Starting phenix.real_space_refine on Thu Jul 24 16:10:51 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.cif Found real_map, /net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.map" model { file = "/net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6w8p_21577/07_2025/6w8p_21577.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.009 sd= 0.067 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians K 3 8.98 5 S 41 5.16 5 C 4309 2.51 5 N 1051 2.21 5 O 1105 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 58 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 6509 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 3216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3216 Classifications: {'peptide': 418} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 19, 'TRANS': 398} Chain breaks: 1 Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'ARG:plan': 5, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "B" Number of atoms: 3290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 426, 3290 Classifications: {'peptide': 426} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 19, 'TRANS': 406} Chain breaks: 1 Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Planarities with less than four sites: {'ARG:plan': 5, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' K': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' K': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.42, per 1000 atoms: 0.68 Number of scatterers: 6509 At special positions: 0 Unit cell: (98.175, 97.35, 80.85, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) K 3 19.00 S 41 16.00 O 1105 8.00 N 1051 7.00 C 4309 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 144 " - pdb=" SG CYS A 196 " distance=2.03 Simple disulfide: pdb=" SG CYS B 144 " - pdb=" SG CYS B 196 " distance=2.04 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: 1.89 Conformation dependent library (CDL) restraints added in 1.0 seconds 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1612 Finding SS restraints... Secondary structure from input PDB file: 43 helices and 0 sheets defined 81.8% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.59 Creating SS restraints... Processing helix chain 'A' and resid 34 through 48 removed outlier: 3.841A pdb=" N SER A 38 " --> pdb=" O GLN A 34 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N PHE A 39 " --> pdb=" O ARG A 35 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU A 44 " --> pdb=" O SER A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 51 No H-bonds generated for 'chain 'A' and resid 49 through 51' Processing helix chain 'A' and resid 52 through 58 removed outlier: 3.524A pdb=" N THR A 56 " --> pdb=" O ILE A 52 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 101 removed outlier: 4.030A pdb=" N ILE A 87 " --> pdb=" O MET A 83 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N VAL A 90 " --> pdb=" O LEU A 86 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ALA A 91 " --> pdb=" O ILE A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 106 through 121 Processing helix chain 'A' and resid 122 through 133 Processing helix chain 'A' and resid 136 through 163 removed outlier: 4.269A pdb=" N ILE A 140 " --> pdb=" O VAL A 136 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE A 150 " --> pdb=" O CYS A 146 " (cutoff:3.500A) Processing helix chain 'A' and resid 164 through 169 removed outlier: 3.601A pdb=" N SER A 169 " --> pdb=" O PRO A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 171 through 176 Processing helix chain 'A' and resid 180 through 202 removed outlier: 4.007A pdb=" N HIS A 184 " --> pdb=" O LEU A 180 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLY A 192 " --> pdb=" O ILE A 188 " (cutoff:3.500A) Proline residue: A 193 - end of helix Processing helix chain 'A' and resid 211 through 224 removed outlier: 3.663A pdb=" N VAL A 215 " --> pdb=" O TYR A 211 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N VAL A 217 " --> pdb=" O LEU A 213 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ILE A 218 " --> pdb=" O MET A 214 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LEU A 219 " --> pdb=" O VAL A 215 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU A 220 " --> pdb=" O THR A 216 " (cutoff:3.500A) Proline residue: A 221 - end of helix removed outlier: 3.854A pdb=" N SER A 224 " --> pdb=" O LEU A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 257 through 274 Processing helix chain 'A' and resid 276 through 284 removed outlier: 4.561A pdb=" N GLU A 282 " --> pdb=" O LEU A 278 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN A 284 " --> pdb=" O ILE A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 287 through 296 removed outlier: 5.681A pdb=" N ARG A 294 " --> pdb=" O VAL A 291 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE A 295 " --> pdb=" O LYS A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 304 removed outlier: 3.839A pdb=" N ALA A 302 " --> pdb=" O SER A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 306 through 332 Processing helix chain 'A' and resid 338 through 363 removed outlier: 3.657A pdb=" N LEU A 347 " --> pdb=" O LEU A 343 " (cutoff:3.500A) Proline residue: A 356 - end of helix removed outlier: 3.537A pdb=" N SER A 363 " --> pdb=" O TYR A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 373 through 396 removed outlier: 3.848A pdb=" N ARG A 377 " --> pdb=" O LEU A 373 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE A 383 " --> pdb=" O SER A 379 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLN A 390 " --> pdb=" O ALA A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 415 through 435 removed outlier: 4.833A pdb=" N TYR A 426 " --> pdb=" O LYS A 422 " (cutoff:3.500A) Proline residue: A 427 - end of helix Processing helix chain 'A' and resid 436 through 439 Processing helix chain 'A' and resid 443 through 470 removed outlier: 4.396A pdb=" N ILE A 447 " --> pdb=" O PHE A 443 " (cutoff:3.500A) Proline