT: B 481 ARG cc_start: 0.8652 (mmm-85) cc_final: 0.8168 (mmm-85) REVERT: B 510 TYR cc_start: 0.8017 (t80) cc_final: 0.7472 (t80) REVERT: B 530 LYS cc_start: 0.8642 (ptmt) cc_final: 0.7760 (ptmt) REVERT: B 570 LYS cc_start: 0.7781 (ptpt) cc_final: 0.7303 (ptpt) REVERT: B 577 GLN cc_start: 0.7685 (mt0) cc_final: 0.7473 (mt0) outliers start: 159 outliers final: 111 residues processed: 1713 average time/residue: 0.2208 time to fit residues: 595.4002 Evaluate side-chains 1764 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 1629 time to evaluate : 1.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 169 LEU 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 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 429 VAL 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 522 VAL Chi-restraints excluded: chain A residue 47 ASN Chi-restraints excluded: chain A residue 48 GLN Chi-restraints excluded: chain A residue 98 LEU Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 218 LEU 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 317 THR Chi-restraints excluded: chain A residue 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 543 HIS 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 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain E residue 346 GLU 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 497 GLN Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain E residue 558 GLN Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 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 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 538 LYS Chi-restraints excluded: chain F residue 550 GLN Chi-restraints excluded: chain C residue 77 GLU Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR 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 55 GLU Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 62 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 143 GLN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 383 GLN 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 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 350 GLN Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 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 245 THR Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 85 optimal weight: 0.9990 chunk 2 optimal weight: 10.0000 chunk 403 optimal weight: 3.9990 chunk 37 optimal weight: 10.0000 chunk 278 optimal weight: 10.0000 chunk 143 optimal weight: 7.9990 chunk 67 optimal weight: 5.9990 chunk 160 optimal weight: 9.9990 chunk 355 optimal weight: 50.0000 chunk 263 optimal weight: 5.9990 chunk 340 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN ** A 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 416 GLN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN E 416 GLN 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 47 ASN ** C 508 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 127 GLN I 492 ASN ** I 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN 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: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.120566 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.102211 restraints weight = 55471.140| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.106334 restraints weight = 24829.998| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.109001 restraints weight = 13803.607| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.110737 restraints weight = 8820.319| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3324 r_free = 0.3324 target = 0.111878 restraints weight = 6249.202| |-----------------------------------------------------------------------------| r_work (final): 0.3364 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7323 moved from start: 0.3201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.080 33708 Z= 0.305 Angle : 0.652 12.400 46109 Z= 0.336 Chirality : 0.047 0.264 5018 Planarity : 0.006 0.072 6057 Dihedral : 5.803 58.124 4479 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 9.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 5.10 % Allowed : 23.45 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.90 (0.13), residues: 3911 helix: -0.21 (0.41), residues: 135 sheet: -0.45 (0.16), residues: 980 loop : -0.67 (0.11), residues: 2796 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG F 283 TYR 0.043 0.003 TYR G 211 PHE 0.038 0.002 PHE C 141 TRP 0.037 0.002 TRP E 279 HIS 0.005 0.001 HIS C 234 Details of bonding type rmsd covalent geometry : bond 0.00635 (33700) covalent geometry : angle 0.64884 (46093) SS BOND : bond 0.00545 ( 8) SS BOND : angle 3.75699 ( 16) hydrogen bonds : bond 0.03695 ( 376) hydrogen bonds : angle 5.88337 ( 699) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1848 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 1670 time to evaluate : 1.263 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: G 44 THR cc_start: 0.8362 (p) cc_final: 0.7741 (p) REVERT: G 60 GLU cc_start: 0.7652 (tt0) cc_final: 0.7233 (tt0) REVERT: G 79 TYR cc_start: 0.8456 (m-80) cc_final: 0.8249 (m-10) REVERT: G 87 MET cc_start: 0.7818 (tpp) cc_final: 0.7532 (tpp) REVERT: G 95 ASN cc_start: 0.7953 (m-40) cc_final: 0.7421 (m110) REVERT: G 100 ASP cc_start: 0.6850 (m-30) cc_final: 0.6312 (m-30) REVERT: G 112 VAL cc_start: 0.8284 (OUTLIER) cc_final: 0.8038 (t) REVERT: G 120 TRP cc_start: 0.8416 (m100) cc_final: 0.7799 (m100) REVERT: G 125 ASP cc_start: 0.7471 (m-30) cc_final: 0.7164 (m-30) REVERT: G 142 GLU cc_start: 0.8087 (pt0) cc_final: 0.7471 (pt0) REVERT: G 144 GLU cc_start: 0.7283 (pm20) cc_final: 0.6672 (pm20) REVERT: G 173 LEU cc_start: 0.8531 (tp) cc_final: 0.8302 (tp) REVERT: G 174 MET cc_start: 0.7789 (mtp) cc_final: 0.7263 (mtp) REVERT: G 207 PRO cc_start: 0.8794 (Cg_exo) cc_final: 0.8524 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7787 (t0) cc_final: 0.7334 (t0) REVERT: G 248 ASN cc_start: 0.7823 (t0) cc_final: 0.7530 (t0) REVERT: G 259 ASP cc_start: 0.6867 (m-30) cc_final: 0.6636 (m-30) REVERT: G 261 PHE cc_start: 0.8286 (t80) cc_final: 0.8000 (t80) REVERT: G 297 SER cc_start: 0.7873 (p) cc_final: 0.7541 (p) REVERT: G 311 ASP cc_start: 0.7701 (p0) cc_final: 0.7477 (p0) REVERT: G 312 LYS cc_start: 0.8581 (mmtt) cc_final: 0.8373 (mmtt) REVERT: G 319 MET cc_start: 0.7810 (mmm) cc_final: 0.7438 (mmm) REVERT: G 324 TYR cc_start: 0.7765 (m-80) cc_final: 0.7281 (m-80) REVERT: G 335 GLU cc_start: 0.7089 (tt0) cc_final: 0.6556 (tt0) REVERT: G 350 GLN cc_start: 0.8021 (mt0) cc_final: 0.7340 (mt0) REVERT: G 354 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8418 (ptmm) REVERT: G 380 PHE cc_start: 0.7826 (p90) cc_final: 0.6922 (p90) REVERT: G 382 ARG cc_start: 0.6082 (mtp180) cc_final: 0.5618 (mtp180) REVERT: G 383 GLN cc_start: 0.7775 (mt0) cc_final: 0.7421 (mt0) REVERT: G 396 GLU cc_start: 0.7588 (tt0) cc_final: 0.7096 (tt0) REVERT: G 417 ASN cc_start: 0.8386 (t0) cc_final: 0.8108 (t0) REVERT: G 429 VAL cc_start: 0.8728 (OUTLIER) cc_final: 0.8512 (p) REVERT: G 439 LYS cc_start: 0.8321 (mmtp) cc_final: 0.8062 (mmtp) REVERT: G 457 LEU cc_start: 0.7925 (mt) cc_final: 0.7686 (mt) REVERT: G 472 LYS cc_start: 0.8218 (ttpt) cc_final: 0.7742 (ttpt) REVERT: G 475 ASP cc_start: 0.8301 (t0) cc_final: 0.7590 (t0) REVERT: G 476 THR cc_start: 0.8576 (p) cc_final: 0.8313 (t) REVERT: G 501 LYS cc_start: 0.8299 (tttt) cc_final: 0.7368 (ttpp) REVERT: G 530 LYS cc_start: 0.8203 (tmmt) cc_final: 0.6665 (ttmt) REVERT: G 569 MET cc_start: 0.7610 (tmm) cc_final: 0.7233 (tmm) REVERT: G 570 LYS cc_start: 0.8232 (ptpt) cc_final: 0.7867 (ptpt) REVERT: G 575 LYS cc_start: 0.7854 (mmtm) cc_final: 0.7549 (mmtm) REVERT: G 582 LYS cc_start: 0.8733 (pmtt) cc_final: 0.8168 (pmtt) REVERT: A 47 ASN cc_start: 0.8055 (OUTLIER) cc_final: 0.7719 (t0) REVERT: A 52 LYS cc_start: 0.8173 (ttmm) cc_final: 0.7776 (ttmm) REVERT: A 101 ILE cc_start: 0.8298 (mt) cc_final: 0.8000 (mt) REVERT: A 127 GLN cc_start: 0.8297 (tt0) cc_final: 0.7963 (tt0) REVERT: A 132 THR cc_start: 0.7767 (p) cc_final: 0.7422 (p) REVERT: A 144 GLU cc_start: 0.7057 (pm20) cc_final: 0.6565 (pm20) REVERT: A 147 ASN cc_start: 0.8538 (t0) cc_final: 0.8056 (t0) REVERT: A 150 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8124 (mp) REVERT: A 151 LYS cc_start: 0.8123 (mtmm) cc_final: 0.7678 (mtmm) REVERT: A 183 MET cc_start: 0.7724 (mmm) cc_final: 0.7360 (mmm) REVERT: A 193 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7257 (mm-30) REVERT: A 194 THR cc_start: 0.8667 (OUTLIER) cc_final: 0.8380 (p) REVERT: A 201 LYS cc_start: 0.8469 (mtpp) cc_final: 0.8127 (mtpp) REVERT: A 216 ARG cc_start: 0.7559 (tpt-90) cc_final: 0.7111 (tpt-90) REVERT: A 218 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8815 (tp) REVERT: A 234 HIS cc_start: 0.7885 (m170) cc_final: 0.7473 (m170) REVERT: A 244 TYR cc_start: 0.7725 (m-80) cc_final: 0.7354 (m-80) REVERT: A 247 GLU cc_start: 0.7659 (mp0) cc_final: 0.7349 (mp0) REVERT: A 256 ARG cc_start: 0.8039 (OUTLIER) cc_final: 0.7612 (tpp80) REVERT: A 275 LEU cc_start: 0.8560 (mt) cc_final: 0.8283 (mp) REVERT: A 278 THR cc_start: 0.8683 (p) cc_final: 0.8452 (p) REVERT: A 312 LYS cc_start: 0.8738 (mmmm) cc_final: 0.8268 (mmmm) REVERT: A 319 MET cc_start: 0.7708 (mtp) cc_final: 0.7187 (mtp) REVERT: A 335 GLU cc_start: 0.7194 (tt0) cc_final: 0.6610 (tt0) REVERT: A 342 TYR cc_start: 0.7316 (p90) cc_final: 0.7067 (p90) REVERT: A 343 TYR cc_start: 0.8188 (m-80) cc_final: 0.7872 (m-80) REVERT: A 345 PHE cc_start: 0.8209 (m-80) cc_final: 0.7716 (m-80) REVERT: A 346 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6154 (mt-10) REVERT: A 350 GLN cc_start: 0.8424 (OUTLIER) cc_final: 0.7910 (mt0) REVERT: A 353 PHE cc_start: 0.8319 (p90) cc_final: 0.7894 (p90) REVERT: A 399 THR cc_start: 0.8902 (OUTLIER) cc_final: 0.8606 (p) REVERT: A 400 TYR cc_start: 0.8306 (t80) cc_final: 0.8023 (t80) REVERT: A 403 HIS cc_start: 0.8200 (m90) cc_final: 0.7619 (m-70) REVERT: A 404 GLN cc_start: 0.7694 (pt0) cc_final: 0.7289 (tt0) REVERT: A 427 ASP cc_start: 0.7632 (p0) cc_final: 0.7120 (p0) REVERT: A 439 LYS cc_start: 0.8696 (mmtp) cc_final: 0.8210 (UNCLASSIFIED) REVERT: A 448 PHE cc_start: 0.8258 (t80) cc_final: 0.7914 (t80) REVERT: A 473 GLU cc_start: 0.7292 (mm-30) cc_final: 0.6694 (mm-30) REVERT: A 511 ASP cc_start: 0.7361 (m-30) cc_final: 0.7076 (m-30) REVERT: A 519 SER cc_start: 0.8764 (t) cc_final: 0.8308 (p) REVERT: A 520 ARG cc_start: 0.7872 (mpp80) cc_final: 0.7320 (mpp80) REVERT: A 524 TYR cc_start: 0.8383 (p90) cc_final: 0.7629 (p90) REVERT: A 538 LYS cc_start: 0.8460 (ttmm) cc_final: 0.8001 (ttmm) REVERT: E 48 GLN cc_start: 0.8122 (mt0) cc_final: 0.7513 (mm-40) REVERT: E 52 LYS cc_start: 0.8483 (ttmm) cc_final: 0.8217 (ttmm) REVERT: E 68 LEU cc_start: 0.8439 (tp) cc_final: 0.8230 (tp) REVERT: E 100 ASP cc_start: 0.7321 (t0) cc_final: 0.6779 (t0) REVERT: E 131 ASN cc_start: 0.8104 (m-40) cc_final: 0.7708 (m-40) REVERT: E 142 GLU cc_start: 0.7491 (pt0) cc_final: 0.7178 (pt0) REVERT: E 178 ASP cc_start: 0.6767 (t0) cc_final: 0.6388 (t70) REVERT: E 191 ARG cc_start: 0.4747 (mtt180) cc_final: 0.3195 (mmm160) REVERT: E 193 GLU cc_start: 0.7122 (mt-10) cc_final: 0.6517 (mp0) REVERT: E 198 TYR cc_start: 0.8439 (m-80) cc_final: 0.8089 (m-80) REVERT: E 201 LYS cc_start: 0.8630 (mtpp) cc_final: 0.8371 (mtpp) REVERT: E 211 TYR cc_start: 0.6189 (m-80) cc_final: 0.4871 (m-10) REVERT: E 213 GLN cc_start: 0.8348 (tm-30) cc_final: 0.7506 (tm-30) REVERT: E 214 TRP cc_start: 0.8587 (p90) cc_final: 0.7941 (p90) REVERT: E 256 ARG cc_start: 0.8411 (mmm-85) cc_final: 0.7841 (mmm-85) REVERT: E 259 ASP cc_start: 0.7068 (m-30) cc_final: 0.6708 (m-30) REVERT: E 314 ARG cc_start: 0.5701 (mtp180) cc_final: 0.2586 (tpt90) REVERT: E 346 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.7150 (mp0) REVERT: E 386 GLN cc_start: 0.7895 (tt0) cc_final: 0.7538 (tt0) REVERT: E 387 LYS cc_start: 0.8572 (ttpt) cc_final: 0.8330 (ttpt) REVERT: E 389 THR cc_start: 0.8486 (p) cc_final: 0.8112 (t) REVERT: E 411 GLU cc_start: 0.7922 (mp0) cc_final: 0.7339 (mp0) REVERT: E 413 ASP cc_start: 0.6264 (t0) cc_final: 0.5593 (t0) REVERT: E 451 TYR cc_start: 0.3560 (OUTLIER) cc_final: 0.0879 (t80) REVERT: E 473 GLU cc_start: 0.7451 (mm-30) cc_final: 0.6975 (mm-30) REVERT: E 501 LYS cc_start: 0.8305 (tttt) cc_final: 0.8002 (ttpp) REVERT: E 524 TYR cc_start: 0.8385 (p90) cc_final: 0.7338 (p90) REVERT: E 546 ASN cc_start: 0.8610 (p0) cc_final: 0.8150 (p0) REVERT: E 575 LYS cc_start: 0.8389 (mmtm) cc_final: 0.8102 (mmtm) REVERT: E 582 LYS cc_start: 0.3667 (tttt) cc_final: 0.2509 (tttt) REVERT: F 52 LYS cc_start: 0.8668 (ttpp) cc_final: 0.8114 (ttpp) REVERT: F 54 LEU cc_start: 0.8426 (mm) cc_final: 0.8174 (mt) REVERT: F 73 MET cc_start: 0.8091 (tmm) cc_final: 0.7343 (tmm) REVERT: F 80 ARG cc_start: 0.5819 (mmt180) cc_final: 0.5380 (mmt180) REVERT: F 81 ARG cc_start: 0.5835 (ptp-170) cc_final: 0.3698 (ptp-170) REVERT: F 95 ASN cc_start: 0.7487 (m-40) cc_final: 0.7239 (m-40) REVERT: F 109 TRP cc_start: 0.8638 (m100) cc_final: 0.8172 (m100) REVERT: F 127 GLN cc_start: 0.8271 (tp40) cc_final: 0.7880 (tp-100) REVERT: F 129 ILE cc_start: 0.9062 (mt) cc_final: 0.8131 (mm) REVERT: F 145 ILE cc_start: 0.8846 (mt) cc_final: 0.8481 (mt) REVERT: F 147 ASN cc_start: 0.8299 (m-40) cc_final: 0.8024 (m-40) REVERT: F 166 ASN cc_start: 0.8449 (t0) cc_final: 0.8229 (t0) REVERT: F 186 THR cc_start: 0.8454 (p) cc_final: 0.8228 (p) REVERT: F 201 LYS cc_start: 0.8241 (mtpt) cc_final: 0.7996 (mtpt) REVERT: F 213 GLN cc_start: 0.8364 (tm-30) cc_final: 0.7642 (tm-30) REVERT: F 230 THR cc_start: 0.8450 (OUTLIER) cc_final: 0.7995 (p) REVERT: F 236 THR cc_start: 0.8656 (p) cc_final: 0.8015 (m) REVERT: F 248 ASN cc_start: 0.8100 (m-40) cc_final: 0.7898 (m-40) REVERT: F 254 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8148 (mm) REVERT: F 271 LYS cc_start: 0.8186 (mtpp) cc_final: 0.7967 (mtpp) REVERT: F 276 THR cc_start: 0.7725 (p) cc_final: 0.7497 (p) REVERT: F 281 THR cc_start: 0.8672 (p) cc_final: 0.7923 (t) REVERT: F 312 LYS cc_start: 0.8492 (mttt) cc_final: 0.8211 (mttt) REVERT: F 321 ASN cc_start: 0.7817 (p0) cc_final: 0.7545 (p0) REVERT: F 327 GLU cc_start: 0.7655 (mt-10) cc_final: 0.7166 (mt-10) REVERT: F 350 GLN cc_start: 0.8071 (mt0) cc_final: 0.7322 (mt0) REVERT: F 380 PHE cc_start: 0.7960 (p90) cc_final: 0.7582 (p90) REVERT: F 386 GLN cc_start: 0.7568 (tt0) cc_final: 0.7348 (tt0) REVERT: F 396 GLU cc_start: 0.7509 (tt0) cc_final: 0.7251 (tt0) REVERT: F 409 TYR cc_start: 0.7885 (t80) cc_final: 0.7577 (t80) REVERT: F 411 GLU cc_start: 0.7918 (mp0) cc_final: 0.7250 (mp0) REVERT: F 413 ASP cc_start: 0.7075 (m-30) cc_final: 0.6535 (m-30) REVERT: F 428 ASN cc_start: 0.8218 (m110) cc_final: 0.7915 (m110) REVERT: F 433 THR cc_start: 0.8165 (p) cc_final: 0.7953 (m) REVERT: F 448 PHE cc_start: 0.7952 (t80) cc_final: 0.7421 (t80) REVERT: F 470 TRP cc_start: 0.8162 (p90) cc_final: 0.7610 (p90) REVERT: F 471 ASP cc_start: 0.7159 (OUTLIER) cc_final: 0.6688 (m-30) REVERT: F 501 LYS cc_start: 0.8301 (ttpt) cc_final: 0.7454 (ttpp) REVERT: F 536 LYS cc_start: 0.7921 (mtpp) cc_final: 0.7473 (mtpp) REVERT: F 538 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8132 (ttpp) REVERT: F 550 GLN cc_start: 0.7917 (OUTLIER) cc_final: 0.7409 (mm110) REVERT: F 554 ASN cc_start: 0.7977 (p0) cc_final: 0.7548 (p0) REVERT: F 562 VAL cc_start: 0.8488 (m) cc_final: 0.8221 (p) REVERT: F 577 GLN cc_start: 0.7959 (mt0) cc_final: 0.7730 (mt0) REVERT: F 582 LYS cc_start: 0.8725 (ptmt) cc_final: 0.8426 (ptmt) REVERT: C 45 PHE cc_start: 0.8388 (t80) cc_final: 0.8155 (t80) REVERT: C 46 ASN cc_start: 0.8238 (t0) cc_final: 0.7847 (t0) REVERT: C 48 GLN cc_start: 0.8141 (mt0) cc_final: 0.7152 (mt0) REVERT: C 50 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7184 (mt-10) REVERT: C 64 ASN cc_start: 0.8532 (m-40) cc_final: 0.8117 (m110) REVERT: C 75 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7433 (mt-10) REVERT: C 95 ASN cc_start: 0.8151 (m-40) cc_final: 0.7516 (m-40) REVERT: C 112 VAL cc_start: 0.8660 (OUTLIER) cc_final: 0.8412 (m) REVERT: C 115 ASN cc_start: 0.8533 (t0) cc_final: 0.8222 (m-40) REVERT: C 120 TRP cc_start: 0.7992 (m100) cc_final: 0.7678 (m100) REVERT: C 141 PHE cc_start: 0.8569 (t80) cc_final: 0.8335 (t80) REVERT: C 142 GLU cc_start: 0.7290 (mt-10) cc_final: 0.6609 (mp0) REVERT: C 143 GLN cc_start: 0.7837 (mt0) cc_final: 0.7608 (mt0) REVERT: C 144 GLU cc_start: 0.7422 (mt-10) cc_final: 0.6769 (mt-10) REVERT: C 151 LYS cc_start: 0.8295 (mttm) cc_final: 0.8015 (mttm) REVERT: C 174 MET cc_start: 0.7352 (mtp) cc_final: 0.6998 (mtp) REVERT: C 183 MET cc_start: 0.7683 (mmm) cc_final: 0.7341 (mmm) REVERT: C 185 PHE cc_start: 0.8123 (t80) cc_final: 0.7730 (t80) REVERT: C 190 MET cc_start: 0.7748 (tpp) cc_final: 0.7129 (tpp) REVERT: C 201 LYS cc_start: 0.8568 (mtpt) cc_final: 0.8305 (mtpt) REVERT: C 215 ASP cc_start: 0.6943 (m-30) cc_final: 0.6695 (m-30) REVERT: C 242 GLN cc_start: 0.7879 (mt0) cc_final: 0.7520 (mt0) REVERT: C 349 THR cc_start: 0.8342 (p) cc_final: 0.7947 (t) REVERT: C 380 PHE cc_start: 0.8213 (p90) cc_final: 0.7078 (p90) REVERT: C 393 GLU cc_start: 0.7197 (pt0) cc_final: 0.6930 (pt0) REVERT: C 469 ILE cc_start: 0.8363 (mt) cc_final: 0.8049 (mp) REVERT: C 488 PHE cc_start: 0.8330 (m-80) cc_final: 0.7888 (m-80) REVERT: C 492 ASN cc_start: 0.7773 (t0) cc_final: 0.7132 (t0) REVERT: C 501 LYS cc_start: 0.8845 (ttpt) cc_final: 0.8442 (ttpt) REVERT: C 558 GLN cc_start: 0.8233 (pt0) cc_final: 0.7885 (pm20) REVERT: C 569 MET cc_start: 0.7076 (mmm) cc_final: 0.6802 (tmm) REVERT: C 570 LYS cc_start: 0.8132 (ptpt) cc_final: 0.7329 (ptpt) REVERT: D 52 LYS cc_start: 0.8626 (ttmm) cc_final: 0.8379 (ttmm) REVERT: D 75 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7157 (mt-10) REVERT: D 89 LYS cc_start: 0.8626 (OUTLIER) cc_final: 0.8331 (ttmt) REVERT: D 126 TRP cc_start: 0.8746 (t-100) cc_final: 0.8230 (t-100) REVERT: D 129 ILE cc_start: 0.8641 (mt) cc_final: 0.8231 (mt) REVERT: D 130 VAL cc_start: 0.8769 (t) cc_final: 0.8553 (m) REVERT: D 133 MET cc_start: 0.7195 (mmt) cc_final: 0.6900 (mmt) REVERT: D 134 SER cc_start: 0.8513 (p) cc_final: 0.8286 (p) REVERT: D 142 GLU cc_start: 0.7768 (pt0) cc_final: 0.7458 (pt0) REVERT: D 144 GLU cc_start: 0.7281 (pm20) cc_final: 0.6638 (pm20) REVERT: D 163 LYS cc_start: 0.8167 (mttt) cc_final: 0.7871 (mttt) REVERT: D 166 ASN cc_start: 0.7626 (m-40) cc_final: 0.7387 (m-40) REVERT: D 180 ASN cc_start: 0.7800 (t0) cc_final: 0.7311 (t0) REVERT: D 190 MET cc_start: 0.7300 (mmm) cc_final: 0.6952 (mmm) REVERT: D 193 GLU cc_start: 0.6934 (tp30) cc_final: 0.6198 (tp30) REVERT: D 210 TYR cc_start: 0.8205 (p90) cc_final: 0.7916 (p90) REVERT: D 241 VAL cc_start: 0.8077 (t) cc_final: 0.7805 (p) REVERT: D 242 GLN cc_start: 0.8082 (tt0) cc_final: 0.7541 (tt0) REVERT: D 271 LYS cc_start: 0.8287 (mtpp) cc_final: 0.8012 (mtpp) REVERT: D 354 LYS cc_start: 0.8402 (tptm) cc_final: 0.8044 (tptm) REVERT: D 387 LYS cc_start: 0.8551 (ttmt) cc_final: 0.8333 (ttmt) REVERT: D 396 GLU cc_start: 0.7606 (tt0) cc_final: 0.7090 (tt0) REVERT: D 520 ARG cc_start: 0.8632 (mpp80) cc_final: 0.8040 (mpp80) REVERT: D 530 LYS cc_start: 0.8093 (ptmm) cc_final: 0.6380 (ptmm) REVERT: D 536 LYS cc_start: 0.8118 (ttpp) cc_final: 0.7755 (ttpp) REVERT: D 550 GLN cc_start: 0.7630 (mm-40) cc_final: 0.7313 (mm-40) REVERT: D 565 ASN cc_start: 0.8015 (p0) cc_final: 0.7656 (p0) REVERT: D 569 MET cc_start: 0.7044 (mmm) cc_final: 0.6690 (mmm) REVERT: D 570 LYS cc_start: 0.8342 (ptpt) cc_final: 0.7886 (ptpt) REVERT: D 575 LYS cc_start: 0.8183 (mmtm) cc_final: 0.7827 (mmtm) REVERT: I 89 LYS cc_start: 0.8460 (tppt) cc_final: 0.8084 (tppt) REVERT: I 120 TRP cc_start: 0.8610 (m100) cc_final: 0.8037 (m100) REVERT: I 126 TRP cc_start: 0.8497 (t-100) cc_final: 0.8139 (t-100) REVERT: I 135 GLU cc_start: 0.7108 (mp0) cc_final: 0.6822 (mp0) REVERT: I 146 PHE cc_start: 0.8285 (p90) cc_final: 0.7972 (p90) REVERT: I 165 TYR cc_start: 0.8478 (m-80) cc_final: 0.8233 (m-10) REVERT: I 177 LEU cc_start: 0.8397 (tp) cc_final: 0.8038 (tp) REVERT: I 185 PHE cc_start: 0.8115 (t80) cc_final: 0.7633 (t80) REVERT: I 198 TYR cc_start: 0.7914 (m-80) cc_final: 0.7620 (m-80) REVERT: I 201 LYS cc_start: 0.8663 (mtpt) cc_final: 0.8363 (mtpt) REVERT: I 209 ARG cc_start: 0.3311 (mtt180) cc_final: 0.2337 (ptm160) REVERT: I 211 TYR cc_start: 0.4970 (m-10) cc_final: 0.4669 (m-10) REVERT: I 268 PHE cc_start: 0.8047 (m-80) cc_final: 0.7701 (m-80) REVERT: I 283 ARG cc_start: 0.7856 (tpp80) cc_final: 0.7521 (ttp80) REVERT: I 310 GLN cc_start: 0.8163 (mt0) cc_final: 0.7692 (mt0) REVERT: I 319 MET cc_start: 0.7101 (mtp) cc_final: 0.6789 (mtp) REVERT: I 327 GLU cc_start: 0.7656 (mm-30) cc_final: 0.7232 (mm-30) REVERT: I 377 ARG cc_start: 0.8437 (ttt90) cc_final: 0.7960 (ttt90) REVERT: I 380 PHE cc_start: 0.7420 (p90) cc_final: 0.6330 (p90) REVERT: I 396 GLU cc_start: 0.7394 (tt0) cc_final: 0.6921 (tt0) REVERT: I 414 TRP cc_start: 0.8416 (p-90) cc_final: 0.7137 (p-90) REVERT: I 415 ILE cc_start: 0.8441 (mt) cc_final: 0.7795 (mt) REVERT: I 427 ASP cc_start: 0.8013 (t0) cc_final: 0.7634 (t0) REVERT: I 434 ASP cc_start: 0.7971 (m-30) cc_final: 0.7517 (m-30) REVERT: I 436 ILE cc_start: 0.8567 (mm) cc_final: 0.8349 (mm) REVERT: I 451 TYR cc_start: 0.8444 (t80) cc_final: 0.7979 (t80) REVERT: I 463 VAL cc_start: 0.8545 (OUTLIER) cc_final: 0.8305 (m) REVERT: I 474 PHE cc_start: 0.7762 (OUTLIER) cc_final: 0.7516 (m-10) REVERT: I 501 LYS cc_start: 0.8027 (OUTLIER) cc_final: 0.7793 (ttpp) REVERT: I 524 TYR cc_start: 0.7762 (p90) cc_final: 0.7465 (p90) REVERT: I 532 LYS cc_start: 0.8023 (ttmm) cc_final: 0.7657 (ttmm) REVERT: I 538 LYS cc_start: 0.8322 (tttp) cc_final: 0.7865 (tttp) REVERT: I 549 GLN cc_start: 0.7972 (tt0) cc_final: 0.6665 (tt0) REVERT: I 554 ASN cc_start: 0.7774 (p0) cc_final: 0.7407 (p0) REVERT: I 560 ASN cc_start: 0.8132 (m-40) cc_final: 0.7363 (m110) REVERT: I 569 MET cc_start: 0.6736 (mmm) cc_final: 0.6384 (mmm) REVERT: I 572 VAL cc_start: 0.8862 (m) cc_final: 0.8605 (p) REVERT: I 574 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7237 (mm-30) REVERT: I 575 LYS cc_start: 0.8510 (mmtm) cc_final: 0.8005 (mmtm) REVERT: I 582 LYS cc_start: 0.8385 (pttm) cc_final: 0.8121 (pttm) REVERT: B 52 LYS cc_start: 0.8397 (ttmm) cc_final: 0.8008 (ttmm) REVERT: B 62 THR cc_start: 0.8505 (m) cc_final: 0.7951 (p) REVERT: B 73 MET cc_start: 0.7340 (ptt) cc_final: 0.7132 (ptt) REVERT: B 92 VAL cc_start: 0.8509 (t) cc_final: 0.8248 (p) REVERT: B 96 MET cc_start: 0.8492 (pmm) cc_final: 0.8235 (pmm) REVERT: B 113 ASP cc_start: 0.7472 (t0) cc_final: 0.7037 (t0) REVERT: B 125 ASP cc_start: 0.7568 (m-30) cc_final: 0.7060 (m-30) REVERT: B 132 THR cc_start: 0.8067 (OUTLIER) cc_final: 0.7799 (m) REVERT: B 142 GLU cc_start: 0.7823 (pt0) cc_final: 0.7421 (pt0) REVERT: B 144 GLU cc_start: 0.7480 (pm20) cc_final: 0.7040 (pm20) REVERT: B 145 ILE cc_start: 0.8913 (mm) cc_final: 0.8612 (mm) REVERT: B 163 LYS cc_start: 0.8612 (mttt) cc_final: 0.8271 (mttt) REVERT: B 178 ASP cc_start: 0.6456 (t0) cc_final: 0.6135 (t0) REVERT: B 201 LYS cc_start: 0.8520 (mtpt) cc_final: 0.8121 (mtpt) REVERT: B 210 TYR cc_start: 0.8339 (p90) cc_final: 0.7787 (p90) REVERT: B 213 GLN cc_start: 0.7862 (tp40) cc_final: 0.7624 (tp40) REVERT: B 215 ASP cc_start: 0.7131 (m-30) cc_final: 0.6580 (m-30) REVERT: B 237 ASP cc_start: 0.8645 (t0) cc_final: 0.8254 (t0) REVERT: B 239 ASP cc_start: 0.7560 (m-30) cc_final: 0.7023 (m-30) REVERT: B 247 GLU cc_start: 0.7535 (mp0) cc_final: 0.7080 (mp0) REVERT: B 274 ARG cc_start: 0.8107 (mtt-85) cc_final: 0.7262 (mtt-85) REVERT: B 283 ARG cc_start: 0.5156 (mtt180) cc_final: 0.4110 (mtt90) REVERT: B 353 PHE cc_start: 0.7999 (p90) cc_final: 0.7757 (p90) REVERT: B 377 ARG cc_start: 0.8524 (tpt170) cc_final: 0.7958 (tpt-90) REVERT: B 380 PHE cc_start: 0.8243 (p90) cc_final: 0.7419 (p90) REVERT: B 387 LYS cc_start: 0.8528 (ttpt) cc_final: 0.7983 (ttmm) REVERT: B 397 ARG cc_start: 0.8530 (ptp90) cc_final: 0.8229 (ptp-110) REVERT: B 404 GLN cc_start: 0.7184 (pp30) cc_final: 0.6470 (pp30) REVERT: B 411 GLU cc_start: 0.7799 (mp0) cc_final: 0.7375 (mp0) REVERT: B 439 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.8166 (mttt) REVERT: B 468 GLN cc_start: 0.7512 (mm-40) cc_final: 0.7210 (mm-40) REVERT: B 479 LYS cc_start: 0.8687 (mttm) cc_final: 0.8406 (mttm) REVERT: B 481 ARG cc_start: 0.8641 (mmm-85) cc_final: 0.8421 (mmm-85) REVERT: B 510 TYR cc_start: 0.8056 (t80) cc_final: 0.7516 (t80) REVERT: B 530 LYS cc_start: 0.8669 (ptmt) cc_final: 0.7798 (ptmt) REVERT: B 570 LYS cc_start: 0.7783 (ptpt) cc_final: 0.7306 (ptpt) REVERT: B 577 GLN cc_start: 0.7954 (mt0) cc_final: 0.7705 (mt0) outliers start: 178 outliers final: 125 residues processed: 1723 average time/residue: 0.2234 time to fit residues: 606.0335 Evaluate side-chains 1797 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 149 poor density : 1648 time to evaluate : 1.194 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 169 LEU 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 250 VAL 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 418 ILE Chi-restraints excluded: chain G residue 429 VAL Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 489 VAL 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 69 VAL Chi-restraints excluded: chain A residue 82 VAL Chi-restraints excluded: chain A residue 98 LEU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 218 LEU 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 317 THR Chi-restraints excluded: chain A residue 349 THR Chi-restraints excluded: chain A residue 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 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 87 MET Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 153 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 239 ASP Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain E residue 297 SER Chi-restraints excluded: chain E residue 346 GLU 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 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR 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 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 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 471 ASP Chi-restraints excluded: chain F residue 479 LYS 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 112 VAL Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 250 VAL 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 55 GLU Chi-restraints excluded: chain D residue 62 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 143 GLN Chi-restraints excluded: chain D residue 167 ASN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 458 ASN 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 50 GLU Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR Chi-restraints excluded: chain I residue 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 193 GLU 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 349 THR Chi-restraints excluded: chain I residue 463 VAL Chi-restraints excluded: chain I residue 474 PHE Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 475 ASP Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 518 MET Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 553 ILE Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 363 optimal weight: 40.0000 chunk 244 optimal weight: 1.9990 chunk 20 optimal weight: 7.9990 chunk 1 optimal weight: 8.9990 chunk 136 optimal weight: 5.9990 chunk 228 optimal weight: 0.9990 chunk 183 optimal weight: 0.8980 chunk 328 optimal weight: 8.9990 chunk 169 optimal weight: 2.9990 chunk 356 optimal weight: 30.0000 chunk 352 optimal weight: 50.0000 overall best weight: 2.5788 ------------------------------------------------------------------------------- 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 403 HIS ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 104 GLN ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN A 375 ASN ** A 384 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 403 HIS ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN E 483 HIS F 47 ASN ** 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 C 508 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 492 ASN I 558 GLN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN 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: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.122744 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.104326 restraints weight = 55105.