residue: A 456 - end of helix removed outlier: 4.891A pdb=" N LEU A 460 " --> pdb=" O PRO A 456 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N LEU A 461 " --> pdb=" O CYS A 457 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N VAL A 466 " --> pdb=" O LEU A 462 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 50 removed outlier: 3.903A pdb=" N ILE B 46 " --> pdb=" O ALA B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 52 through 57 removed outlier: 3.550A pdb=" N THR B 56 " --> pdb=" O ILE B 52 " (cutoff:3.500A) Processing helix chain 'B' and resid 66 through 102 Processing helix chain 'B' and resid 106 through 122 Processing helix chain 'B' and resid 122 through 132 removed outlier: 3.651A pdb=" N THR B 126 " --> pdb=" O PHE B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 163 removed outlier: 4.366A pdb=" N ILE B 140 " --> pdb=" O VAL B 136 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE B 150 " --> pdb=" O CYS B 146 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N VAL B 152 " --> pdb=" O ILE B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 169 Processing helix chain 'B' and resid 171 through 176 Processing helix chain 'B' and resid 180 through 206 removed outlier: 3.704A pdb=" N GLY B 187 " --> pdb=" O ARG B 183 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N GLY B 192 " --> pdb=" O ILE B 188 " (cutoff:3.500A) Proline residue: B 193 - end of helix removed outlier: 3.724A pdb=" N LEU B 204 " --> pdb=" O ALA B 200 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N PHE B 206 " --> pdb=" O PHE B 202 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 228 Proline residue: B 221 - end of helix removed outlier: 5.811A pdb=" N LYS B 225 " --> pdb=" O PRO B 221 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N VAL B 226 " --> pdb=" O TYR B 222 " (cutoff:3.500A) Processing helix chain 'B' and resid 257 through 283 removed outlier: 4.423A pdb=" N ILE B 277 " --> pdb=" O ALA B 273 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP B 279 " --> pdb=" O LEU B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 296 removed outlier: 6.067A pdb=" N ARG B 294 " --> pdb=" O VAL B 291 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE B 295 " --> pdb=" O LYS B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 299 through 304 Processing helix chain 'B' and resid 306 through 332 removed outlier: 3.827A pdb=" N ALA B 318 " --> pdb=" O PHE B 314 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 363 removed outlier: 3.608A pdb=" N LEU B 347 " --> pdb=" O LEU B 343 " (cutoff:3.500A) Proline residue: B 356 - end of helix removed outlier: 3.558A pdb=" N SER B 363 " --> pdb=" O TYR B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 373 through 395 removed outlier: 4.075A pdb=" N ARG B 377 " --> pdb=" O LEU B 373 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ILE B 383 " --> pdb=" O SER B 379 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLN B 390 " --> pdb=" O ALA B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 396 through 398 No H-bonds generated for 'chain 'B' and resid 396 through 398' Processing helix chain 'B' and resid 399 through 403 removed outlier: 4.529A pdb=" N ALA B 402 " --> pdb=" O LEU B 399 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 435 removed outlier: 5.144A pdb=" N TYR B 426 " --> pdb=" O LYS B 422 " (cutoff:3.500A) Proline residue: B 427 - end of helix Processing helix chain 'B' and resid 436 through 439 Processing helix chain 'B' and resid 443 through 455 removed outlier: 4.313A pdb=" N ILE B 447 " --> pdb=" O PHE B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 458 through 470 removed outlier: 3.626A pdb=" N LEU B 464 " --> pdb=" O LEU B 460 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL B 466 " --> pdb=" O LEU B 462 " (cutoff:3.500A) 438 hydrogen bonds defined for protein. 1275 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: 1.79 Time building geometry restraints manager: 2.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 1995 1.35 - 1.46: 1633 1.46 - 1.58: 2978 1.58 - 1.70: 0 1.70 - 1.82: 63 Bond restraints: 6669 Sorted by residual: bond pdb=" CA PHE A 99 " pdb=" C PHE A 99 " ideal model delta sigma weight residual 1.522 1.495 0.027 1.37e-02 5.33e+03 3.97e+00 bond pdb=" N LEU A 460 " pdb=" CA LEU A 460 " ideal model delta sigma weight residual 1.459 1.480 -0.021 1.25e-02 6.40e+03 2.87e+00 bond pdb=" CA SER A 379 " pdb=" C SER A 379 " ideal model delta sigma weight residual 1.522 1.499 0.023 1.38e-02 5.25e+03 2.78e+00 bond pdb=" N PRO A 208 " pdb=" CA PRO A 208 " ideal model delta sigma weight residual 1.469 1.480 -0.011 7.40e-03 1.83e+04 2.14e+00 bond pdb=" C VAL B 272 " pdb=" O VAL B 272 " ideal model delta sigma weight residual 1.236 1.252 -0.016 1.10e-02 8.26e+03 2.09e+00 ... (remaining 6664 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.68: 8751 1.68 - 3.36: 272 3.36 - 5.03: 65 5.03 - 6.71: 13 6.71 - 8.39: 5 Bond angle restraints: 9106 Sorted by residual: angle pdb=" N ILE A 87 " pdb=" CA ILE A 87 " pdb=" C ILE A 87 " ideal model delta sigma weight residual 113.71 108.21 5.50 9.50e-01 1.11e+00 3.36e+01 angle pdb=" N ILE A 60 " pdb=" CA ILE A 60 " pdb=" C ILE A 60 " ideal model delta sigma weight residual 111.77 107.25 4.52 1.04e+00 9.25e-01 1.89e+01 angle pdb=" N SER A 408 " pdb=" CA SER A 408 " pdb=" C SER A 408 " ideal model delta sigma weight residual 114.39 108.96 5.43 1.45e+00 4.76e-01 1.40e+01 angle pdb=" N LEU B 355 " pdb=" CA LEU B 355 " pdb=" C LEU B 355 " ideal model delta sigma weight residual 109.81 117.71 -7.90 2.21e+00 2.05e-01 1.28e+01 angle pdb=" N ILE B 60 " pdb=" CA ILE B 60 " pdb=" C ILE B 60 " ideal model delta sigma weight residual 112.83 109.33 3.50 9.90e-01 1.02e+00 1.25e+01 ... (remaining 9101 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.55: 3341 17.55 - 35.11: 391 35.11 - 52.66: 130 52.66 - 70.21: 34 70.21 - 87.76: 9 Dihedral angle restraints: 3905 sinusoidal: 1433 harmonic: 2472 Sorted