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.108482 restraints weight = 24636.346| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.111167 restraints weight = 13678.826| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.112885 restraints weight = 8734.355| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.114099 restraints weight = 6204.855| |-----------------------------------------------------------------------------| r_work (final): 0.3378 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7290 moved from start: 0.3336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 33708 Z= 0.175 Angle : 0.615 15.646 46109 Z= 0.311 Chirality : 0.045 0.200 5018 Planarity : 0.005 0.071 6057 Dihedral : 5.492 58.373 4479 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 8.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 4.50 % Allowed : 24.68 % Favored : 70.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.80 (0.13), residues: 3911 helix: -0.05 (0.42), residues: 130 sheet: -0.33 (0.17), residues: 924 loop : -0.63 (0.11), residues: 2857 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 520 TYR 0.036 0.002 TYR I 464 PHE 0.032 0.002 PHE D 353 TRP 0.038 0.002 TRP E 279 HIS 0.004 0.001 HIS C 234 Details of bonding type rmsd covalent geometry : bond 0.00375 (33700) covalent geometry : angle 0.61278 (46093) SS BOND : bond 0.00419 ( 8) SS BOND : angle 3.06545 ( 16) hydrogen bonds : bond 0.03283 ( 376) hydrogen bonds : angle 5.73201 ( 699) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1831 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 157 poor density : 1674 time to evaluate : 1.323 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 60 GLU cc_start: 0.7651 (tt0) cc_final: 0.7221 (tt0) REVERT: G 79 TYR cc_start: 0.8485 (m-80) cc_final: 0.8231 (m-10) REVERT: G 87 MET cc_start: 0.7873 (tpp) cc_final: 0.7584 (tpp) REVERT: G 95 ASN cc_start: 0.7917 (m-40) cc_final: 0.7411 (m110) REVERT: G 98 LEU cc_start: 0.8053 (mm) cc_final: 0.7313 (mm) REVERT: G 100 ASP cc_start: 0.6754 (m-30) cc_final: 0.6548 (m-30) REVERT: G 112 VAL cc_start: 0.8238 (OUTLIER) cc_final: 0.7971 (t) REVERT: G 120 TRP cc_start: 0.8389 (m100) cc_final: 0.7814 (m100) REVERT: G 125 ASP cc_start: 0.7462 (m-30) cc_final: 0.7166 (m-30) REVERT: G 136 LEU cc_start: 0.8675 (tp) cc_final: 0.8365 (tp) REVERT: G 142 GLU cc_start: 0.8062 (pt0) cc_final: 0.7537 (pt0) REVERT: G 143 GLN cc_start: 0.8056 (OUTLIER) cc_final: 0.7774 (mt0) REVERT: G 144 GLU cc_start: 0.7213 (pm20) cc_final: 0.6976 (pm20) REVERT: G 173 LEU cc_start: 0.8515 (tp) cc_final: 0.8282 (tp) REVERT: G 174 MET cc_start: 0.7774 (mtp) cc_final: 0.6908 (mtp) REVERT: G 207 PRO cc_start: 0.8792 (Cg_exo) cc_final: 0.8541 (Cg_endo) REVERT: G 237 ASP cc_start: 0.7709 (t0) cc_final: 0.7219 (t0) REVERT: G 248 ASN cc_start: 0.7807 (t0) cc_final: 0.7535 (t0) REVERT: G 259 ASP cc_start: 0.6761 (m-30) cc_final: 0.6527 (m-30) REVERT: G 297 SER cc_start: 0.7855 (p) cc_final: 0.7504 (p) REVERT: G 311 ASP cc_start: 0.7709 (p0) cc_final: 0.7505 (p0) REVERT: G 312 LYS cc_start: 0.8612 (mmtt) cc_final: 0.8335 (mmtt) REVERT: G 324 TYR cc_start: 0.7729 (m-80) cc_final: 0.7217 (m-80) REVERT: G 335 GLU cc_start: 0.7055 (tt0) cc_final: 0.6496 (tt0) REVERT: G 350 GLN cc_start: 0.7930 (mt0) cc_final: 0.7283 (mt0) REVERT: G 354 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8329 (ptmm) REVERT: G 380 PHE cc_start: 0.7712 (p90) cc_final: 0.6955 (p90) REVERT: G 382 ARG cc_start: 0.6015 (mtp180) cc_final: 0.5521 (mtp180) REVERT: G 383 GLN cc_start: 0.7754 (mt0) cc_final: 0.7412 (mt0) REVERT: G 396 GLU cc_start: 0.7582 (tt0) cc_final: 0.7230 (tt0) REVERT: G 417 ASN cc_start: 0.8361 (t0) cc_final: 0.8098 (t0) REVERT: G 439 LYS cc_start: 0.8329 (mmtp) cc_final: 0.8039 (mmtp) REVERT: G 468 GLN cc_start: 0.7632 (tt0) cc_final: 0.7047 (tt0) REVERT: G 471 ASP cc_start: 0.7031 (t0) cc_final: 0.6712 (t0) REVERT: G 472 LYS cc_start: 0.8225 (ttpt) cc_final: 0.7847 (ttpt) REVERT: G 475 ASP cc_start: 0.8271 (t0) cc_final: 0.7552 (t0) REVERT: G 476 THR cc_start: 0.8628 (p) cc_final: 0.8360 (t) REVERT: G 501 LYS cc_start: 0.8309 (tttt) cc_final: 0.7277 (ttpp) REVERT: G 530 LYS cc_start: 0.8100 (tmmt) cc_final: 0.7240 (ttmt) REVERT: G 569 MET cc_start: 0.7449 (tmm) cc_final: 0.7173 (tmm) REVERT: G 570 LYS cc_start: 0.8169 (ptpt) cc_final: 0.7760 (ptpt) REVERT: G 575 LYS cc_start: 0.7850 (mmtm) cc_final: 0.7359 (mmtm) REVERT: G 582 LYS cc_start: 0.8813 (pmtt) cc_final: 0.8233 (pmtt) REVERT: A 47 ASN cc_start: 0.8027 (OUTLIER) cc_final: 0.7701 (t0) REVERT: A 52 LYS cc_start: 0.8139 (ttmm) cc_final: 0.7553 (ttmm) REVERT: A 101 ILE cc_start: 0.8252 (mt) cc_final: 0.7893 (mt) REVERT: A 111 LEU cc_start: 0.8629 (tp) cc_final: 0.8426 (tt) REVERT: A 127 GLN cc_start: 0.8195 (tt0) cc_final: 0.7939 (tt0) REVERT: A 132 THR cc_start: 0.7749 (p) cc_final: 0.7387 (p) REVERT: A 144 GLU cc_start: 0.7089 (pm20) cc_final: 0.6449 (pm20) REVERT: A 147 ASN cc_start: 0.8515 (t0) cc_final: 0.8021 (t0) REVERT: A 150 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8087 (mp) REVERT: A 151 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7740 (mtmm) REVERT: A 183 MET cc_start: 0.7692 (mmm) cc_final: 0.7352 (mmm) REVERT: A 193 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7317 (mm-30) REVERT: A 194 THR cc_start: 0.8710 (OUTLIER) cc_final: 0.8346 (p) REVERT: A 201 LYS cc_start: 0.8433 (mtpp) cc_final: 0.8112 (mtpp) REVERT: A 216 ARG cc_start: 0.7524 (tpt-90) cc_final: 0.7144 (tpt-90) REVERT: A 218 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8770 (tp) REVERT: A 234 HIS cc_start: 0.7858 (m170) cc_final: 0.7393 (m170) REVERT: A 243 PHE cc_start: 0.8410 (t80) cc_final: 0.8162 (t80) REVERT: A 244 TYR cc_start: 0.7633 (m-80) cc_final: 0.7355 (m-80) REVERT: A 247 GLU cc_start: 0.7589 (mp0) cc_final: 0.7255 (mp0) REVERT: A 256 ARG cc_start: 0.7929 (OUTLIER) cc_final: 0.7469 (tpp80) REVERT: A 260 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7283 (tt0) REVERT: A 275 LEU cc_start: 0.8533 (mt) cc_final: 0.8284 (mp) REVERT: A 312 LYS cc_start: 0.8710 (mmmm) cc_final: 0.8285 (mmmm) REVERT: A 313 ARG cc_start: 0.8495 (mtt90) cc_final: 0.7919 (mtt90) REVERT: A 319 MET cc_start: 0.7710 (mtp) cc_final: 0.7155 (mtp) REVERT: A 335 GLU cc_start: 0.7133 (tt0) cc_final: 0.6622 (tt0) REVERT: A 345 PHE cc_start: 0.8155 (m-80) cc_final: 0.7584 (m-80) REVERT: A 346 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6069 (mt-10) REVERT: A 350 GLN cc_start: 0.8474 (OUTLIER) cc_final: 0.8046 (mt0) REVERT: A 353 PHE cc_start: 0.8333 (p90) cc_final: 0.7910 (p90) REVERT: A 399 THR cc_start: 0.8886 (OUTLIER) cc_final: 0.8618 (p) REVERT: A 400 TYR cc_start: 0.8341 (t80) cc_final: 0.8035 (t80) REVERT: A 403 HIS cc_start: 0.8148 (m-70) cc_final: 0.7531 (m-70) REVERT: A 404 GLN cc_start: 0.7740 (pt0) cc_final: 0.7282 (tt0) REVERT: A 427 ASP cc_start: 0.7587 (p0) cc_final: 0.7090 (p0) REVERT: A 473 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6551 (mm-30) REVERT: A 511 ASP cc_start: 0.7354 (m-30) cc_final: 0.7051 (m-30) REVERT: A 519 SER cc_start: 0.8715 (t) cc_final: 0.8271 (p) REVERT: A 520 ARG cc_start: 0.7800 (mpp80) cc_final: 0.7266 (mpp80) REVERT: A 538 LYS cc_start: 0.8396 (ttmm) cc_final: 0.7938 (ttmm) REVERT: E 48 GLN cc_start: 0.8060 (mt0) cc_final: 0.7656 (mm-40) REVERT: E 52 LYS cc_start: 0.8476 (ttmm) cc_final: 0.8207 (ttmm) REVERT: E 68 LEU cc_start: 0.8425 (tp) cc_final: 0.8213 (tp) REVERT: E 100 ASP cc_start: 0.7053 (t0) cc_final: 0.6621 (t70) REVERT: E 131 ASN cc_start: 0.8060 (m-40) cc_final: 0.7565 (m-40) REVERT: E 142 GLU cc_start: 0.7512 (pt0) cc_final: 0.7103 (pt0) REVERT: E 178 ASP cc_start: 0.6752 (t0) cc_final: 0.6297 (t0) REVERT: E 193 GLU cc_start: 0.7284 (OUTLIER) cc_final: 0.6515 (mp0) REVERT: E 198 TYR cc_start: 0.8289 (m-80) cc_final: 0.7897 (m-80) REVERT: E 201 LYS cc_start: 0.8632 (mtpp) cc_final: 0.8360 (mtpp) REVERT: E 209 ARG cc_start: 0.8531 (pmt170) cc_final: 0.7275 (ptt180) REVERT: E 211 TYR cc_start: 0.6097 (m-80) cc_final: 0.4571 (m-10) REVERT: E 213 GLN cc_start: 0.8252 (tm-30) cc_final: 0.7574 (tm-30) REVERT: E 214 TRP cc_start: 0.8552 (p90) cc_final: 0.7940 (p90) REVERT: E 256 ARG cc_start: 0.8483 (mmm-85) cc_final: 0.7894 (mmm-85) REVERT: E 259 ASP cc_start: 0.7092 (m-30) cc_final: 0.6734 (m-30) REVERT: E 314 ARG cc_start: 0.5689 (mtp180) cc_final: 0.2468 (tpt90) REVERT: E 319 MET cc_start: 0.5581 (OUTLIER) cc_final: 0.4913 (tpt) REVERT: E 346 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7202 (mt-10) REVERT: E 386 GLN cc_start: 0.7833 (tt0) cc_final: 0.7522 (tt0) REVERT: E 389 THR cc_start: 0.8429 (p) cc_final: 0.7981 (t) REVERT: E 411 GLU cc_start: 0.7862 (mp0) cc_final: 0.7276 (mp0) REVERT: E 413 ASP cc_start: 0.5104 (t0) cc_final: 0.4481 (t0) REVERT: E 451 TYR cc_start: 0.3764 (OUTLIER) cc_final: 0.1047 (t80) REVERT: E 473 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6906 (mm-30) REVERT: E 501 LYS cc_start: 0.8289 (tttt) cc_final: 0.7977 (ttpp) REVERT: E 524 TYR cc_start: 0.8373 (p90) cc_final: 0.7361 (p90) REVERT: E 546 ASN cc_start: 0.8436 (p0) cc_final: 0.8186 (p0) REVERT: E 575 LYS cc_start: 0.8359 (mmtm) cc_final: 0.8053 (mmtm) REVERT: E 582 LYS cc_start: 0.3405 (tttt) cc_final: 0.2306 (ttmt) REVERT: F 52 LYS cc_start: 0.8636 (ttpp) cc_final: 0.8085 (ttpp) REVERT: F 54 LEU cc_start: 0.8447 (mm) cc_final: 0.8177 (mt) REVERT: F 73 MET cc_start: 0.8093 (tmm) cc_final: 0.7374 (tmm) REVERT: F 80 ARG cc_start: 0.5816 (mmt180) cc_final: 0.5111 (mmt180) REVERT: F 81 ARG cc_start: 0.5785 (ptp-170) cc_final: 0.3480 (ptp-170) REVERT: F 95 ASN cc_start: 0.7473 (m-40) cc_final: 0.7216 (m-40) REVERT: F 109 TRP cc_start: 0.8654 (m100) cc_final: 0.8260 (m100) REVERT: F 127 GLN cc_start: 0.8239 (tp40) cc_final: 0.7755 (tp-100) REVERT: F 145 ILE cc_start: 0.8803 (mt) cc_final: 0.8457 (mt) REVERT: F 147 ASN cc_start: 0.8277 (m-40) cc_final: 0.7960 (m-40) REVERT: F 166 ASN cc_start: 0.8470 (t0) cc_final: 0.8256 (t0) REVERT: F 186 THR cc_start: 0.8427 (p) cc_final: 0.8200 (p) REVERT: F 201 LYS cc_start: 0.8235 (mtpt) cc_final: 0.7973 (mtpt) REVERT: F 213 GLN cc_start: 0.8330 (tm-30) cc_final: 0.7587 (tm-30) REVERT: F 230 THR cc_start: 0.8409 (OUTLIER) cc_final: 0.7977 (p) REVERT: F 236 THR cc_start: 0.8631 (p) cc_final: 0.8017 (m) REVERT: F 237 ASP cc_start: 0.7247 (t0) cc_final: 0.6957 (t0) REVERT: F 248 ASN cc_start: 0.8070 (m-40) cc_final: 0.7858 (m-40) REVERT: F 254 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8125 (mm) REVERT: F 271 LYS cc_start: 0.8162 (mtpp) cc_final: 0.7940 (mtpp) REVERT: F 276 THR cc_start: 0.7708 (p) cc_final: 0.7484 (p) REVERT: F 283 ARG cc_start: 0.8190 (tpp80) cc_final: 0.7717 (tpp80) REVERT: F 350 GLN cc_start: 0.8075 (mt0) cc_final: 0.7324 (mt0) REVERT: F 380 PHE cc_start: 0.7919 (p90) cc_final: 0.7621 (p90) REVERT: F 396 GLU cc_start: 0.7466 (tt0) cc_final: 0.7148 (tt0) REVERT: F 409 TYR cc_start: 0.7848 (t80) cc_final: 0.7571 (t80) REVERT: F 411 GLU cc_start: 0.7831 (mp0) cc_final: 0.7164 (mp0) REVERT: F 413 ASP cc_start: 0.7033 (m-30) cc_final: 0.6509 (m-30) REVERT: F 428 ASN cc_start: 0.8153 (m110) cc_final: 0.7895 (m110) REVERT: F 433 THR cc_start: 0.8135 (p) cc_final: 0.7894 (m) REVERT: F 448 PHE cc_start: 0.7939 (t80) cc_final: 0.7310 (t80) REVERT: F 470 TRP cc_start: 0.8164 (p90) cc_final: 0.7592 (p90) REVERT: F 471 ASP cc_start: 0.6960 (OUTLIER) cc_final: 0.6512 (m-30) REVERT: F 501 LYS cc_start: 0.8302 (ttpt) cc_final: 0.7999 (ttpp) REVERT: F 520 ARG cc_start: 0.7655 (mtm-85) cc_final: 0.7440 (mtm-85) REVERT: F 528 TRP cc_start: 0.8356 (m100) cc_final: 0.7990 (m100) REVERT: F 536 LYS cc_start: 0.7904 (mtpp) cc_final: 0.7459 (mtpp) REVERT: F 538 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.7976 (ttpp) REVERT: F 550 GLN cc_start: 0.7799 (mm-40) cc_final: 0.7312 (mm-40) REVERT: F 554 ASN cc_start: 0.7905 (p0) cc_final: 0.7485 (p0) REVERT: F 562 VAL cc_start: 0.8539 (m) cc_final: 0.8332 (p) REVERT: F 570 LYS cc_start: 0.7721 (ptpt) cc_final: 0.7348 (ptpt) REVERT: F 577 GLN cc_start: 0.7884 (mt0) cc_final: 0.7617 (mt0) REVERT: F 582 LYS cc_start: 0.8720 (ptmt) cc_final: 0.8422 (ptmt) REVERT: F 583 LEU cc_start: 0.9000 (tt) cc_final: 0.8793 (tp) REVERT: C 45 PHE cc_start: 0.8438 (t80) cc_final: 0.8219 (t80) REVERT: C 46 ASN cc_start: 0.8173 (t0) cc_final: 0.7837 (t0) REVERT: C 48 GLN cc_start: 0.8146 (mt0) cc_final: 0.7200 (mt0) REVERT: C 50 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7152 (mt-10) REVERT: C 60 GLU cc_start: 0.7388 (tt0) cc_final: 0.6771 (tt0) REVERT: C 64 ASN cc_start: 0.8522 (m-40) cc_final: 0.8079 (m110) REVERT: C 75 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7400 (mt-10) REVERT: C 95 ASN cc_start: 0.8126 (m-40) cc_final: 0.7505 (m-40) REVERT: C 112 VAL cc_start: 0.8675 (OUTLIER) cc_final: 0.8405 (m) REVERT: C 120 TRP cc_start: 0.7999 (m100) cc_final: 0.7786 (m100) REVERT: C 141 PHE cc_start: 0.8544 (t80) cc_final: 0.8271 (t80) REVERT: C 142 GLU cc_start: 0.7255 (mt-10) cc_final: 0.6618 (mp0) REVERT: C 143 GLN cc_start: 0.7813 (mt0) cc_final: 0.7439 (mt0) REVERT: C 144 GLU cc_start: 0.7381 (mt-10) cc_final: 0.6879 (mt-10) REVERT: C 151 LYS cc_start: 0.8337 (mttm) cc_final: 0.8021 (mttm) REVERT: C 174 MET cc_start: 0.7351 (mtp) cc_final: 0.6945 (mtp) REVERT: C 183 MET cc_start: 0.7601 (mmm) cc_final: 0.7284 (mmm) REVERT: C 190 MET cc_start: 0.7734 (tpp) cc_final: 0.7053 (tpp) REVERT: C 201 LYS cc_start: 0.8532 (mtpt) cc_final: 0.8287 (mtpt) REVERT: C 215 ASP cc_start: 0.6885 (m-30) cc_final: 0.6598 (m-30) REVERT: C 218 LEU cc_start: 0.8341 (tp) cc_final: 0.8004 (tp) REVERT: C 242 GLN cc_start: 0.7930 (mt0) cc_final: 0.7654 (mt0) REVERT: C 267 PHE cc_start: 0.8488 (m-80) cc_final: 0.8214 (m-80) REVERT: C 349 THR cc_start: 0.8346 (p) cc_final: 0.7935 (t) REVERT: C 350 GLN cc_start: 0.7954 (mt0) cc_final: 0.7737 (tt0) REVERT: C 393 GLU cc_start: 0.7199 (pt0) cc_final: 0.6928 (pt0) REVERT: C 469 ILE cc_start: 0.8142 (mt) cc_final: 0.7872 (mp) REVERT: C 488 PHE cc_start: 0.8276 (m-80) cc_final: 0.7842 (m-80) REVERT: C 492 ASN cc_start: 0.7776 (t0) cc_final: 0.7117 (t0) REVERT: C 501 LYS cc_start: 0.8839 (ttpt) cc_final: 0.8445 (ttpt) REVERT: C 558 GLN cc_start: 0.8300 (pt0) cc_final: 0.7945 (pm20) REVERT: C 569 MET cc_start: 0.7072 (mmm) cc_final: 0.6825 (tmm) REVERT: C 570 LYS cc_start: 0.8127 (ptpt) cc_final: 0.7337 (ptpt) REVERT: D 52 LYS cc_start: 0.8669 (ttmm) cc_final: 0.8435 (ttmm) REVERT: D 75 GLU cc_start: 0.7423 (mt-10) cc_final: 0.7087 (mt-10) REVERT: D 89 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.8313 (ttmt) REVERT: D 126 TRP cc_start: 0.8703 (t-100) cc_final: 0.8240 (t-100) REVERT: D 129 ILE cc_start: 0.8614 (mt) cc_final: 0.8204 (mt) REVERT: D 130 VAL cc_start: 0.8751 (t) cc_final: 0.8546 (m) REVERT: D 133 MET cc_start: 0.7127 (mmt) cc_final: 0.6868 (mmt) REVERT: D 142 GLU cc_start: 0.7759 (pt0) cc_final: 0.7321 (pt0) REVERT: D 144 GLU cc_start: 0.7227 (pm20) cc_final: 0.6541 (pm20) REVERT: D 163 LYS cc_start: 0.8154 (mttt) cc_final: 0.7857 (mttt) REVERT: D 166 ASN cc_start: 0.7579 (m-40) cc_final: 0.7350 (m-40) REVERT: D 180 ASN cc_start: 0.7758 (t0) cc_final: 0.7385 (t0) REVERT: D 193 GLU cc_start: 0.6914 (tp30) cc_final: 0.6181 (tp30) REVERT: D 209 ARG cc_start: 0.5813 (ptt180) cc_final: 0.3872 (ppt170) REVERT: D 210 TYR cc_start: 0.8268 (p90) cc_final: 0.7968 (p90) REVERT: D 211 TYR cc_start: 0.8625 (m-10) cc_final: 0.8369 (m-80) REVERT: D 241 VAL cc_start: 0.8063 (t) cc_final: 0.7814 (p) REVERT: D 242 GLN cc_start: 0.8070 (tt0) cc_final: 0.7530 (tt0) REVERT: D 259 ASP cc_start: 0.6480 (m-30) cc_final: 0.6052 (m-30) REVERT: D 269 ASP cc_start: 0.7153 (p0) cc_final: 0.6754 (p0) REVERT: D 271 LYS cc_start: 0.8258 (mtpp) cc_final: 0.8009 (mtpp) REVERT: D 354 LYS cc_start: 0.8447 (tptm) cc_final: 0.8063 (tptm) REVERT: D 387 LYS cc_start: 0.8491 (ttmt) cc_final: 0.8274 (ttmt) REVERT: D 396 GLU cc_start: 0.7637 (tt0) cc_final: 0.7115 (tt0) REVERT: D 520 ARG cc_start: 0.8555 (mpp80) cc_final: 0.8062 (mpp80) REVERT: D 536 LYS cc_start: 0.8036 (ttpp) cc_final: 0.7645 (ttpp) REVERT: D 538 LYS cc_start: 0.7916 (mmmm) cc_final: 0.7710 (ttmm) REVERT: D 550 GLN cc_start: 0.7597 (mm-40) cc_final: 0.7275 (mm-40) REVERT: D 565 ASN cc_start: 0.7993 (p0) cc_final: 0.7595 (p0) REVERT: D 569 MET cc_start: 0.7011 (mmm) cc_final: 0.6663 (mmm) REVERT: D 570 LYS cc_start: 0.8330 (ptpt) cc_final: 0.7872 (ptpt) REVERT: D 575 LYS cc_start: 0.8202 (mmtm) cc_final: 0.7908 (mmtm) REVERT: I 48 GLN cc_start: 0.8093 (OUTLIER) cc_final: 0.7788 (mt0) REVERT: I 89 LYS cc_start: 0.8472 (tppt) cc_final: 0.8111 (tppt) REVERT: I 113 ASP cc_start: 0.7201 (t0) cc_final: 0.6765 (t0) REVERT: I 115 ASN cc_start: 0.8290 (t0) cc_final: 0.7933 (t0) REVERT: I 120 TRP cc_start: 0.8546 (m100) cc_final: 0.7943 (m100) REVERT: I 126 TRP cc_start: 0.8453 (t-100) cc_final: 0.8198 (t-100) REVERT: I 135 GLU cc_start: 0.7098 (mp0) cc_final: 0.6856 (mp0) REVERT: I 144 GLU cc_start: 0.7888 (pt0) cc_final: 0.7431 (pt0) REVERT: I 146 PHE cc_start: 0.8289 (p90) cc_final: 0.7964 (p90) REVERT: I 165 TYR cc_start: 0.8473 (m-80) cc_final: 0.8188 (m-10) REVERT: I 177 LEU cc_start: 0.8391 (tp) cc_final: 0.8014 (tp) REVERT: I 185 PHE cc_start: 0.8131 (t80) cc_final: 0.7697 (t80) REVERT: I 198 TYR cc_start: 0.7859 (m-80) cc_final: 0.7607 (m-80) REVERT: I 201 LYS cc_start: 0.8663 (mtpt) cc_final: 0.8382 (mtpt) REVERT: I 209 ARG cc_start: 0.3181 (mtt180) cc_final: 0.2386 (ptp-170) REVERT: I 283 ARG cc_start: 0.7829 (tpp80) cc_final: 0.7491 (ttp80) REVERT: I 285 LEU cc_start: 0.8284 (mt) cc_final: 0.7998 (mt) REVERT: I 308 VAL cc_start: 0.8763 (t) cc_final: 0.8494 (p) REVERT: I 310 GLN cc_start: 0.8130 (mt0) cc_final: 0.7685 (mt0) REVERT: I 319 MET cc_start: 0.7094 (mtp) cc_final: 0.6772 (mtp) REVERT: I 327 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7152 (mm-30) REVERT: I 335 GLU cc_start: 0.7491 (tt0) cc_final: 0.7164 (tt0) REVERT: I 377 ARG cc_start: 0.8435 (ttt90) cc_final: 0.7959 (ttt90) REVERT: I 380 PHE cc_start: 0.7375 (p90) cc_final: 0.6223 (p90) REVERT: I 396 GLU cc_start: 0.7360 (tt0) cc_final: 0.6897 (tt0) REVERT: I 404 GLN cc_start: 0.7842 (pp30) cc_final: 0.7543 (pp30) REVERT: I 414 TRP cc_start: 0.8362 (p-90) cc_final: 0.7000 (p-90) REVERT: I 415 ILE cc_start: 0.8440 (mt) cc_final: 0.7662 (mt) REVERT: I 427 ASP cc_start: 0.8030 (t0) cc_final: 0.7644 (t0) REVERT: I 434 ASP cc_start: 0.7896 (m-30) cc_final: 0.7429 (m-30) REVERT: I 436 ILE cc_start: 0.8551 (mm) cc_final: 0.8328 (mm) REVERT: I 451 TYR cc_start: 0.8459 (t80) cc_final: 0.8018 (t80) REVERT: I 463 VAL cc_start: 0.8450 (OUTLIER) cc_final: 0.8212 (m) REVERT: I 472 LYS cc_start: 0.8248 (tttt) cc_final: 0.7948 (tttt) REVERT: I 474 PHE cc_start: 0.7699 (OUTLIER) cc_final: 0.7438 (m-10) REVERT: I 501 LYS cc_start: 0.7999 (OUTLIER) cc_final: 0.7690 (ttpp) REVERT: I 524 TYR cc_start: 0.7773 (p90) cc_final: 0.7467 (p90) REVERT: I 532 LYS cc_start: 0.8062 (ttmm) cc_final: 0.7657 (ttmm) REVERT: I 549 GLN cc_start: 0.7893 (tt0) cc_final: 0.6605 (tt0) REVERT: I 554 ASN cc_start: 0.7905 (p0) cc_final: 0.7565 (p0) REVERT: I 560 ASN cc_start: 0.8132 (m-40) cc_final: 0.7389 (m110) REVERT: I 569 MET cc_start: 0.6746 (mmm) cc_final: 0.6366 (mmm) REVERT: I 572 VAL cc_start: 0.8866 (m) cc_final: 0.8623 (p) REVERT: I 575 LYS cc_start: 0.8492 (mmtm) cc_final: 0.7987 (mmtm) REVERT: I 581 ARG cc_start: 0.8364 (OUTLIER) cc_final: 0.8048 (ttm110) REVERT: I 582 LYS cc_start: 0.8368 (pttm) cc_final: 0.8136 (pttm) REVERT: B 52 LYS cc_start: 0.8369 (ttmm) cc_final: 0.7975 (ttmm) REVERT: B 62 THR cc_start: 0.8401 (m) cc_final: 0.7800 (p) REVERT: B 92 VAL cc_start: 0.8490 (t) cc_final: 0.8200 (p) REVERT: B 93 ASN cc_start: 0.7927 (m-40) cc_final: 0.7646 (t0) REVERT: B 113 ASP cc_start: 0.7502 (t0) cc_final: 0.7052 (t0) REVERT: B 125 ASP cc_start: 0.7560 (m-30) cc_final: 0.7099 (m-30) REVERT: B 132 THR cc_start: 0.7988 (OUTLIER) cc_final: 0.7745 (m) REVERT: B 142 GLU cc_start: 0.7804 (pt0) cc_final: 0.7406 (pt0) REVERT: B 144 GLU cc_start: 0.7413 (pm20) cc_final: 0.7014 (pm20) REVERT: B 145 ILE cc_start: 0.8871 (mm) cc_final: 0.8561 (mm) REVERT: B 163 LYS cc_start: 0.8601 (mttt) cc_final: 0.8257 (mttt) REVERT: B 178 ASP cc_start: 0.6250 (t0) cc_final: 0.5791 (t0) REVERT: B 201 LYS cc_start: 0.8499 (mtpt) cc_final: 0.8173 (mtpt) REVERT: B 213 GLN cc_start: 0.7932 (tp40) cc_final: 0.7655 (tp40) REVERT: B 215 ASP cc_start: 0.7067 (m-30) cc_final: 0.6483 (m-30) REVERT: B 237 ASP cc_start: 0.8605 (t0) cc_final: 0.8212 (t0) REVERT: B 239 ASP cc_start: 0.7504 (m-30) cc_final: 0.6989 (m-30) REVERT: B 274 ARG cc_start: 0.8110 (mtt-85) cc_final: 0.7267 (mtt-85) REVERT: B 345 PHE cc_start: 0.8147 (m-10) cc_final: 0.7938 (m-80) REVERT: B 353 PHE cc_start: 0.7952 (p90) cc_final: 0.7748 (p90) REVERT: B 377 ARG cc_start: 0.8544 (tpt170) cc_final: 0.7930 (tpt-90) REVERT: B 380 PHE cc_start: 0.8173 (p90) cc_final: 0.7474 (p90) REVERT: B 387 LYS cc_start: 0.8503 (ttpt) cc_final: 0.7953 (ttmm) REVERT: B 397 ARG cc_start: 0.8578 (ptp90) cc_final: 0.7970 (ptp-110) REVERT: B 404 GLN cc_start: 0.7131 (pp30) cc_final: 0.6467 (pp30) REVERT: B 408 ARG cc_start: 0.7806 (mmm-85) cc_final: 0.5551 (tpt90) REVERT: B 411 GLU cc_start: 0.7774 (mp0) cc_final: 0.7352 (mp0) REVERT: B 439 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8155 (mttt) REVERT: B 479 LYS cc_start: 0.8698 (mttm) cc_final: 0.8449 (mttm) REVERT: B 481 ARG cc_start: 0.8616 (mmm-85) cc_final: 0.8309 (mmm-85) REVERT: B 510 TYR cc_start: 0.7987 (t80) cc_final: 0.7416 (t80) REVERT: B 523 THR cc_start: 0.8745 (OUTLIER) cc_final: 0.8397 (p) REVERT: B 530 LYS cc_start: 0.8630 (ptmt) cc_final: 0.7749 (ptmt) REVERT: B 570 LYS cc_start: 0.7979 (ptpt) cc_final: 0.7435 (ptpt) outliers start: 157 outliers final: 111 residues processed: 1725 average time/residue: 0.2198 time to fit residues: 598.0897 Evaluate side-chains 1767 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 140 poor density : 1627 time to evaluate : 1.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 96 MET Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL Chi-restraints excluded: chain G residue 143 GLN Chi-restraints excluded: chain G residue 151 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 169 LEU 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 250 VAL 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 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 489 VAL 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 82 VAL Chi-restraints excluded: chain A residue 98 LEU Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain A residue 150 LEU Chi-restraints excluded: chain A residue 163 LYS Chi-restraints excluded: chain A residue 194 THR Chi-restraints excluded: chain A residue 218 LEU Chi-restraints excluded: chain A residue 256 ARG 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 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 193 GLU Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 276 THR Chi-restraints excluded: chain E residue 319 MET Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 420 PHE Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 490 CYS Chi-restraints excluded: chain E residue 526 ASP Chi-restraints excluded: chain F residue 41 SER Chi-restraints excluded: chain F residue 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 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 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 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 250 VAL 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 55 GLU Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 62 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 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 383 GLN 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 48 GLN Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 79 TYR 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 193 GLU 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 474 PHE Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL 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 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 278 optimal weight: 10.0000 chunk 408 optimal weight: 9.9990 chunk 124 optimal weight: 7.9990 chunk 25 optimal weight: 5.9990 chunk 76 optimal weight: 0.9990 chunk 224 optimal weight: 0.8980 chunk 129 optimal weight: 6.9990 chunk 325 optimal weight: 10.0000 chunk 217 optimal weight: 7.9990 chunk 286 optimal weight: 5.9990 chunk 165 optimal weight: 9.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 403 HIS ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN E 483 HIS E 491 GLN F 47 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 403 HIS ** C 122 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 350 GLN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN ** B 468 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 577 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.121356 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.103102 restraints weight = 55168.630| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.107224 restraints weight = 24733.454| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.109846 restraints weight = 13763.307| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 43)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.111613 restraints weight = 8814.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.112776 restraints weight = 6224.258| |-----------------------------------------------------------------------------| r_work (final): 0.3330 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7310 moved from start: 0.3434 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 33708 Z= 0.259 Angle : 0.652 14.741 46109 Z= 0.332 Chirality : 0.047 0.390 5018 Planarity : 0.005 0.070 6057 Dihedral : 5.614 56.053 4479 Min Nonbonded Distance : 2.438 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 4.50 % Allowed : 25.03 % Favored : 70.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.90 (0.13), residues: 3911 helix: -0.11 (0.42), residues: 130 sheet: -0.43 (0.17), residues: 939 loop : -0.68 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 520 TYR 0.043 0.002 TYR I 464 PHE 0.033 0.002 PHE D 353 TRP 0.047 0.002 TRP C 470 HIS 0.006 0.001 HIS C 234 Details of bonding type rmsd covalent geometry : bond 0.00547 (33700) covalent geometry : angle 0.64912 (46093) SS BOND : bond 0.00583 ( 8) SS BOND : angle 3.44844 ( 16) hydrogen bonds : bond 0.03639 ( 376) hydrogen bonds : angle 5.83580 ( 699) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1832 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 157 poor density : 1675 time to evaluate : 1.250 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 48 GLN cc_start: 0.4670 (OUTLIER) cc_final: 0.4379 (mt0) REVERT: G 60 GLU cc_start: 0.7557 (tt0) cc_final: 0.7114 (tt0) REVERT: G 87 MET cc_start: 0.7834 (tpp) cc_final: 0.7585 (tpp) REVERT: G 95 ASN cc_start: 0.7946 (m-40) cc_final: 0.7440 (m110) REVERT: G 98 LEU cc_start: 0.8062 (mm) cc_final: 0.7369 (mm) REVERT: G 100 ASP cc_start: 0.7189 (m-30) cc_final: 0.6804 (m-30) REVERT: G 112 VAL cc_start: 0.8252 (OUTLIER) cc_final: 0.8005 (t) REVERT: G 120 TRP cc_start: 0.8391 (m100) cc_final: 0.7799 (m100) REVERT: G 125 ASP cc_start: 0.7486 (m-30) cc_final: 0.7174 (m-30) REVERT: G 136 LEU cc_start: 0.8711 (tp) cc_final: 0.8395 (tp) REVERT: G 142 GLU cc_start: 0.8090 (pt0) cc_final: 0.7481 (pt0) REVERT: G 144 GLU cc_start: 0.7260 (pm20) cc_final: 0.6677 (pm20) REVERT: G 148 VAL cc_start: 0.8624 (p) cc_final: 0.8415 (m) REVERT: G 173 LEU cc_start: 0.8562 (tp) cc_final: 0.8271 (tp) REVERT: G 174 MET cc_start: 0.7714 (mtp) cc_final: 0.6881 (mtp) REVERT: G 207 PRO cc_start: 0.8782 (Cg_exo) cc_final: 0.8537 (Cg_endo) REVERT: G 223 THR cc_start: 0.9279 (OUTLIER) cc_final: 0.8903 (p) REVERT: G 237 ASP cc_start: 0.7759 (t0) cc_final: 0.7268 (t0) REVERT: G 248 ASN cc_start: 0.7808 (t0) cc_final: 0.7571 (t0) REVERT: G 255 LEU cc_start: 0.8508 (mm) cc_final: 0.8164 (mm) REVERT: G 259 ASP cc_start: 0.6745 (m-30) cc_final: 0.6493 (m-30) REVERT: G 268 PHE cc_start: 0.8342 (m-80) cc_final: 0.8067 (m-10) REVERT: G 297 SER cc_start: 0.7829 (p) cc_final: 0.7457 (p) REVERT: G 312 LYS cc_start: 0.8654 (mmtt) cc_final: 0.8376 (mmtt) REVERT: G 319 MET cc_start: 0.7806 (mmm) cc_final: 0.7370 (mmm) REVERT: G 324 TYR cc_start: 0.7776 (m-80) cc_final: 0.7261 (m-80) REVERT: G 335 GLU cc_start: 0.7084 (tt0) cc_final: 0.6562 (tt0) REVERT: G 350 GLN cc_start: 0.7886 (mt0) cc_final: 0.7208 (mt0) REVERT: G 380 PHE cc_start: 0.7755 (p90) cc_final: 0.6892 (p90) REVERT: G 382 ARG cc_start: 0.6076 (mtp180) cc_final: 0.5588 (mtp180) REVERT: G 383 GLN cc_start: 0.7768 (mt0) cc_final: 0.7430 (mt0) REVERT: G 396 GLU cc_start: 0.7570 (tt0) cc_final: 0.7220 (tt0) REVERT: G 417 ASN cc_start: 0.8317 (t0) cc_final: 0.8101 (t0) REVERT: G 428 ASN cc_start: 0.8828 (m-40) cc_final: 0.8590 (m-40) REVERT: G 439 LYS cc_start: 0.8357 (mmtp) cc_final: 0.8086 (mmtp) REVERT: G 468 GLN cc_start: 0.7710 (tt0) cc_final: 0.7090 (tt0) REVERT: G 471 ASP cc_start: 0.7059 (t0) cc_final: 0.6731 (t0) REVERT: G 472 LYS cc_start: 0.8180 (ttpt) cc_final: 0.7828 (ttpt) REVERT: G 475 ASP cc_start: 0.8315 (t0) cc_final: 0.7625 (t0) REVERT: G 476 THR cc_start: 0.8587 (p) cc_final: 0.8338 (t) REVERT: G 499 PHE cc_start: 0.8370 (m-80) cc_final: 0.8004 (m-80) REVERT: G 501 LYS cc_start: 0.8235 (tttt) cc_final: 0.7274 (ttpp) REVERT: G 530 LYS cc_start: 0.8124 (tmmt) cc_final: 0.6553 (ttmt) REVERT: G 532 LYS cc_start: 0.8246 (tttp) cc_final: 0.8012 (tttp) REVERT: G 539 LEU cc_start: 0.8767 (mm) cc_final: 0.8477 (mt) REVERT: G 569 MET cc_start: 0.7491 (tmm) cc_final: 0.7095 (tmm) REVERT: G 570 LYS cc_start: 0.8219 (ptpt) cc_final: 0.7783 (ptpt) REVERT: G 575 LYS cc_start: 0.7865 (mmtm) cc_final: 0.7604 (mmtm) REVERT: G 582 LYS cc_start: 0.8822 (pmtt) cc_final: 0.8240 (pmtt) REVERT: A 47 ASN cc_start: 0.8060 (OUTLIER) cc_final: 0.7733 (t0) REVERT: A 52 LYS cc_start: 0.8161 (ttmm) cc_final: 0.7564 (ttmm) REVERT: A 101 ILE cc_start: 0.8259 (mt) cc_final: 0.8044 (mt) REVERT: A 132 THR cc_start: 0.7725 (p) cc_final: 0.7464 (p) REVERT: A 144 GLU cc_start: 0.7050 (pm20) cc_final: 0.6480 (pm20) REVERT: A 147 ASN cc_start: 0.8515 (t0) cc_final: 0.8074 (t0) REVERT: A 150 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8102 (mp) REVERT: A 151 LYS cc_start: 0.8134 (mtmm) cc_final: 0.7687 (mtmm) REVERT: A 183 MET cc_start: 0.7647 (mmm) cc_final: 0.7339 (mmm) REVERT: A 193 GLU cc_start: 0.7605 (mm-30) cc_final: 0.7225 (mm-30) REVERT: A 194 THR cc_start: 0.8669 (OUTLIER) cc_final: 0.8343 (p) REVERT: A 201 LYS cc_start: 0.8491 (mtpp) cc_final: 0.8140 (mtpp) REVERT: A 216 ARG cc_start: 0.7577 (tpt-90) cc_final: 0.7153 (tpt-90) REVERT: A 218 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8802 (tp) REVERT: A 234 HIS cc_start: 0.7882 (m170) cc_final: 0.7427 (m170) REVERT: A 244 TYR cc_start: 0.7696 (m-80) cc_final: 0.7382 (m-80) REVERT: A 247 GLU cc_start: 0.7567 (mp0) cc_final: 0.7255 (mp0) REVERT: A 256 ARG cc_start: 0.8003 (OUTLIER) cc_final: 0.7578 (tpp80) REVERT: A 260 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7303 (tt0) REVERT: A 275 LEU cc_start: 0.8551 (mt) cc_final: 0.8269 (mp) REVERT: A 312 LYS cc_start: 0.8741 (mmmm) cc_final: 0.8293 (mmmm) REVERT: A 313 ARG cc_start: 0.8477 (mtt90) cc_final: 0.7981 (mtt90) REVERT: A 319 MET cc_start: 0.7735 (mtp) cc_final: 0.7200 (mtp) REVERT: A 335 GLU cc_start: 0.7102 (tt0) cc_final: 0.6648 (tt0) REVERT: A 345 PHE cc_start: 0.8176 (m-80) cc_final: 0.7683 (m-80) REVERT: A 346 GLU cc_start: 0.7119 (mt-10) cc_final: 0.6125 (mt-10) REVERT: A 350 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7958 (mt0) REVERT: A 353 PHE cc_start: 0.8321 (p90) cc_final: 0.7918 (p90) REVERT: A 399 THR cc_start: 0.8906 (OUTLIER) cc_final: 0.8618 (p) REVERT: A 400 TYR cc_start: 0.8312 (t80) cc_final: 0.8023 (t80) REVERT: A 403 HIS cc_start: 0.8228 (m-70) cc_final: 0.7582 (m-70) REVERT: A 404 GLN cc_start: 0.7718 (pt0) cc_final: 0.7260 (tt0) REVERT: A 427 ASP cc_start: 0.7601 (p0) cc_final: 0.7111 (p0) REVERT: A 448 PHE cc_start: 0.8229 (t80) cc_final: 0.7881 (t80) REVERT: A 473 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6600 (mm-30) REVERT: A 511 ASP cc_start: 0.7396 (m-30) cc_final: 0.7084 (m-30) REVERT: A 519 SER cc_start: 0.8724 (t) cc_final: 0.8295 (p) REVERT: A 520 ARG cc_start: 0.7798 (mpp80) cc_final: 0.7238 (mpp80) REVERT: A 524 TYR cc_start: 0.8382 (p90) cc_final: 0.7636 (p90) REVERT: A 538 LYS cc_start: 0.8446 (ttmm) cc_final: 0.7983 (ttmm) REVERT: E 48 GLN cc_start: 0.8112 (mt0) cc_final: 0.7694 (mm-40) REVERT: E 52 LYS cc_start: 0.8481 (ttmm) cc_final: 0.8206 (ttmm) REVERT: E 100 ASP cc_start: 0.6838 (t0) cc_final: 0.6173 (t0) REVERT: E 131 ASN cc_start: 0.8036 (m-40) cc_final: 0.7570 (m-40) REVERT: E 142 GLU cc_start: 0.7507 (pt0) cc_final: 0.7099 (pt0) REVERT: E 178 ASP cc_start: 0.6805 (t0) cc_final: 0.6337 (t0) REVERT: E 193 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6455 (mp0) REVERT: E 198 TYR cc_start: 0.8303 (m-80) cc_final: 0.7957 (m-80) REVERT: E 201 LYS cc_start: 0.8638 (mtpp) cc_final: 0.8365 (mtpp) REVERT: E 209 ARG cc_start: 0.8532 (pmt170) cc_final: 0.7448 (ptt180) REVERT: E 211 TYR cc_start: 0.6125 (m-80) cc_final: 0.4762 (m-10) REVERT: E 213 GLN cc_start: 0.8342 (tm-30) cc_final: 0.7989 (tm-30) REVERT: E 214 TRP cc_start: 0.8574 (p90) cc_final: 0.7922 (p90) REVERT: E 256 ARG cc_start: 0.8434 (mmm-85) cc_final: 0.7855 (mmm-85) REVERT: E 259 ASP cc_start: 0.7146 (m-30) cc_final: 0.6776 (m-30) REVERT: E 314 ARG cc_start: 0.5698 (mtp180) cc_final: 0.2429 (tpt90) REVERT: E 319 MET cc_start: 0.5649 (OUTLIER) cc_final: 0.4995 (tpt) REVERT: E 346 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.7032 (mp0) REVERT: E 380 PHE cc_start: 0.7991 (p90) cc_final: 0.6495 (p90) REVERT: E 389 THR cc_start: 0.8416 (p) cc_final: 0.7978 (t) REVERT: E 396 GLU cc_start: 0.7439 (tt0) cc_final: 0.7043 (tt0) REVERT: E 411 GLU cc_start: 0.7889 (mp0) cc_final: 0.7256 (mp0) REVERT: E 413 ASP cc_start: 0.5130 (t0) cc_final: 0.4552 (t0) REVERT: E 451 TYR cc_start: 0.3569 (OUTLIER) cc_final: 0.0871 (t80) REVERT: E 473 GLU cc_start: 0.7416 (mm-30) cc_final: 0.6907 (mm-30) REVERT: E 501 LYS cc_start: 0.8308 (tttt) cc_final: 0.8002 (ttpp) REVERT: E 524 TYR cc_start: 0.8337 (p90) cc_final: 0.7242 (p90) REVERT: E 546 ASN cc_start: 0.8418 (p0) cc_final: 0.8180 (p0) REVERT: E 575 LYS cc_start: 0.8353 (mmtm) cc_final: 0.8055 (mmtm) REVERT: E 582 LYS cc_start: 0.3603 (tttt) cc_final: 0.2495 (tttt) REVERT: F 52 LYS cc_start: 0.8582 (ttpp) cc_final: 0.8014 (ttpp) REVERT: F 54 LEU cc_start: 0.8457 (mm) cc_final: 0.8183 (mt) REVERT: F 73 MET cc_start: 0.8009 (tmm) cc_final: 0.7273 (tmm) REVERT: F 80 ARG cc_start: 0.5790 (mmt180) cc_final: 0.5080 (mmt180) REVERT: F 95 ASN cc_start: 0.7467 (m-40) cc_final: 0.7225 (m-40) REVERT: F 109 TRP cc_start: 0.8687 (m100) cc_final: 0.8103 (m100) REVERT: F 127 GLN cc_start: 0.8089 (tp40) cc_final: 0.7625 (tp-100) REVERT: F 145 ILE cc_start: 0.8835 (mt) cc_final: 0.8486 (mt) REVERT: F 147 ASN cc_start: 0.8288 (m-40) cc_final: 0.7992 (m-40) REVERT: F 166 ASN cc_start: 0.8473 (t0) cc_final: 0.8257 (t0) REVERT: F 186 THR cc_start: 0.8433 (p) cc_final: 0.8188 (p) REVERT: F 201 LYS cc_start: 0.8248 (mtpt) cc_final: 0.7996 (mtpt) REVERT: F 213 GLN cc_start: 0.8342 (tm-30) cc_final: 0.7615 (tm-30) REVERT: F 230 THR cc_start: 0.8452 (OUTLIER) cc_final: 0.8001 (p) REVERT: F 236 THR cc_start: 0.8670 (p) cc_final: 0.8080 (m) REVERT: F 237 ASP cc_start: 0.7277 (t0) cc_final: 0.6969 (t0) REVERT: F 254 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8122 (mm) REVERT: F 271 LYS cc_start: 0.8163 (mtpp) cc_final: 0.7943 (mtpp) REVERT: F 281 THR cc_start: 0.8642 (p) cc_final: 0.7910 (t) REVERT: F 312 LYS cc_start: 0.8507 (mttt) cc_final: 0.8160 (mttt) REVERT: F 350 GLN cc_start: 0.8094 (mt0) cc_final: 0.7338 (mt0) REVERT: F 380 PHE cc_start: 0.7931 (p90) cc_final: 0.7602 (p90) REVERT: F 386 GLN cc_start: 0.7583 (tt0) cc_final: 0.7352 (tt0) REVERT: F 396 GLU cc_start: 0.7485 (tt0) cc_final: 0.7244 (tt0) REVERT: F 404 GLN cc_start: 0.7734 (pp30) cc_final: 0.7335 (pp30) REVERT: F 409 TYR cc_start: 0.7871 (t80) cc_final: 0.7564 (t80) REVERT: F 411 GLU cc_start: 0.7908 (mp0) cc_final: 0.7196 (mp0) REVERT: F 413 ASP cc_start: 0.7064 (m-30) cc_final: 0.6555 (m-30) REVERT: F 428 ASN cc_start: 0.8179 (m110) cc_final: 0.7895 (m110) REVERT: F 433 THR cc_start: 0.8148 (p) cc_final: 0.7910 (m) REVERT: F 448 PHE cc_start: 0.7968 (t80) cc_final: 0.7368 (t80) REVERT: F 470 TRP cc_start: 0.8164 (p90) cc_final: 0.7590 (p90) REVERT: F 471 ASP cc_start: 0.7062 (OUTLIER) cc_final: 0.6597 (m-30) REVERT: F 501 LYS cc_start: 0.8312 (ttpt) cc_final: 0.7456 (ttpp) REVERT: F 536 LYS cc_start: 0.7873 (mtpp) cc_final: 0.7421 (mtpp) REVERT: F 538 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.7959 (ttpp) REVERT: F 550 GLN cc_start: 0.7825 (mm-40) cc_final: 0.7317 (mm-40) REVERT: F 554 ASN cc_start: 0.7896 (p0) cc_final: 0.7500 (p0) REVERT: F 562 VAL cc_start: 0.8605 (m) cc_final: 0.8331 (p) REVERT: F 582 LYS cc_start: 0.8689 (ptmt) cc_final: 0.8393 (ptmt) REVERT: F 583 LEU cc_start: 0.8988 (tt) cc_final: 0.8772 (tp) REVERT: C 46 ASN cc_start: 0.8143 (t0) cc_final: 0.7824 (t0) REVERT: C 48 GLN cc_start: 0.8164 (mt0) cc_final: 0.7411 (mt0) REVERT: C 50 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7209 (mt-10) REVERT: C 60 GLU cc_start: 0.7445 (tt0) cc_final: 0.6829 (tt0) REVERT: C 64 ASN cc_start: 0.8509 (m-40) cc_final: 0.8227 (m-40) REVERT: C 75 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7430 (mt-10) REVERT: C 95 ASN cc_start: 0.8128 (m-40) cc_final: 0.7499 (m-40) REVERT: C 112 VAL cc_start: 0.8672 (OUTLIER) cc_final: 0.8438 (m) REVERT: C 141 PHE cc_start: 0.8529 (t80) cc_final: 0.8249 (t80) REVERT: C 142 GLU cc_start: 0.7299 (mt-10) cc_final: 0.6621 (mp0) REVERT: C 143 GLN cc_start: 0.7853 (mt0) cc_final: 0.7470 (mt0) REVERT: C 144 GLU cc_start: 0.7467 (mt-10) cc_final: 0.6905 (mt-10) REVERT: C 151 LYS cc_start: 0.8295 (mttm) cc_final: 0.7963 (mttm) REVERT: C 174 MET cc_start: 0.7351 (mtp) cc_final: 0.6975 (mtp) REVERT: C 183 MET cc_start: 0.7648 (mmm) cc_final: 0.7299 (mmm) REVERT: C 185 PHE cc_start: 