by residual: dihedral pdb=" CB CYS A 144 " pdb=" SG CYS A 144 " pdb=" SG CYS A 196 " pdb=" CB CYS A 196 " ideal model delta sinusoidal sigma weight residual 93.00 167.40 -74.40 1 1.00e+01 1.00e-02 7.02e+01 dihedral pdb=" CA VAL A 223 " pdb=" C VAL A 223 " pdb=" N SER A 224 " pdb=" CA SER A 224 " ideal model delta harmonic sigma weight residual 180.00 157.91 22.09 0 5.00e+00 4.00e-02 1.95e+01 dihedral pdb=" CA GLN B 406 " pdb=" C GLN B 406 " pdb=" N PRO B 407 " pdb=" CA PRO B 407 " ideal model delta harmonic sigma weight residual 180.00 -159.86 -20.14 0 5.00e+00 4.00e-02 1.62e+01 ... (remaining 3902 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 687 0.032 - 0.063: 276 0.063 - 0.095: 99 0.095 - 0.126: 49 0.126 - 0.158: 8 Chirality restraints: 1119 Sorted by residual: chirality pdb=" CG LEU A 398 " pdb=" CB LEU A 398 " pdb=" CD1 LEU A 398 " pdb=" CD2 LEU A 398 " both_signs ideal model delta sigma weight residual False -2.59 -2.43 -0.16 2.00e-01 2.50e+01 6.24e-01 chirality pdb=" CA TYR A 426 " pdb=" N TYR A 426 " pdb=" C TYR A 426 " pdb=" CB TYR A 426 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.32e-01 chirality pdb=" CA ILE B 150 " pdb=" N ILE B 150 " pdb=" C ILE B 150 " pdb=" CB ILE B 150 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.03e-01 ... (remaining 1116 not shown) Planarity restraints: 1117 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE A 459 " 0.019 2.00e-02 2.50e+03 3.82e-02 1.46e+01 pdb=" C PHE A 459 " -0.066 2.00e-02 2.50e+03 pdb=" O PHE A 459 " 0.025 2.00e-02 2.50e+03 pdb=" N LEU A 460 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL B 285 " -0.032 5.00e-02 4.00e+02 4.82e-02 3.72e+00 pdb=" N PRO B 286 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO B 286 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO B 286 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A 287 " 0.023 5.00e-02 4.00e+02 3.43e-02 1.88e+00 pdb=" N PRO A 288 " -0.059 5.00e-02 4.00e+02 pdb=" CA PRO A 288 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO A 288 " 0.019 5.00e-02 4.00e+02 ... (remaining 1114 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.82: 2131 2.82 - 3.40: 8000 3.40 - 3.98: 12103 3.98 - 4.56: 16687 4.56 - 5.14: 23602 Nonbonded interactions: 62523 Sorted by model distance: nonbonded pdb=" O ALA A 200 " pdb=" OG SER A 203 " model vdw 2.236 3.040 nonbonded pdb=" OG1 THR B 319 " pdb=" OH TYR B 359 " model vdw 2.262 3.040 nonbonded pdb=" O SER A 363 " pdb=" OG SER A 363 " model vdw 2.303 3.040 nonbonded pdb=" O ALA B 200 " pdb=" OG SER B 203 " model vdw 2.307 3.040 nonbonded pdb=" O GLN A 401 " pdb=" NE1 TRP A 410 " model vdw 2.308 3.120 ... (remaining 62518 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 33 through 181 or (resid 182 and (name N or name CA or nam \ e C or name O or name CB )) or resid 183 through 471 or resid 601)) selection = (chain 'B' and (resid 33 through 173 or (resid 174 and (name N or name CA or nam \ e C or name O or name CB )) or resid 175 through 228 or resid 250 through 471 or \ resid 601)) } 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=0.00 max=1.00 mean=0.98 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.300 Check model and map are aligned: 0.050 Set scattering table: 0.060 Process input model: 19.740 Find NCS groups from input model: 0.280 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.580 Set ADP refinement strategy: 0.010 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 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 : 0.004 0.066 6671 Z= 0.193 Angle : 0.759 8.391 9110 Z= 0.432 Chirality : 0.043 0.158 1119 Planarity : 0.004 0.048 1117 Dihedral : 18.044 87.764 2287 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.41 % Favored : 89.59 % Rotamer: Outliers : 10.89 % Allowed : 24.93 % Favored : 64.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.47 (0.25), residues: 836 helix: -1.70 (0.17), residues: 633 sheet: None (None), residues: 0 loop : -3.79 (0.39), residues: 203 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 92 HIS 0.006 0.001 HIS B 449 PHE 0.012 0.001 PHE B 351 TYR 0.014 0.002 TYR A 313 ARG 0.007 0.000 ARG A 35 Details of bonding type rmsd hydrogen bonds : bond 0.13492 ( 438) hydrogen bonds : angle 5.76721 ( 1275) SS BOND : bond 0.00551 ( 2) SS BOND : angle 1.32677 ( 4) covalent geometry : bond 0.00403 ( 6669) covalent geometry : angle 0.75855 ( 9106) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 76 poor density : 161 time to evaluate : 0.761 Fit side-chains revert: symmetry clash REVERT: A 254 GLU cc_start: 0.7417 (pm20) cc_final: 0.7147 (pm20) REVERT: A 341 MET cc_start: 0.7426 (tpp) cc_final: 0.7203 (mmm) REVERT: A 359 TYR cc_start: 0.8498 (OUTLIER) cc_final: 0.6994 (t80) REVERT: A 377 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.7976 (mtm-85) REVERT: B 196 CYS cc_start: 0.7930 (OUTLIER) cc_final: 0.7125 (t) REVERT: B 415 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.8257 (pm20) outliers start: 76 outliers final: 53 residues processed: 217 average time/residue: 0.1664 time to fit residues: 48.6719 Evaluate side-chains 182 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 125 time to evaluate : 0.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 65 GLN Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 144 CYS Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 272 VAL Chi-restraints excluded: chain A residue 276 LEU Chi-restraints excluded: chain A residue 281 CYS Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 432 LEU Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 447 ILE Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 196 CYS Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 271 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 322 LEU Chi-restraints excluded: chain B residue 415 GLU Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 70 optimal weight: 1.9990 chunk 62 optimal weight: 1.9990 chunk 34 optimal weight: 0.9990 chunk 21 optimal weight: 0.5980 chunk 42 optimal weight: 0.7980 chunk 33 optimal weight: 0.6980 chunk 65 optimal weight: 0.4980 chunk 25 optimal weight: 0.0040 chunk 39 optimal weight: 0.7980 chunk 48 optimal weight: 1.9990 chunk 75 optimal weight: 0.9990 overall best weight: 0.5192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 184 HIS B 368 GLN ** B 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4374 r_free = 0.4374 target = 0.178921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3950 r_free = 0.3950 target = 0.143157 restraints weight = 10242.464| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.4005 r_free = 0.4005 target = 0.147710 restraints weight = 5038.