0.8109 (t80) cc_final: 0.7707 (t80) REVERT: C 190 MET cc_start: 0.7751 (tpp) cc_final: 0.7064 (tpp) REVERT: C 201 LYS cc_start: 0.8581 (mtpt) cc_final: 0.8342 (mtpt) REVERT: C 215 ASP cc_start: 0.6938 (m-30) cc_final: 0.6660 (m-30) REVERT: C 218 LEU cc_start: 0.8348 (tp) cc_final: 0.8020 (tp) REVERT: C 242 GLN cc_start: 0.7891 (mt0) cc_final: 0.7552 (mt0) REVERT: C 267 PHE cc_start: 0.8505 (m-80) cc_final: 0.8232 (m-80) REVERT: C 349 THR cc_start: 0.8351 (p) cc_final: 0.7937 (t) REVERT: C 350 GLN cc_start: 0.7968 (mt0) cc_final: 0.7763 (tt0) REVERT: C 380 PHE cc_start: 0.8147 (p90) cc_final: 0.7006 (p90) REVERT: C 393 GLU cc_start: 0.7239 (pt0) cc_final: 0.6959 (pt0) REVERT: C 469 ILE cc_start: 0.8155 (mt) cc_final: 0.7923 (mp) REVERT: C 488 PHE cc_start: 0.8291 (m-80) cc_final: 0.7822 (m-80) REVERT: C 492 ASN cc_start: 0.7832 (t0) cc_final: 0.7162 (t0) REVERT: C 501 LYS cc_start: 0.8852 (ttpt) cc_final: 0.8467 (ttpt) REVERT: C 558 GLN cc_start: 0.8275 (pt0) cc_final: 0.7958 (pm20) REVERT: C 569 MET cc_start: 0.7064 (mmm) cc_final: 0.6823 (tmm) REVERT: C 570 LYS cc_start: 0.8125 (ptpt) cc_final: 0.7324 (ptpt) REVERT: D 52 LYS cc_start: 0.8659 (ttmm) cc_final: 0.8427 (ttmm) REVERT: D 75 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7122 (mt-10) REVERT: D 89 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.8314 (ttmt) REVERT: D 126 TRP cc_start: 0.8714 (t-100) cc_final: 0.8251 (t-100) REVERT: D 129 ILE cc_start: 0.8635 (mt) cc_final: 0.8238 (mt) REVERT: D 130 VAL cc_start: 0.8763 (t) cc_final: 0.8536 (m) REVERT: D 133 MET cc_start: 0.7173 (mmt) cc_final: 0.6916 (mmt) REVERT: D 142 GLU cc_start: 0.7786 (pt0) cc_final: 0.7453 (pt0) REVERT: D 144 GLU cc_start: 0.7246 (pm20) cc_final: 0.6545 (pm20) REVERT: D 163 LYS cc_start: 0.8155 (mttt) cc_final: 0.7825 (mttt) REVERT: D 166 ASN cc_start: 0.7629 (m-40) cc_final: 0.7402 (m-40) REVERT: D 182 THR cc_start: 0.8231 (m) cc_final: 0.7947 (p) REVERT: D 190 MET cc_start: 0.7301 (mmm) cc_final: 0.6949 (mmm) REVERT: D 193 GLU cc_start: 0.6943 (tp30) cc_final: 0.6206 (tp30) REVERT: D 210 TYR cc_start: 0.8200 (p90) cc_final: 0.7928 (p90) REVERT: D 211 TYR cc_start: 0.8615 (m-10) cc_final: 0.8307 (m-80) REVERT: D 241 VAL cc_start: 0.8089 (t) cc_final: 0.7807 (p) REVERT: D 242 GLN cc_start: 0.8075 (tt0) cc_final: 0.7559 (tt0) REVERT: D 269 ASP cc_start: 0.7158 (p0) cc_final: 0.6746 (p0) REVERT: D 271 LYS cc_start: 0.8276 (mtpp) cc_final: 0.8015 (mtpp) REVERT: D 354 LYS cc_start: 0.8439 (tptm) cc_final: 0.8065 (tptm) REVERT: D 396 GLU cc_start: 0.7655 (tt0) cc_final: 0.7145 (tt0) REVERT: D 520 ARG cc_start: 0.8561 (mpp80) cc_final: 0.8126 (mpp80) REVERT: D 535 PHE cc_start: 0.8431 (m-80) cc_final: 0.8200 (m-80) REVERT: D 536 LYS cc_start: 0.8096 (ttpp) cc_final: 0.7742 (ttpp) REVERT: D 538 LYS cc_start: 0.8007 (mmmm) cc_final: 0.7806 (ttmm) REVERT: D 550 GLN cc_start: 0.7607 (mm-40) cc_final: 0.7279 (mm-40) REVERT: D 565 ASN cc_start: 0.7994 (p0) cc_final: 0.7598 (p0) REVERT: D 569 MET cc_start: 0.7014 (mmm) cc_final: 0.6661 (mmm) REVERT: D 570 LYS cc_start: 0.8331 (ptpt) cc_final: 0.7883 (ptpt) REVERT: D 575 LYS cc_start: 0.8139 (mmtm) cc_final: 0.7830 (mmtm) REVERT: I 67 ARG cc_start: 0.8077 (mmt-90) cc_final: 0.7774 (mmt-90) REVERT: I 89 LYS cc_start: 0.8455 (tppt) cc_final: 0.7958 (tppt) REVERT: I 115 ASN cc_start: 0.8261 (t0) cc_final: 0.7917 (t0) REVERT: I 126 TRP cc_start: 0.8490 (t-100) cc_final: 0.8218 (t-100) REVERT: I 135 GLU cc_start: 0.7083 (mp0) cc_final: 0.6842 (mp0) REVERT: I 144 GLU cc_start: 0.7858 (pt0) cc_final: 0.7542 (pt0) REVERT: I 146 PHE cc_start: 0.8300 (p90) cc_final: 0.7943 (p90) REVERT: I 165 TYR cc_start: 0.8487 (m-80) cc_final: 0.8253 (m-10) REVERT: I 177 LEU cc_start: 0.8401 (tp) cc_final: 0.8014 (tp) REVERT: I 185 PHE cc_start: 0.8121 (t80) cc_final: 0.7654 (t80) REVERT: I 198 TYR cc_start: 0.7863 (m-80) cc_final: 0.7612 (m-80) REVERT: I 201 LYS cc_start: 0.8687 (mtpt) cc_final: 0.8421 (mtpt) REVERT: I 209 ARG cc_start: 0.3272 (mtt180) cc_final: 0.2516 (ptm160) REVERT: I 211 TYR cc_start: 0.4876 (m-10) cc_final: 0.4215 (m-10) REVERT: I 283 ARG cc_start: 0.7828 (tpp80) cc_final: 0.7488 (ttp80) REVERT: I 285 LEU cc_start: 0.8303 (mt) cc_final: 0.8025 (mt) REVERT: I 308 VAL cc_start: 0.8768 (t) cc_final: 0.8459 (p) REVERT: I 310 GLN cc_start: 0.8173 (mt0) cc_final: 0.7712 (mt0) REVERT: I 319 MET cc_start: 0.7091 (mtp) cc_final: 0.6819 (mtp) REVERT: I 327 GLU cc_start: 0.7591 (mm-30) cc_final: 0.7197 (mm-30) REVERT: I 377 ARG cc_start: 0.8435 (ttt90) cc_final: 0.7974 (ttt90) REVERT: I 380 PHE cc_start: 0.7403 (p90) cc_final: 0.6280 (p90) REVERT: I 396 GLU cc_start: 0.7375 (tt0) cc_final: 0.6920 (tt0) REVERT: I 404 GLN cc_start: 0.7843 (pp30) cc_final: 0.7549 (pp30) REVERT: I 414 TRP cc_start: 0.8427 (p-90) cc_final: 0.6864 (p-90) REVERT: I 415 ILE cc_start: 0.8441 (mt) cc_final: 0.7738 (mt) REVERT: I 427 ASP cc_start: 0.8021 (t0) cc_final: 0.7654 (t0) REVERT: I 434 ASP cc_start: 0.7951 (m-30) cc_final: 0.7496 (m-30) REVERT: I 436 ILE cc_start: 0.8557 (mm) cc_final: 0.8332 (mm) REVERT: I 451 TYR cc_start: 0.8464 (t80) cc_final: 0.7976 (t80) REVERT: I 472 LYS cc_start: 0.8261 (tttt) cc_final: 0.7895 (tttm) REVERT: I 501 LYS cc_start: 0.7977 (OUTLIER) cc_final: 0.7745 (ttpp) REVERT: I 524 TYR cc_start: 0.7754 (p90) cc_final: 0.7444 (p90) REVERT: I 532 LYS cc_start: 0.8016 (ttmm) cc_final: 0.7590 (ttmm) REVERT: I 538 LYS cc_start: 0.8304 (tttp) cc_final: 0.7835 (tttp) REVERT: I 549 GLN cc_start: 0.7974 (tt0) cc_final: 0.6655 (tt0) REVERT: I 554 ASN cc_start: 0.7834 (p0) cc_final: 0.7515 (p0) REVERT: I 560 ASN cc_start: 0.8171 (m-40) cc_final: 0.7419 (m110) REVERT: I 572 VAL cc_start: 0.8870 (m) cc_final: 0.8625 (p) REVERT: I 575 LYS cc_start: 0.8517 (mmtm) cc_final: 0.8019 (mmtm) REVERT: I 582 LYS cc_start: 0.8393 (pttm) cc_final: 0.8144 (pttm) REVERT: B 52 LYS cc_start: 0.8371 (ttmm) cc_final: 0.8005 (ttmm) REVERT: B 62 THR cc_start: 0.8438 (m) cc_final: 0.7824 (p) REVERT: B 92 VAL cc_start: 0.8472 (t) cc_final: 0.8165 (p) REVERT: B 113 ASP cc_start: 0.7511 (t0) cc_final: 0.7049 (t0) REVERT: B 125 ASP cc_start: 0.7622 (m-30) cc_final: 0.7127 (m-30) REVERT: B 132 THR cc_start: 0.8016 (OUTLIER) cc_final: 0.7785 (m) REVERT: B 142 GLU cc_start: 0.7840 (pt0) cc_final: 0.7455 (pt0) REVERT: B 144 GLU cc_start: 0.7467 (pm20) cc_final: 0.7053 (pm20) REVERT: B 145 ILE cc_start: 0.8907 (mm) cc_final: 0.8601 (mm) REVERT: B 178 ASP cc_start: 0.6280 (t0) cc_final: 0.5839 (t0) REVERT: B 193 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7362 (mt-10) REVERT: B 201 LYS cc_start: 0.8529 (mtpt) cc_final: 0.8157 (mtpt) REVERT: B 210 TYR cc_start: 0.8308 (p90) cc_final: 0.7787 (p90) REVERT: B 213 GLN cc_start: 0.7917 (tp40) cc_final: 0.7626 (tp40) REVERT: B 215 ASP cc_start: 0.7102 (m-30) cc_final: 0.6543 (m-30) REVERT: B 237 ASP cc_start: 0.8601 (t0) cc_final: 0.8223 (t0) REVERT: B 239 ASP cc_start: 0.7546 (m-30) cc_final: 0.7066 (m-30) REVERT: B 247 GLU cc_start: 0.7434 (mp0) cc_final: 0.7049 (mp0) REVERT: B 274 ARG cc_start: 0.8062 (mtt-85) cc_final: 0.7326 (mtt-85) REVERT: B 283 ARG cc_start: 0.5164 (mtt180) cc_final: 0.4354 (mtm-85) REVERT: B 353 PHE cc_start: 0.7971 (p90) cc_final: 0.7720 (p90) REVERT: B 377 ARG cc_start: 0.8548 (tpt170) cc_final: 0.7970 (tpt-90) REVERT: B 387 LYS cc_start: 0.8494 (ttpt) cc_final: 0.7928 (ttmm) REVERT: B 397 ARG cc_start: 0.8554 (ptp90) cc_final: 0.8117 (ptp-110) REVERT: B 408 ARG cc_start: 0.7838 (mmm-85) cc_final: 0.5586 (tpt90) REVERT: B 411 GLU cc_start: 0.7783 (mp0) cc_final: 0.7324 (mp0) REVERT: B 439 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8195 (mttt) REVERT: B 468 GLN cc_start: 0.7530 (mm-40) cc_final: 0.7263 (mm-40) REVERT: B 479 LYS cc_start: 0.8684 (mttm) cc_final: 0.8447 (mttm) REVERT: B 481 ARG cc_start: 0.8644 (mmm-85) cc_final: 0.8410 (mmm-85) REVERT: B 510 TYR cc_start: 0.8047 (t80) cc_final: 0.7487 (t80) REVERT: B 523 THR cc_start: 0.8746 (OUTLIER) cc_final: 0.8377 (p) REVERT: B 530 LYS cc_start: 0.8671 (ptmt) cc_final: 0.7764 (ptmt) REVERT: B 555 VAL cc_start: 0.8719 (m) cc_final: 0.8468 (p) REVERT: B 570 LYS cc_start: 0.7991 (ptpt) cc_final: 0.7440 (ptpt) REVERT: B 576 SER cc_start: 0.7817 (t) cc_final: 0.7586 (t) outliers start: 157 outliers final: 114 residues processed: 1726 average time/residue: 0.2228 time to fit residues: 606.6984 Evaluate side-chains 1782 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 138 poor density : 1644 time to evaluate : 1.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL 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 223 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 317 THR Chi-restraints excluded: chain G residue 354 LYS 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 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 69 VAL Chi-restraints excluded: chain A residue 82 VAL 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 218 LEU Chi-restraints excluded: chain A residue 256 ARG 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 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 582 LYS Chi-restraints excluded: chain E residue 42 THR Chi-restraints excluded: chain E residue 55 GLU Chi-restraints excluded: chain E residue 62 THR Chi-restraints excluded: chain E residue 96 MET Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 248 ASN Chi-restraints excluded: chain E residue 297 SER Chi-restraints excluded: chain E residue 319 MET Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 420 PHE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 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 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 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 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 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 250 VAL Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 399 THR 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 44 THR Chi-restraints excluded: chain D residue 62 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 143 GLN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 383 GLN 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 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 193 GLU 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 330 ILE Chi-restraints excluded: chain I residue 350 GLN Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 254 optimal weight: 1.9990 chunk 218 optimal weight: 10.0000 chunk 42 optimal weight: 8.9990 chunk 355 optimal weight: 50.0000 chunk 140 optimal weight: 8.9990 chunk 351 optimal weight: 30.0000 chunk 203 optimal weight: 5.9990 chunk 299 optimal weight: 4.9990 chunk 167 optimal weight: 3.9990 chunk 271 optimal weight: 10.0000 chunk 50 optimal weight: 0.8980 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 403 HIS ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 127 GLN ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 546 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN E 483 HIS F 47 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 127 GLN I 350 GLN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN B 468 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.121669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.103510 restraints weight = 55347.303| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.107616 restraints weight = 24758.076| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3303 r_free = 0.3303 target = 0.110281 restraints weight = 13784.665| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.112045 restraints weight = 8775.491| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.113243 restraints weight = 6169.955| |-----------------------------------------------------------------------------| r_work (final): 0.3324 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7302 moved from start: 0.3506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 33708 Z= 0.228 Angle : 0.653 13.082 46109 Z= 0.330 Chirality : 0.047 0.370 5018 Planarity : 0.005 0.069 6057 Dihedral : 5.567 55.194 4479 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 4.16 % Allowed : 26.06 % Favored : 69.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.08 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.92 (0.13), residues: 3911 helix: -0.13 (0.42), residues: 130 sheet: -0.43 (0.17), residues: 930 loop : -0.70 (0.11), residues: 2851 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 520 TYR 0.041 0.002 TYR I 464 PHE 0.032 0.002 PHE D 353 TRP 0.047 0.002 TRP C 470 HIS 0.006 0.001 HIS C 234 Details of bonding type rmsd covalent geometry : bond 0.00485 (33700) covalent geometry : angle 0.64994 (46093) SS BOND : bond 0.00538 ( 8) SS BOND : angle 3.28727 ( 16) hydrogen bonds : bond 0.03529 ( 376) hydrogen bonds : angle 5.79849 ( 699) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7822 Ramachandran restraints generated. 