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.150523 restraints weight = 3458.724| |-----------------------------------------------------------------------------| r_work (final): 0.3942 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7758 moved from start: 0.1473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 6671 Z= 0.160 Angle : 0.759 8.753 9110 Z= 0.372 Chirality : 0.044 0.231 1119 Planarity : 0.005 0.049 1117 Dihedral : 12.040 69.235 1001 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.97 % Favored : 91.03 % Rotamer: Outliers : 10.74 % Allowed : 28.94 % Favored : 60.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.28), residues: 836 helix: -0.44 (0.20), residues: 608 sheet: None (None), residues: 0 loop : -3.13 (0.40), residues: 228 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 410 HIS 0.005 0.001 HIS A 449 PHE 0.011 0.001 PHE B 351 TYR 0.020 0.002 TYR A 313 ARG 0.004 0.000 ARG A 178 Details of bonding type rmsd hydrogen bonds : bond 0.04762 ( 438) hydrogen bonds : angle 4.67460 ( 1275) SS BOND : bond 0.00279 ( 2) SS BOND : angle 3.62459 ( 4) covalent geometry : bond 0.00356 ( 6669) covalent geometry : angle 0.75538 ( 9106) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 147 time to evaluate : 0.677 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 88 VAL cc_start: 0.8615 (OUTLIER) cc_final: 0.7645 (m) REVERT: A 112 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8889 (mm) REVERT: A 254 GLU cc_start: 0.7457 (pm20) cc_final: 0.7107 (pm20) REVERT: A 359 TYR cc_start: 0.8433 (OUTLIER) cc_final: 0.7058 (t80) REVERT: A 377 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7845 (mtm-85) REVERT: A 415 GLU cc_start: 0.8651 (pm20) cc_final: 0.8086 (pm20) REVERT: B 196 CYS cc_start: 0.7616 (OUTLIER) cc_final: 0.7023 (t) REVERT: B 372 GLU cc_start: 0.6489 (mt-10) cc_final: 0.5215 (mt-10) REVERT: B 374 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7594 (mm-30) outliers start: 75 outliers final: 51 residues processed: 200 average time/residue: 0.1874 time to fit residues: 51.8564 Evaluate side-chains 186 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 129 time to evaluate : 0.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 88 VAL Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 144 CYS Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 205 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 393 MET Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 447 ILE Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 140 ILE Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 196 CYS Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 271 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 293 GLU Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 363 SER Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 415 GLU Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 58 optimal weight: 0.1980 chunk 78 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 52 optimal weight: 4.9990 chunk 82 optimal weight: 0.0870 chunk 50 optimal weight: 0.5980 chunk 33 optimal weight: 0.9980 chunk 11 optimal weight: 0.7980 chunk 30 optimal weight: 1.9990 chunk 65 optimal weight: 7.9990 chunk 42 optimal weight: 0.8980 overall best weight: 0.5158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 361 GLN ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 284 ASN ** B 449 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4401 r_free = 0.4401 target = 0.181496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.145580 restraints weight = 10249.381| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.150223 restraints weight = 5025.457| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4072 r_free = 0.4072 target = 0.153183 restraints weight = 3415.118| |-----------------------------------------------------------------------------| r_work (final): 0.3973 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 moved from start: 0.1926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 6671 Z= 0.155 Angle : 0.724 8.561 9110 Z= 0.357 Chirality : 0.043 0.200 1119 Planarity : 0.005 0.046 1117 Dihedral : 10.729 57.726 971 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.21 % Favored : 90.79 % Rotamer: Outliers : 12.03 % Allowed : 28.37 % Favored : 59.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.29), residues: 836 helix: 0.15 (0.21), residues: 599 sheet: None (None), residues: 0 loop : -2.88 (0.41), residues: 237 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 410 HIS 0.006 0.001 HIS A 449 PHE 0.011 0.001 PHE B 351 TYR 0.016 0.002 TYR A 313 ARG 0.012 0.001 ARG B 174 Details of bonding type rmsd hydrogen bonds : bond 0.04517 ( 438) hydrogen bonds : angle 4.55158 ( 1275) SS BOND : bond 0.00179 ( 2) SS BOND : angle 2.49156 ( 4) covalent geometry : bond 0.00349 ( 6669) covalent geometry : angle 0.72274 ( 9106) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 138 time to evaluate : 0.733 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 88 VAL cc_start: 0.8534 (OUTLIER) cc_final: 0.7555 (m) REVERT: A 206 PHE cc_start: 0.7256 (OUTLIER) cc_final: 0.6743 (m-10) REVERT: A 254 GLU cc_start: 0.7451 (pm20) cc_final: 0.7068 (pm20) REVERT: A 359 TYR cc_start: 0.8407 (OUTLIER) cc_final: 0.7163 (t80) REVERT: A 377 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8155 (tpp80) REVERT: A 415 GLU cc_start: 0.8626 (pm20) cc_final: 0.8110 (pm20) REVERT: B 196 CYS cc_start: 0.7641 (OUTLIER) cc_final: 0.7064 (t) REVERT: B 374 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7580 (mm-30) outliers start: 84 outliers final: 62 residues processed: 201 average time/residue: 0.1919 time to fit residues: 53.7946 Evaluate side-chains 198 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 130 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 88 VAL Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 144 CYS Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 205 PHE Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 393 MET Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 447 ILE Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 196 CYS Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 271 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 415 GLU Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 65 optimal weight: 9.9990 chunk 20 optimal weight: 4.9990 chunk 44 optimal weight: 4.9990 chunk 35 optimal weight: 0.8980 chunk 18 optimal weight: 2.9990 chunk 37 optimal weight: 0.1980 chunk 19 optimal weight: 0.9980 chunk 27 optimal weight: 0.6980 chunk 22 optimal weight: 0.9980 chunk 43 optimal weight: 1.9990 chunk 55 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 284 ASN ** B 368 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4374 r_free = 0.4374 target = 0.183180 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.146380 restraints weight = 10427.857| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.151029 restraints weight = 5095.035| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.154050 restraints weight = 3484.777| |-----------------------------------------------------------------------------| r_work (final): 0.4054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7722 moved from start: 0.2164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 6671 Z= 0.158 Angle : 0.720 8.669 9110 Z= 0.355 Chirality : 0.044 0.200 1119 Planarity : 0.005 0.048 1117 Dihedral : 10.411 59.551 967 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 13.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.73 % Favored : 91.27 % Rotamer: Outliers : 12.89 % Allowed : 28.80 % Favored : 58.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.78 (0.29), residues: 836 helix: 0.30 (0.21), residues: 615 sheet: None (None), residues: 0 loop : -2.79 (0.43), residues: 221 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 324 HIS 0.006 0.001 HIS A 449 PHE 0.011 0.001 PHE B 351 TYR 0.032 0.002 TYR B 125 ARG 0.008 0.001 ARG B 174 Details of bonding type rmsd hydrogen bonds : bond 0.04427 ( 438) hydrogen bonds : angle 4.49050 ( 1275) SS BOND : bond 0.01315 ( 2) SS BOND : angle 2.56994 ( 4) covalent geometry : bond 0.00363 ( 6669) covalent geometry : angle 0.71811 ( 9106) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 136 time to evaluate : 0.746 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 112 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8820 (mm) REVERT: A 196 CYS cc_start: 0.6926 (OUTLIER) cc_final: 0.6613 (t) REVERT: A 206 PHE cc_start: 0.7236 (OUTLIER) cc_final: 0.6837 (m-10) REVERT: A 254 GLU cc_start: 0.7464 (pm20) cc_final: 0.7054 (pm20) REVERT: A 257 SER cc_start: 0.8773 (t) cc_final: 0.8293 (m) REVERT: A 359 TYR cc_start: 0.8390 (OUTLIER) cc_final: 0.7142 (t80) REVERT: A 377 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8084 (tpp80) REVERT: A 415 GLU cc_start: 0.8663 (pm20) cc_final: 0.8097 (pm20) REVERT: B 196 CYS cc_start: 0.7690 (OUTLIER) cc_final: 0.7111 (t) REVERT: B 282 GLU cc_start: 0.7621 (tm-30) cc_final: 0.7333 (tm-30) REVERT: B 290 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.6810 (p0) REVERT: B 374 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7507 (mm-30) outliers start: 90 outliers final: 67 residues processed: 202 average time/residue: 0.1968 time to fit residues: 55.9548 Evaluate side-chains 203 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 128 time to evaluate : 0.792 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 205 PHE Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 352 VAL Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 404 THR Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 447 ILE Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 114 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 196 CYS Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 271 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 281 CYS Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 293 GLU Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 29 optimal weight: 0.7980 chunk 58 optimal weight: 4.9990 chunk 46 optimal weight: 0.9980 chunk 17 optimal weight: 5.9990 chunk 45 optimal weight: 0.7980 chunk 33 optimal weight: 0.6980 chunk 2 optimal weight: 2.9990 chunk 27 optimal weight: 0.8980 chunk 82 optimal weight: 0.9990 chunk 21 optimal weight: 0.8980 chunk 18 optimal weight: 2.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 284 ASN B 368 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4393 r_free = 0.4393 target = 0.180811 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3970 r_free = 0.3970 target = 0.144873 restraints weight = 10188.239| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.4026 r_free = 0.4026 target = 0.149541 restraints weight = 5041.202| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.152524 restraints weight = 3439.637| |-----------------------------------------------------------------------------| r_work (final): 0.3973 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7735 moved from start: 0.2422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 6671 Z= 0.158 Angle : 0.711 8.733 9110 Z= 0.349 Chirality : 0.044 0.217 1119 Planarity : 0.005 0.051 1117 Dihedral : 10.121 60.796 963 Min Nonbonded Distance : 2.383 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.57 % Favored : 90.43 % Rotamer: Outliers : 12.75 % Allowed : 29.66 % Favored : 57.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.30), residues: 836 helix: 0.46 (0.21), residues: 619 sheet: None (None), residues: 0 loop : -2.66 (0.44), residues: 217 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 324 HIS 0.005 0.001 HIS A 449 PHE 0.015 0.001 PHE A 459 TYR 0.029 0.002 TYR B 125 ARG 0.004 0.000 ARG B 174 Details of bonding type rmsd hydrogen bonds : bond 0.04372 ( 438) hydrogen bonds : angle 4.42663 ( 1275) SS BOND : bond 0.00373 ( 2) SS BOND : angle 2.45892 ( 4) covalent geometry : bond 0.00370 ( 6669) covalent geometry : angle 0.70971 ( 9106) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 136 time to evaluate : 0.795 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 GLU cc_start: 0.8196 (pm20) cc_final: 0.7958 (pm20) REVERT: A 112 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8766 (mm) REVERT: A 196 CYS cc_start: 0.6699 (OUTLIER) cc_final: 0.6350 (t) REVERT: A 206 PHE cc_start: 0.7162 (OUTLIER) cc_final: 0.6649 (m-10) REVERT: A 254 GLU cc_start: 0.7496 (pm20) cc_final: 0.7135 (pm20) REVERT: A 257 SER cc_start: 0.8643 (t) cc_final: 0.8247 (m) REVERT: A 359 TYR cc_start: 0.8378 (OUTLIER) cc_final: 0.7210 (t80) REVERT: A 377 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.8077 (tpp80) REVERT: A 393 MET cc_start: 0.8688 (ttm) cc_final: 0.8458 (ttm) REVERT: A 415 GLU cc_start: 0.8617 (pm20) cc_final: 0.8081 (pm20) REVERT: B 282 GLU cc_start: 0.7591 (tm-30) cc_final: 0.7388 (tm-30) REVERT: B 374 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7468 (mm-30) outliers start: 89 outliers final: 71 residues processed: 201 average time/residue: 0.1665 time to fit residues: 47.7074 Evaluate side-chains 214 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 137 time to evaluate : 0.705 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 88 VAL Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 205 PHE Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 352 VAL Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 50 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 271 ILE Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 293 GLU Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 322 LEU Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 462 LEU Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 79 optimal weight: 3.9990 chunk 41 optimal weight: 3.9990 chunk 49 optimal weight: 0.0170 chunk 51 optimal weight: 0.7980 chunk 45 optimal weight: 0.7980 chunk 26 optimal weight: 1.9990 chunk 78 optimal weight: 0.8980 chunk 47 optimal weight: 1.9990 chunk 73 optimal weight: 0.4980 chunk 35 optimal weight: 0.5980 chunk 55 optimal weight: 3.9990 overall best weight: 0.5418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4393 r_free = 0.4393 target = 0.185262 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4003 r_free = 0.4003 target = 0.148270 restraints weight = 10256.157| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.153154 restraints weight = 4977.827| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4094 r_free = 0.4094 target = 0.156233 restraints weight = 3375.920| |-----------------------------------------------------------------------------| r_work (final): 0.4078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7693 moved from start: 0.2611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 6671 Z= 0.147 Angle : 0.713 8.896 9110 Z= 0.345 Chirality : 0.043 0.237 1119 Planarity : 0.004 0.048 1117 Dihedral : 9.911 61.432 959 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.57 % Favored : 90.43 % Rotamer: Outliers : 11.46 % Allowed : 31.52 % Favored : 57.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.30), residues: 836 helix: 0.57 (0.21), residues: 619 sheet: None (None), residues: 0 loop : -2.59 (0.45), residues: 217 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 324 HIS 0.005 0.001 HIS A 449 PHE 0.012 0.001 PHE B 85 TYR 0.025 0.002 TYR B 125 ARG 0.003 0.000 ARG A 35 Details of bonding type rmsd hydrogen bonds : bond 0.04240 ( 438) hydrogen bonds : angle 4.34683 ( 1275) SS BOND : bond 0.00434 ( 2) SS BOND : angle 2.98722 ( 4) covalent geometry : bond 0.00336 ( 6669) covalent geometry : angle 0.71066 ( 9106) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 140 time to evaluate : 0.742 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 112 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8764 (mm) REVERT: A 196 CYS cc_start: 0.6697 (OUTLIER) cc_final: 0.6384 (t) REVERT: A 206 PHE cc_start: 0.7164 (OUTLIER) cc_final: 0.6654 (m-10) REVERT: A 254 GLU cc_start: 0.7525 (pm20) cc_final: 0.7161 (pm20) REVERT: A 359 TYR cc_start: 0.8411 (OUTLIER) cc_final: 0.7296 (t80) REVERT: A 377 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.8023 (tpp80) REVERT: A 415 GLU cc_start: 0.8572 (pm20) cc_final: 0.8059 (pm20) REVERT: B 284 ASN cc_start: 0.7581 (m-40) cc_final: 0.7324 (m-40) REVERT: B 372 GLU cc_start: 0.6722 (mt-10) cc_final: 0.6315 (mt-10) REVERT: B 374 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7166 (mm-30) outliers start: 80 outliers final: 65 residues processed: 202 average time/residue: 0.1754 time to fit residues: 50.0336 Evaluate side-chains 200 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 129 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 205 PHE Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 281 CYS Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 390 GLN Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 50 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 57 HIS Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 293 GLU Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 470 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 50 optimal weight: 2.9990 chunk 19 optimal weight: 2.9990 chunk 30 optimal weight: 0.0980 chunk 79 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 15 optimal weight: 0.9980 chunk 9 optimal weight: 0.5980 chunk 58 optimal weight: 4.9990 chunk 75 optimal weight: 0.8980 chunk 63 optimal weight: 1.9990 chunk 13 optimal weight: 1.