3911 Oldfield, 0 Emsley, 3911 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1815 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 145 poor density : 1670 time to evaluate : 1.565 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: G 60 GLU cc_start: 0.7612 (tt0) cc_final: 0.7142 (tt0) REVERT: G 87 MET cc_start: 0.7847 (tpp) cc_final: 0.7605 (tpp) REVERT: G 95 ASN cc_start: 0.7937 (m-40) cc_final: 0.7439 (m110) REVERT: G 98 LEU cc_start: 0.8035 (mm) cc_final: 0.7307 (mm) REVERT: G 100 ASP cc_start: 0.7173 (m-30) cc_final: 0.6766 (m-30) REVERT: G 112 VAL cc_start: 0.8227 (OUTLIER) cc_final: 0.7967 (t) REVERT: G 120 TRP cc_start: 0.8389 (m100) cc_final: 0.7804 (m100) REVERT: G 125 ASP cc_start: 0.7489 (m-30) cc_final: 0.7181 (m-30) REVERT: G 136 LEU cc_start: 0.8703 (tp) cc_final: 0.8393 (tp) REVERT: G 142 GLU cc_start: 0.8082 (pt0) cc_final: 0.7541 (pt0) REVERT: G 143 GLN cc_start: 0.8029 (mt0) cc_final: 0.7691 (mt0) REVERT: G 144 GLU cc_start: 0.7273 (pm20) cc_final: 0.7025 (pm20) REVERT: G 173 LEU cc_start: 0.8571 (tp) cc_final: 0.8369 (tp) REVERT: G 174 MET cc_start: 0.7734 (mtp) cc_final: 0.7445 (mtp) REVERT: G 207 PRO cc_start: 0.8730 (Cg_exo) cc_final: 0.8496 (Cg_endo) REVERT: G 223 THR cc_start: 0.9258 (OUTLIER) cc_final: 0.8863 (p) REVERT: G 237 ASP cc_start: 0.7671 (t0) cc_final: 0.7220 (t0) REVERT: G 248 ASN cc_start: 0.7761 (t0) cc_final: 0.7532 (t0) REVERT: G 259 ASP cc_start: 0.6739 (m-30) cc_final: 0.6451 (m-30) REVERT: G 312 LYS cc_start: 0.8560 (mmtt) cc_final: 0.8331 (mmtt) REVERT: G 319 MET cc_start: 0.7780 (mmm) cc_final: 0.7410 (mmm) REVERT: G 324 TYR cc_start: 0.7758 (m-80) cc_final: 0.7247 (m-80) REVERT: G 335 GLU cc_start: 0.7088 (tt0) cc_final: 0.6565 (tt0) REVERT: G 350 GLN cc_start: 0.7902 (mt0) cc_final: 0.7296 (mt0) REVERT: G 380 PHE cc_start: 0.7734 (p90) cc_final: 0.6900 (p90) REVERT: G 382 ARG cc_start: 0.6040 (mtp180) cc_final: 0.5544 (mtp180) REVERT: G 383 GLN cc_start: 0.7755 (mt0) cc_final: 0.7415 (mt0) REVERT: G 396 GLU cc_start: 0.7563 (tt0) cc_final: 0.7232 (tt0) REVERT: G 417 ASN cc_start: 0.8311 (t0) cc_final: 0.8098 (t0) REVERT: G 428 ASN cc_start: 0.8808 (m-40) cc_final: 0.8544 (m-40) REVERT: G 439 LYS cc_start: 0.8356 (mmtp) cc_final: 0.8078 (mmtp) REVERT: G 471 ASP cc_start: 0.7037 (t0) cc_final: 0.6655 (t0) REVERT: G 472 LYS cc_start: 0.8136 (ttpt) cc_final: 0.7812 (ttpt) REVERT: G 475 ASP cc_start: 0.8330 (t0) cc_final: 0.7624 (t0) REVERT: G 476 THR cc_start: 0.8548 (p) cc_final: 0.8280 (t) REVERT: G 499 PHE cc_start: 0.8353 (m-80) cc_final: 0.8040 (m-80) REVERT: G 530 LYS cc_start: 0.8144 (tmmt) cc_final: 0.7271 (ttmt) REVERT: G 532 LYS cc_start: 0.8263 (tttp) cc_final: 0.8043 (tttp) REVERT: G 539 LEU cc_start: 0.8789 (mm) cc_final: 0.8502 (mt) REVERT: G 569 MET cc_start: 0.7468 (tmm) cc_final: 0.7056 (tmm) REVERT: G 570 LYS cc_start: 0.8237 (ptpt) cc_final: 0.7809 (ptpt) REVERT: G 575 LYS cc_start: 0.7869 (mmtm) cc_final: 0.7620 (mmtm) REVERT: G 582 LYS cc_start: 0.8820 (pmtt) cc_final: 0.8249 (pmtt) REVERT: A 47 ASN cc_start: 0.8039 (OUTLIER) cc_final: 0.7724 (t0) REVERT: A 52 LYS cc_start: 0.8160 (ttmm) cc_final: 0.7563 (ttmm) REVERT: A 101 ILE cc_start: 0.8276 (mt) cc_final: 0.7994 (mt) REVERT: A 113 ASP cc_start: 0.6996 (t0) cc_final: 0.6768 (t0) REVERT: A 127 GLN cc_start: 0.8129 (tt0) cc_final: 0.7866 (tt0) REVERT: A 132 THR cc_start: 0.7732 (p) cc_final: 0.7525 (p) REVERT: A 144 GLU cc_start: 0.7048 (pm20) cc_final: 0.6471 (pm20) REVERT: A 147 ASN cc_start: 0.8514 (t0) cc_final: 0.8077 (t0) REVERT: A 150 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8110 (mp) REVERT: A 151 LYS cc_start: 0.8139 (mtmm) cc_final: 0.7699 (mtmm) REVERT: A 183 MET cc_start: 0.7649 (mmm) cc_final: 0.7340 (mmm) REVERT: A 193 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7235 (mm-30) REVERT: A 194 THR cc_start: 0.8687 (OUTLIER) cc_final: 0.8415 (p) REVERT: A 201 LYS cc_start: 0.8497 (mtpp) cc_final: 0.8146 (mtpp) REVERT: A 216 ARG cc_start: 0.7560 (tpt-90) cc_final: 0.7125 (tpt-90) REVERT: A 218 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8792 (tp) REVERT: A 234 HIS cc_start: 0.7876 (m170) cc_final: 0.7389 (m170) REVERT: A 244 TYR cc_start: 0.7655 (m-80) cc_final: 0.7356 (m-80) REVERT: A 247 GLU cc_start: 0.7548 (mp0) cc_final: 0.7242 (mp0) REVERT: A 256 ARG cc_start: 0.7988 (OUTLIER) cc_final: 0.7547 (tpp80) REVERT: A 260 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.7319 (tt0) REVERT: A 275 LEU cc_start: 0.8537 (mt) cc_final: 0.8276 (mp) REVERT: A 312 LYS cc_start: 0.8714 (mmmm) cc_final: 0.8262 (mmmm) REVERT: A 319 MET cc_start: 0.7718 (mtp) cc_final: 0.7187 (mtp) REVERT: A 335 GLU cc_start: 0.7133 (tt0) cc_final: 0.6686 (tt0) REVERT: A 342 TYR cc_start: 0.7294 (p90) cc_final: 0.7047 (p90) REVERT: A 345 PHE cc_start: 0.8166 (m-80) cc_final: 0.7596 (m-80) REVERT: A 346 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6092 (mt-10) REVERT: A 350 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.8006 (mt0) REVERT: A 353 PHE cc_start: 0.8320 (p90) cc_final: 0.7914 (p90) REVERT: A 396 GLU cc_start: 0.7784 (tt0) cc_final: 0.7456 (tt0) REVERT: A 399 THR cc_start: 0.8901 (OUTLIER) cc_final: 0.8613 (p) REVERT: A 400 TYR cc_start: 0.8326 (t80) cc_final: 0.8029 (t80) REVERT: A 403 HIS cc_start: 0.8217 (m-70) cc_final: 0.7594 (m-70) REVERT: A 404 GLN cc_start: 0.7741 (pt0) cc_final: 0.7282 (tt0) REVERT: A 448 PHE cc_start: 0.8228 (t80) cc_final: 0.7833 (t80) REVERT: A 473 GLU cc_start: 0.7266 (mm-30) cc_final: 0.6604 (mm-30) REVERT: A 511 ASP cc_start: 0.7407 (m-30) cc_final: 0.7089 (m-30) REVERT: A 519 SER cc_start: 0.8717 (t) cc_final: 0.8288 (p) REVERT: A 520 ARG cc_start: 0.7794 (mpp80) cc_final: 0.7295 (mpp80) REVERT: A 524 TYR cc_start: 0.8383 (p90) cc_final: 0.7640 (p90) REVERT: A 538 LYS cc_start: 0.8423 (ttmm) cc_final: 0.7963 (ttmm) REVERT: E 48 GLN cc_start: 0.8089 (mt0) cc_final: 0.7653 (mm-40) REVERT: E 52 LYS cc_start: 0.8473 (ttmm) cc_final: 0.8200 (ttmm) REVERT: E 100 ASP cc_start: 0.6808 (t0) cc_final: 0.6134 (t0) REVERT: E 131 ASN cc_start: 0.7935 (m-40) cc_final: 0.7480 (m-40) REVERT: E 142 GLU cc_start: 0.7504 (pt0) cc_final: 0.7132 (pt0) REVERT: E 178 ASP cc_start: 0.6722 (t0) cc_final: 0.6234 (t0) REVERT: E 193 GLU cc_start: 0.7245 (mt-10) cc_final: 0.6474 (mp0) REVERT: E 198 TYR cc_start: 0.8291 (m-80) cc_final: 0.7958 (m-80) REVERT: E 201 LYS cc_start: 0.8631 (mtpp) cc_final: 0.8354 (mtpp) REVERT: E 209 ARG cc_start: 0.8534 (pmt170) cc_final: 0.7445 (ptt180) REVERT: E 211 TYR cc_start: 0.6180 (m-80) cc_final: 0.4780 (m-10) REVERT: E 213 GLN cc_start: 0.8344 (tm-30) cc_final: 0.8013 (tm-30) REVERT: E 214 TRP cc_start: 0.8579 (p90) cc_final: 0.7931 (p90) REVERT: E 256 ARG cc_start: 0.8494 (mmm-85) cc_final: 0.7917 (mmm-85) REVERT: E 259 ASP cc_start: 0.7104 (m-30) cc_final: 0.6742 (m-30) REVERT: E 314 ARG cc_start: 0.5784 (mtp180) cc_final: 0.2568 (tpt90) REVERT: E 346 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7031 (mp0) REVERT: E 386 GLN cc_start: 0.7751 (tt0) cc_final: 0.7456 (tt0) REVERT: E 389 THR cc_start: 0.8392 (p) cc_final: 0.7961 (t) REVERT: E 411 GLU cc_start: 0.7837 (mp0) cc_final: 0.7203 (mp0) REVERT: E 413 ASP cc_start: 0.5141 (t0) cc_final: 0.4570 (t0) REVERT: E 451 TYR cc_start: 0.3683 (OUTLIER) cc_final: 0.0969 (t80) REVERT: E 473 GLU cc_start: 0.7405 (mm-30) cc_final: 0.6904 (mm-30) REVERT: E 501 LYS cc_start: 0.8295 (tttt) cc_final: 0.7991 (ttpp) REVERT: E 524 TYR cc_start: 0.8347 (p90) cc_final: 0.7329 (p90) REVERT: E 546 ASN cc_start: 0.8401 (p0) cc_final: 0.8140 (p0) REVERT: E 575 LYS cc_start: 0.8341 (mmtm) cc_final: 0.8053 (mmtm) REVERT: E 581 ARG cc_start: 0.8522 (ttp80) cc_final: 0.8065 (ptp90) REVERT: E 582 LYS cc_start: 0.3551 (tttt) cc_final: 0.2538 (tttt) REVERT: F 52 LYS cc_start: 0.8566 (ttpp) cc_final: 0.7995 (ttpp) REVERT: F 54 LEU cc_start: 0.8481 (mm) cc_final: 0.8198 (mt) REVERT: F 73 MET cc_start: 0.8003 (tmm) cc_final: 0.7285 (tmm) REVERT: F 80 ARG cc_start: 0.5846 (mmt180) cc_final: 0.5575 (mmt180) REVERT: F 95 ASN cc_start: 0.7464 (m-40) cc_final: 0.7190 (m-40) REVERT: F 127 GLN cc_start: 0.8159 (tp40) cc_final: 0.7672 (tp-100) REVERT: F 145 ILE cc_start: 0.8829 (mt) cc_final: 0.8480 (mt) REVERT: F 147 ASN cc_start: 0.8300 (m-40) cc_final: 0.8007 (m-40) REVERT: F 166 ASN cc_start: 0.8475 (t0) cc_final: 0.8252 (t0) REVERT: F 186 THR cc_start: 0.8416 (p) cc_final: 0.8171 (p) REVERT: F 201 LYS cc_start: 0.8250 (mtpt) cc_final: 0.7995 (mtpt) REVERT: F 213 GLN cc_start: 0.8312 (tm-30) cc_final: 0.7588 (tm-30) REVERT: F 230 THR cc_start: 0.8451 (OUTLIER) cc_final: 0.8000 (p) REVERT: F 236 THR cc_start: 0.8669 (p) cc_final: 0.8075 (m) REVERT: F 237 ASP cc_start: 0.7261 (t0) cc_final: 0.6939 (t0) REVERT: F 247 GLU cc_start: 0.7813 (mp0) cc_final: 0.7494 (mp0) REVERT: F 254 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.8159 (mm) REVERT: F 271 LYS cc_start: 0.8164 (mtpp) cc_final: 0.7937 (mtpp) REVERT: F 281 THR cc_start: 0.8628 (p) cc_final: 0.7892 (t) REVERT: F 312 LYS cc_start: 0.8511 (mttt) cc_final: 0.8145 (mttt) REVERT: F 350 GLN cc_start: 0.8095 (mt0) cc_final: 0.7350 (mt0) REVERT: F 380 PHE cc_start: 0.7924 (p90) cc_final: 0.7621 (p90) REVERT: F 386 GLN cc_start: 0.7582 (tt0) cc_final: 0.7356 (tt0) REVERT: F 396 GLU cc_start: 0.7480 (tt0) cc_final: 0.7255 (tt0) REVERT: F 404 GLN cc_start: 0.7761 (pp30) cc_final: 0.7330 (pp30) REVERT: F 409 TYR cc_start: 0.7896 (t80) cc_final: 0.7583 (t80) REVERT: F 411 GLU cc_start: 0.7906 (mp0) cc_final: 0.7201 (mp0) REVERT: F 413 ASP cc_start: 0.7051 (m-30) cc_final: 0.6549 (m-30) REVERT: F 420 PHE cc_start: 0.8676 (t80) cc_final: 0.8474 (t80) REVERT: F 428 ASN cc_start: 0.8129 (m110) cc_final: 0.7900 (m110) REVERT: F 433 THR cc_start: 0.8135 (p) cc_final: 0.7890 (m) REVERT: F 448 PHE cc_start: 0.7961 (t80) cc_final: 0.7339 (t80) REVERT: F 470 TRP cc_start: 0.8151 (p90) cc_final: 0.7545 (p90) REVERT: F 471 ASP cc_start: 0.7030 (OUTLIER) cc_final: 0.6572 (m-30) REVERT: F 501 LYS cc_start: 0.8301 (ttpt) cc_final: 0.7582 (ttpp) REVERT: F 528 TRP cc_start: 0.8332 (m100) cc_final: 0.7966 (m100) REVERT: F 536 LYS cc_start: 0.7904 (mtpp) cc_final: 0.7455 (mtpp) REVERT: F 538 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.7873 (ttpp) REVERT: F 550 GLN cc_start: 0.7807 (mm-40) cc_final: 0.7299 (mm-40) REVERT: F 554 ASN cc_start: 0.7931 (p0) cc_final: 0.7578 (p0) REVERT: F 562 VAL cc_start: 0.8601 (m) cc_final: 0.8337 (p) REVERT: F 582 LYS cc_start: 0.8655 (ptmt) cc_final: 0.8327 (ptmt) REVERT: C 48 GLN cc_start: 0.8186 (mt0) cc_final: 0.7636 (mt0) REVERT: C 50 GLU cc_start: 0.7641 (mt-10) cc_final: 0.7224 (mt-10) REVERT: C 60 GLU cc_start: 0.7414 (tt0) cc_final: 0.6776 (tt0) REVERT: C 75 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7419 (mt-10) REVERT: C 95 ASN cc_start: 0.8126 (m-40) cc_final: 0.7385 (m-40) REVERT: C 112 VAL cc_start: 0.8689 (OUTLIER) cc_final: 0.8425 (m) REVERT: C 141 PHE cc_start: 0.8497 (t80) cc_final: 0.8240 (t80) REVERT: C 142 GLU cc_start: 0.7291 (OUTLIER) cc_final: 0.6683 (mp0) REVERT: C 143 GLN cc_start: 0.7848 (mt0) cc_final: 0.7460 (mt0) REVERT: C 144 GLU cc_start: 0.7490 (mt-10) cc_final: 0.6905 (mt-10) REVERT: C 151 LYS cc_start: 0.8281 (mttm) cc_final: 0.7950 (mttm) REVERT: C 174 MET cc_start: 0.7340 (mtp) cc_final: 0.6962 (mtp) REVERT: C 183 MET cc_start: 0.7635 (mmm) cc_final: 0.7293 (mmm) REVERT: C 185 PHE cc_start: 0.8096 (t80) cc_final: 0.7741 (t80) REVERT: C 190 MET cc_start: 0.7738 (tpp) cc_final: 0.7039 (tpp) REVERT: C 201 LYS cc_start: 0.8590 (mtpt) cc_final: 0.8341 (mtpt) REVERT: C 215 ASP cc_start: 0.6924 (m-30) cc_final: 0.6652 (m-30) REVERT: C 218 LEU cc_start: 0.8334 (tp) cc_final: 0.8002 (tp) REVERT: C 242 GLN cc_start: 0.7955 (mt0) cc_final: 0.7670 (mt0) REVERT: C 267 PHE cc_start: 0.8513 (m-80) cc_final: 0.8199 (m-80) REVERT: C 349 THR cc_start: 0.8345 (p) cc_final: 0.7932 (t) REVERT: C 350 GLN cc_start: 0.7970 (mt0) cc_final: 0.7767 (tt0) REVERT: C 380 PHE cc_start: 0.8149 (p90) cc_final: 0.7010 (p90) REVERT: C 393 GLU cc_start: 0.7228 (pt0) cc_final: 0.6965 (pt0) REVERT: C 469 ILE cc_start: 0.8199 (mt) cc_final: 0.7934 (mp) REVERT: C 488 PHE cc_start: 0.8247 (m-80) cc_final: 0.7785 (m-80) REVERT: C 501 LYS cc_start: 0.8854 (ttpt) cc_final: 0.8464 (ttpt) REVERT: C 558 GLN cc_start: 0.8278 (pt0) cc_final: 0.7954 (pm20) REVERT: C 565 ASN cc_start: 0.8286 (p0) cc_final: 0.7933 (p0) REVERT: C 569 MET cc_start: 0.7062 (mmm) cc_final: 0.6803 (tmm) REVERT: C 570 LYS cc_start: 0.8132 (ptpt) cc_final: 0.7325 (ptpt) REVERT: D 52 LYS cc_start: 0.8667 (ttmm) cc_final: 0.8430 (ttmm) REVERT: D 75 GLU cc_start: 0.7452 (mt-10) cc_final: 0.7103 (mt-10) REVERT: D 89 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.8301 (ttmt) REVERT: D 126 TRP cc_start: 0.8703 (t-100) cc_final: 0.8262 (t-100) REVERT: D 129 ILE cc_start: 0.8626 (mt) cc_final: 0.8214 (mt) REVERT: D 130 VAL cc_start: 0.8752 (t) cc_final: 0.8531 (m) REVERT: D 133 MET cc_start: 0.7162 (mmt) cc_final: 0.6929 (mmt) REVERT: D 142 GLU cc_start: 0.7786 (pt0) cc_final: 0.7359 (pt0) REVERT: D 144 GLU cc_start: 0.7236 (pm20) cc_final: 0.6545 (pm20) REVERT: D 163 LYS cc_start: 0.8141 (mttt) cc_final: 0.7833 (mttt) REVERT: D 166 ASN cc_start: 0.7687 (m-40) cc_final: 0.7479 (m-40) REVERT: D 180 ASN cc_start: 0.7515 (t0) cc_final: 0.7270 (t0) REVERT: D 193 GLU cc_start: 0.6985 (tp30) cc_final: 0.6164 (tp30) REVERT: D 209 ARG cc_start: 0.5881 (ptt180) cc_final: 0.3926 (ppt170) REVERT: D 210 TYR cc_start: 0.8211 (p90) cc_final: 0.7937 (p90) REVERT: D 211 TYR cc_start: 0.8630 (m-10) cc_final: 0.8393 (m-80) REVERT: D 241 VAL cc_start: 0.8075 (t) cc_final: 0.7812 (p) REVERT: D 242 GLN cc_start: 0.8061 (tt0) cc_final: 0.7492 (tt0) REVERT: D 269 ASP cc_start: 0.7139 (p0) cc_final: 0.6718 (p0) REVERT: D 271 LYS cc_start: 0.8278 (mtpp) cc_final: 0.8020 (mtpp) REVERT: D 278 THR cc_start: 0.8171 (p) cc_final: 0.7963 (p) REVERT: D 350 GLN cc_start: 0.7813 (mt0) cc_final: 0.7483 (mt0) REVERT: D 354 LYS cc_start: 0.8439 (tptm) cc_final: 0.8063 (tptm) REVERT: D 396 GLU cc_start: 0.7664 (tt0) cc_final: 0.7150 (tt0) REVERT: D 472 LYS cc_start: 0.7711 (ttmm) cc_final: 0.7445 (ttmm) REVERT: D 520 ARG cc_start: 0.8554 (mpp80) cc_final: 0.8141 (mpp80) REVERT: D 535 PHE cc_start: 0.8438 (m-80) cc_final: 0.8193 (m-80) REVERT: D 536 LYS cc_start: 0.8055 (ttpp) cc_final: 0.7688 (ttpp) REVERT: D 550 GLN cc_start: 0.7599 (mm-40) cc_final: 0.7273 (mm-40) REVERT: D 565 ASN cc_start: 0.7966 (p0) cc_final: 0.7582 (p0) REVERT: D 569 MET cc_start: 0.7055 (mmm) cc_final: 0.6685 (mmm) REVERT: D 570 LYS cc_start: 0.8309 (ptpt) cc_final: 0.7848 (ptpt) REVERT: D 575 LYS cc_start: 0.8180 (mmtm) cc_final: 0.7861 (mmtm) REVERT: I 89 LYS cc_start: 0.8466 (tppt) cc_final: 0.8062 (tppt) REVERT: I 115 ASN cc_start: 0.8271 (t0) cc_final: 0.7924 (t0) REVERT: I 126 TRP cc_start: 0.8534 (t-100) cc_final: 0.8213 (t-100) REVERT: I 135 GLU cc_start: 0.7054 (mp0) cc_final: 0.6786 (mp0) REVERT: I 144 GLU cc_start: 0.7887 (pt0) cc_final: 0.7574 (pt0) REVERT: I 146 PHE cc_start: 0.8361 (p90) cc_final: 0.8058 (p90) REVERT: I 165 TYR cc_start: 0.8457 (m-80) cc_final: 0.8174 (m-10) REVERT: I 177 LEU cc_start: 0.8395 (tp) cc_final: 0.8016 (tp) REVERT: I 185 PHE cc_start: 0.8115 (t80) cc_final: 0.7658 (t80) REVERT: I 190 MET cc_start: 0.7053 (mmp) cc_final: 0.6782 (mmt) REVERT: I 198 TYR cc_start: 0.7879 (m-80) cc_final: 0.7608 (m-80) REVERT: I 201 LYS cc_start: 0.8671 (mtpt) cc_final: 0.8406 (mtpt) REVERT: I 209 ARG cc_start: 0.3195 (mtt180) cc_final: 0.2397 (ptp-170) REVERT: I 283 ARG cc_start: 0.7830 (tpp80) cc_final: 0.7512 (ttp80) REVERT: I 285 LEU cc_start: 0.8280 (mt) cc_final: 0.8021 (mt) REVERT: I 308 VAL cc_start: 0.8779 (t) cc_final: 0.8498 (p) REVERT: I 310 GLN cc_start: 0.8136 (mt0) cc_final: 0.7669 (mt0) REVERT: I 319 MET cc_start: 0.7087 (mtp) cc_final: 0.6789 (mtp) REVERT: I 327 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7157 (mm-30) REVERT: I 338 TYR cc_start: 0.8408 (p90) cc_final: 0.8181 (p90) REVERT: I 377 ARG cc_start: 0.8436 (ttt90) cc_final: 0.7958 (ttt90) REVERT: I 380 PHE cc_start: 0.7387 (p90) cc_final: 0.6267 (p90) REVERT: I 396 GLU cc_start: 0.7363 (tt0) cc_final: 0.6904 (tt0) REVERT: I 404 GLN cc_start: 0.7841 (pp30) cc_final: 0.7546 (pp30) REVERT: I 414 TRP cc_start: 0.8284 (p-90) cc_final: 0.6654 (p-90) REVERT: I 415 ILE cc_start: 0.8461 (mt) cc_final: 0.7554 (mt) REVERT: I 427 ASP cc_start: 0.8022 (t0) cc_final: 0.7631 (t0) REVERT: I 434 ASP cc_start: 0.7936 (m-30) cc_final: 0.7482 (m-30) REVERT: I 436 ILE cc_start: 0.8543 (mm) cc_final: 0.8341 (mm) REVERT: I 451 TYR cc_start: 0.8468 (t80) cc_final: 0.7981 (t80) REVERT: I 472 LYS cc_start: 0.8295 (tttt) cc_final: 0.7877 (tttm) REVERT: I 501 LYS cc_start: 0.7998 (OUTLIER) cc_final: 0.7753 (ttpp) REVERT: I 524 TYR cc_start: 0.7766 (p90) cc_final: 0.7454 (p90) REVERT: I 532 LYS cc_start: 0.8011 (ttmm) cc_final: 0.7573 (ttmm) REVERT: I 538 LYS cc_start: 0.8312 (tttp) cc_final: 0.7826 (tttp) REVERT: I 549 GLN cc_start: 0.7908 (tt0) cc_final: 0.6655 (tt0) REVERT: I 554 ASN cc_start: 0.7844 (p0) cc_final: 0.7553 (p0) REVERT: I 560 ASN cc_start: 0.8178 (m-40) cc_final: 0.7418 (m110) REVERT: I 572 VAL cc_start: 0.8867 (m) cc_final: 0.8627 (p) REVERT: I 575 LYS cc_start: 0.8526 (mmtm) cc_final: 0.8026 (mmtm) REVERT: I 582 LYS cc_start: 0.8399 (pttm) cc_final: 0.8111 (pttm) REVERT: B 52 LYS cc_start: 0.8364 (ttmm) cc_final: 0.8001 (ttmm) REVERT: B 62 THR cc_start: 0.8432 (m) cc_final: 0.7772 (p) REVERT: B 77 GLU cc_start: 0.6827 (mp0) cc_final: 0.6561 (mp0) REVERT: B 92 VAL cc_start: 0.8473 (t) cc_final: 0.8173 (p) REVERT: B 113 ASP cc_start: 0.7516 (t0) cc_final: 0.7052 (t0) REVERT: B 125 ASP cc_start: 0.7619 (m-30) cc_final: 0.7133 (m-30) REVERT: B 132 THR cc_start: 0.8016 (OUTLIER) cc_final: 0.7789 (m) REVERT: B 142 GLU cc_start: 0.7835 (pt0) cc_final: 0.7446 (pt0) REVERT: B 144 GLU cc_start: 0.7467 (pm20) cc_final: 0.7051 (pm20) REVERT: B 145 ILE cc_start: 0.8896 (mm) cc_final: 0.8582 (mm) REVERT: B 163 LYS cc_start: 0.8753 (mttt) cc_final: 0.8532 (mmtm) REVERT: B 178 ASP cc_start: 0.6261 (t0) cc_final: 0.5824 (t0) REVERT: B 193 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7327 (mt-10) REVERT: B 201 LYS cc_start: 0.8532 (mtpt) cc_final: 0.8155 (mtpt) REVERT: B 210 TYR cc_start: 0.8311 (p90) cc_final: 0.7790 (p90) REVERT: B 213 GLN cc_start: 0.7966 (tp40) cc_final: 0.7668 (tp40) REVERT: B 215 ASP cc_start: 0.7091 (m-30) cc_final: 0.6529 (m-30) REVERT: B 237 ASP cc_start: 0.8592 (t0) cc_final: 0.8224 (t0) REVERT: B 239 ASP cc_start: 0.7601 (m-30) cc_final: 0.7116 (m-30) REVERT: B 247 GLU cc_start: 0.7450 (mp0) cc_final: 0.7015 (mp0) REVERT: B 274 ARG cc_start: 0.8074 (mtt-85) cc_final: 0.7374 (mtt-85) REVERT: B 353 PHE cc_start: 0.7933 (p90) cc_final: 0.7576 (p90) REVERT: B 377 ARG cc_start: 0.8546 (tpt170) cc_final: 0.7971 (tpt-90) REVERT: B 380 PHE cc_start: 0.8249 (p90) cc_final: 0.7479 (p90) REVERT: B 382 ARG cc_start: 0.7592 (mpt-90) cc_final: 0.7186 (mtt-85) REVERT: B 387 LYS cc_start: 0.8498 (ttpt) cc_final: 0.7930 (ttmm) REVERT: B 397 ARG cc_start: 0.8551 (ptp90) cc_final: 0.8113 (ptp-110) REVERT: B 408 ARG cc_start: 0.7820 (mmm-85) cc_final: 0.5659 (tpt90) REVERT: B 411 GLU cc_start: 0.7802 (mp0) cc_final: 0.7339 (mp0) REVERT: B 439 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8166 (mttt) REVERT: B 468 GLN cc_start: 0.7517 (mm110) cc_final: 0.7261 (mm-40) REVERT: B 479 LYS cc_start: 0.8646 (mttm) cc_final: 0.8396 (mttm) REVERT: B 481 ARG cc_start: 0.8634 (mmm-85) cc_final: 0.8330 (mmm-85) REVERT: B 510 TYR cc_start: 0.8053 (t80) cc_final: 0.7488 (t80) REVERT: B 523 THR cc_start: 0.8738 (OUTLIER) cc_final: 0.8364 (p) REVERT: B 530 LYS cc_start: 0.8635 (ptmt) cc_final: 0.7759 (ptmt) REVERT: B 555 VAL cc_start: 0.8707 (m) cc_final: 0.8442 (p) REVERT: B 570 LYS cc_start: 0.7995 (ptpt) cc_final: 0.7448 (ptpt) REVERT: B 576 SER cc_start: 0.7831 (t) cc_final: 0.7602 (t) outliers start: 145 outliers final: 115 residues processed: 1717 average time/residue: 0.2260 time to fit residues: 612.3343 Evaluate side-chains 1786 residues out of total 3488 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 138 poor density : 1648 time to evaluate : 1.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 75 GLU Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain G residue 112 VAL 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 223 THR Chi-restraints excluded: chain G residue 228 THR Chi-restraints excluded: chain G residue 250 VAL Chi-restraints excluded: chain G residue 260 GLU Chi-restraints excluded: chain G residue 317 THR Chi-restraints excluded: chain G residue 354 LYS Chi-restraints excluded: chain G residue 418 ILE Chi-restraints excluded: chain G residue 445 THR Chi-restraints excluded: chain G residue 479 LYS Chi-restraints excluded: chain G residue 489 VAL 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 82 VAL Chi-restraints excluded: chain A residue 98 LEU 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 218 LEU Chi-restraints excluded: chain A residue 256 ARG 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 350 GLN Chi-restraints excluded: chain A residue 354 LYS Chi-restraints excluded: chain A residue 399 THR Chi-restraints excluded: chain A residue 476 THR Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 582 LYS 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 230 THR Chi-restraints excluded: chain E residue 232 ILE Chi-restraints excluded: chain E residue 236 THR Chi-restraints excluded: chain E residue 244 TYR Chi-restraints excluded: chain E residue 297 SER Chi-restraints excluded: chain E residue 346 GLU Chi-restraints excluded: chain E residue 404 GLN Chi-restraints excluded: chain E residue 415 ILE Chi-restraints excluded: chain E residue 420 PHE Chi-restraints excluded: chain E residue 436 ILE Chi-restraints excluded: chain E residue 444 TYR Chi-restraints excluded: chain E residue 448 PHE Chi-restraints excluded: chain E residue 451 TYR Chi-restraints excluded: chain E residue 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 144 GLU Chi-restraints excluded: chain F residue 195 LEU Chi-restraints excluded: chain F residue 225 THR Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 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 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 523 THR Chi-restraints excluded: chain F residue 538 LYS Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 96 MET Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 112 VAL Chi-restraints excluded: chain C residue 142 GLU Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 250 VAL Chi-restraints excluded: chain C residue 383 GLN Chi-restraints excluded: chain C residue 399 THR 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 44 THR Chi-restraints excluded: chain D residue 62 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 143 GLN Chi-restraints excluded: chain D residue 172 SER Chi-restraints excluded: chain D residue 245 THR Chi-restraints excluded: chain D residue 248 ASN Chi-restraints excluded: chain D residue 250 VAL Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 339 SER Chi-restraints excluded: chain D residue 383 GLN 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 143 GLN Chi-restraints excluded: chain I residue 149 VAL Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 193 GLU 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 330 ILE Chi-restraints excluded: chain I residue 350 GLN Chi-restraints excluded: chain I residue 484 VAL Chi-restraints excluded: chain I residue 490 CYS Chi-restraints excluded: chain I residue 501 LYS Chi-restraints excluded: chain I residue 502 VAL Chi-restraints excluded: chain I residue 544 THR Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 89 LYS Chi-restraints excluded: chain B residue 98 LEU Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 148 VAL Chi-restraints excluded: chain B residue 153 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 285 LEU Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 466 ASN Chi-restraints excluded: chain B residue 490 CYS Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 565 ASN Chi-restraints excluded: chain B residue 583 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 414 random chunks: chunk 103 optimal weight: 7.9990 chunk 331 optimal weight: 4.9990 chunk 252 optimal weight: 9.9990 chunk 268 optimal weight: 1.9990 chunk 19 optimal weight: 10.0000 chunk 235 optimal weight: 10.0000 chunk 127 optimal weight: 10.0000 chunk 72 optimal weight: 3.9990 chunk 293 optimal weight: 10.0000 chunk 358 optimal weight: 40.0000 chunk 59 optimal weight: 2.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 104 GLN G 403 HIS ** G 426 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN ** E 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 296 GLN E 483 HIS F 47 ASN ** F 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 ASN C 137 HIS D 180 ASN ** D 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 GLN I 350 GLN ** B 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 ASN B 234 HIS ** B 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 282 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.121256 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.102992 restraints weight = 55741.496| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.107123 restraints weight = 24901.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.109790 restraints weight = 13869.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.111537 restraints weight = 8849.889| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.112721 restraints weight = 6246.246| |-----------------------------------------------------------------------------| r_work (final): 0.3335 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7315 moved from start: 0.3565 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.073 33708 Z= 0.271 Angle : 0.675 19.950 46109 Z= 0.342 Chirality : 0.048 0.416 5018 Planarity : 0.005 0.070 6057 Dihedral : 5.652 55.100 4479 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 9.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 4.47 % Allowed : 25.86 % Favored : 69.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.78 % Cis-general : 0.00 % Twisted Proline : 2.43 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.00 (0.13), residues: 3911 helix: -0.19 (0.41), residues: 130 sheet: -0.56 (0.16), residues: 960 loop : -0.74 (0.11), residues: 2821 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 313 TYR 0.039 0.002 TYR I 464 PHE 0.032 0.002 PHE D 353 TRP 0.045 0.002 TRP E 279 HIS 0.007 0.001 HIS C 234 Details of bonding type rmsd covalent geometry : bond 0.00569 (33700) covalent geometry : angle 0.67254 (46093) SS BOND : bond 0.00580 ( 8) SS BOND : angle 3.42657 ( 16) hydrogen bonds : bond 0.03651 ( 376) hydrogen bonds : angle 5.80819 ( 699) =============================================================================== Job complete usr+sys time: 9378.96 seconds wall clock time: 161 minutes 14.15 seconds (9674.15 seconds total)