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 284 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4398 r_free = 0.4398 target = 0.181448 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.145950 restraints weight = 10097.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4036 r_free = 0.4036 target = 0.150609 restraints weight = 4994.097| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.153576 restraints weight = 3399.429| |-----------------------------------------------------------------------------| r_work (final): 0.3980 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 moved from start: 0.2716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 6671 Z= 0.166 Angle : 0.739 8.796 9110 Z= 0.362 Chirality : 0.044 0.243 1119 Planarity : 0.005 0.049 1117 Dihedral : 9.800 61.244 955 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.05 % Favored : 89.95 % Rotamer: Outliers : 12.46 % Allowed : 30.80 % Favored : 56.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.30), residues: 836 helix: 0.59 (0.21), residues: 619 sheet: None (None), residues: 0 loop : -2.57 (0.45), residues: 217 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 324 HIS 0.005 0.001 HIS A 449 PHE 0.013 0.001 PHE B 85 TYR 0.027 0.002 TYR B 125 ARG 0.005 0.000 ARG B 414 Details of bonding type rmsd hydrogen bonds : bond 0.04316 ( 438) hydrogen bonds : angle 4.35117 ( 1275) SS BOND : bond 0.00277 ( 2) SS BOND : angle 3.24816 ( 4) covalent geometry : bond 0.00390 ( 6669) covalent geometry : angle 0.73574 ( 9106) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 135 time to evaluate : 2.014 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 112 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8690 (mm) REVERT: A 196 CYS cc_start: 0.6690 (OUTLIER) cc_final: 0.6374 (t) REVERT: A 206 PHE cc_start: 0.7108 (OUTLIER) cc_final: 0.6572 (m-10) REVERT: A 254 GLU cc_start: 0.7539 (pm20) cc_final: 0.7126 (pm20) REVERT: A 279 ASP cc_start: 0.8509 (OUTLIER) cc_final: 0.8290 (p0) REVERT: A 289 LYS cc_start: 0.9300 (tppt) cc_final: 0.9038 (ttmm) REVERT: A 359 TYR cc_start: 0.8422 (OUTLIER) cc_final: 0.7383 (t80) REVERT: A 377 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.7999 (tpp80) REVERT: A 415 GLU cc_start: 0.8585 (pm20) cc_final: 0.8066 (pm20) REVERT: B 372 GLU cc_start: 0.6648 (mt-10) cc_final: 0.6146 (mt-10) REVERT: B 374 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7239 (mm-30) outliers start: 87 outliers final: 71 residues processed: 199 average time/residue: 0.2038 time to fit residues: 57.7825 Evaluate side-chains 211 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 133 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 222 TYR Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 281 CYS Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 390 GLN Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 290 ASP Chi-restraints excluded: chain B residue 293 GLU Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 322 LEU Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 390 GLN Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 462 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 37 optimal weight: 0.8980 chunk 1 optimal weight: 0.9980 chunk 44 optimal weight: 0.8980 chunk 16 optimal weight: 2.9990 chunk 33 optimal weight: 0.9990 chunk 9 optimal weight: 0.9980 chunk 47 optimal weight: 0.7980 chunk 54 optimal weight: 0.2980 chunk 63 optimal weight: 2.9990 chunk 40 optimal weight: 0.8980 chunk 62 optimal weight: 0.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4394 r_free = 0.4394 target = 0.186855 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3965 r_free = 0.3965 target = 0.146977 restraints weight = 10492.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.4021 r_free = 0.4021 target = 0.151967 restraints weight = 5242.024| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4055 r_free = 0.4055 target = 0.155081 restraints weight = 3642.063| |-----------------------------------------------------------------------------| r_work (final): 0.3961 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7737 moved from start: 0.2815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 6671 Z= 0.159 Angle : 0.740 8.771 9110 Z= 0.361 Chirality : 0.044 0.248 1119 Planarity : 0.004 0.045 1117 Dihedral : 9.642 61.524 953 Min Nonbonded Distance : 2.315 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.45 % Favored : 90.55 % Rotamer: Outliers : 11.89 % Allowed : 31.38 % Favored : 56.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.30), residues: 836 helix: 0.63 (0.21), residues: 623 sheet: None (None), residues: 0 loop : -2.54 (0.46), residues: 213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 324 HIS 0.005 0.001 HIS A 449 PHE 0.030 0.001 PHE B 197 TYR 0.025 0.002 TYR B 125 ARG 0.003 0.000 ARG A 35 Details of bonding type rmsd hydrogen bonds : bond 0.04265 ( 438) hydrogen bonds : angle 4.33998 ( 1275) SS BOND : bond 0.00252 ( 2) SS BOND : angle 2.87162 ( 4) covalent geometry : bond 0.00370 ( 6669) covalent geometry : angle 0.73737 ( 9106) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 136 time to evaluate : 0.943 Fit side-chains revert: symmetry clash REVERT: A 112 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8708 (mm) REVERT: A 196 CYS cc_start: 0.6616 (OUTLIER) cc_final: 0.6282 (t) REVERT: A 206 PHE cc_start: 0.7082 (OUTLIER) cc_final: 0.6536 (m-10) REVERT: A 254 GLU cc_start: 0.7578 (pm20) cc_final: 0.7178 (pm20) REVERT: A 359 TYR cc_start: 0.8391 (OUTLIER) cc_final: 0.7336 (t80) REVERT: A 377 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.7994 (tpp80) REVERT: A 415 GLU cc_start: 0.8592 (pm20) cc_final: 0.8061 (pm20) REVERT: B 284 ASN cc_start: 0.7697 (m-40) cc_final: 0.7451 (m-40) REVERT: B 372 GLU cc_start: 0.6678 (mt-10) cc_final: 0.6141 (mt-10) REVERT: B 374 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7109 (mm-30) outliers start: 83 outliers final: 69 residues processed: 197 average time/residue: 0.2338 time to fit residues: 63.5184 Evaluate side-chains 203 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 128 time to evaluate : 0.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 223 VAL Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 281 CYS Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 390 GLN Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 41 ASP Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 50 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 219 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 281 CYS Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain B residue 352 VAL Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 432 LEU Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Chi-restraints excluded: chain B residue 450 LEU Chi-restraints excluded: chain B residue 462 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 82 optimal weight: 2.9990 chunk 62 optimal weight: 0.9980 chunk 13 optimal weight: 2.9990 chunk 75 optimal weight: 0.6980 chunk 36 optimal weight: 0.0270 chunk 28 optimal weight: 3.9990 chunk 25 optimal weight: 2.9990 chunk 14 optimal weight: 0.4980 chunk 27 optimal weight: 0.5980 chunk 35 optimal weight: 2.9990 chunk 38 optimal weight: 0.4980 overall best weight: 0.4638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4396 r_free = 0.4396 target = 0.185682 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.149348 restraints weight = 10442.577| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.154211 restraints weight = 5057.952| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4105 r_free = 0.4105 target = 0.157303 restraints weight = 3413.580| |-----------------------------------------------------------------------------| r_work (final): 0.4085 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7671 moved from start: 0.3012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 6671 Z= 0.155 Angle : 0.758 9.196 9110 Z= 0.369 Chirality : 0.044 0.253 1119 Planarity : 0.004 0.040 1117 Dihedral : 9.558 62.121 953 Min Nonbonded Distance : 2.281 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.21 % Favored : 90.79 % Rotamer: Outliers : 10.32 % Allowed : 32.52 % Favored : 57.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.30), residues: 836 helix: 0.66 (0.21), residues: 623 sheet: None (None), residues: 0 loop : -2.46 (0.46), residues: 213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 92 HIS 0.005 0.001 HIS A 449 PHE 0.025 0.001 PHE B 197 TYR 0.024 0.002 TYR B 125 ARG 0.003 0.000 ARG A 35 Details of bonding type rmsd hydrogen bonds : bond 0.04185 ( 438) hydrogen bonds : angle 4.31071 ( 1275) SS BOND : bond 0.00236 ( 2) SS BOND : angle 2.70850 ( 4) covalent geometry : bond 0.00354 ( 6669) covalent geometry : angle 0.75593 ( 9106) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 136 time to evaluate : 1.982 Fit side-chains revert: symmetry clash REVERT: A 112 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8665 (mm) REVERT: A 196 CYS cc_start: 0.6591 (OUTLIER) cc_final: 0.6267 (t) REVERT: A 206 PHE cc_start: 0.6951 (OUTLIER) cc_final: 0.6431 (m-10) REVERT: A 252 LEU cc_start: 0.7515 (tt) cc_final: 0.7091 (mm) REVERT: A 254 GLU cc_start: 0.7524 (pm20) cc_final: 0.7140 (pm20) REVERT: A 359 TYR cc_start: 0.8387 (OUTLIER) cc_final: 0.7465 (t80) REVERT: A 377 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.7969 (tpp80) REVERT: A 415 GLU cc_start: 0.8576 (pm20) cc_final: 0.8043 (pm20) REVERT: B 284 ASN cc_start: 0.7610 (m-40) cc_final: 0.7333 (m-40) REVERT: B 372 GLU cc_start: 0.6542 (mt-10) cc_final: 0.6010 (mt-10) REVERT: B 374 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7239 (tp30) REVERT: B 415 GLU cc_start: 0.8630 (pt0) cc_final: 0.8369 (pt0) outliers start: 72 outliers final: 59 residues processed: 189 average time/residue: 0.3840 time to fit residues: 103.4383 Evaluate side-chains 199 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 134 time to evaluate : 1.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 45 SER Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 223 VAL Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 291 VAL Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 390 GLN Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 50 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 121 THR Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 281 CYS Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 23 optimal weight: 6.9990 chunk 59 optimal weight: 4.9990 chunk 81 optimal weight: 0.7980 chunk 35 optimal weight: 0.0470 chunk 71 optimal weight: 0.9980 chunk 67 optimal weight: 2.9990 chunk 3 optimal weight: 7.9990 chunk 10 optimal weight: 2.9990 chunk 57 optimal weight: 3.9990 chunk 61 optimal weight: 9.9990 chunk 14 optimal weight: 0.3980 overall best weight: 1.0480 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4373 r_free = 0.4373 target = 0.183554 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3984 r_free = 0.3984 target = 0.147232 restraints weight = 10498.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4040 r_free = 0.4040 target = 0.152014 restraints weight = 5063.967| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.4074 r_free = 0.4074 target = 0.155045 restraints weight = 3396.479| |-----------------------------------------------------------------------------| r_work (final): 0.4053 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7719 moved from start: 0.3057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 6671 Z= 0.175 Angle : 0.775 8.873 9110 Z= 0.380 Chirality : 0.045 0.272 1119 Planarity : 0.005 0.047 1117 Dihedral : 8.938 57.575 944 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.21 % Favored : 90.79 % Rotamer: Outliers : 9.74 % Allowed : 32.95 % Favored : 57.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.30), residues: 836 helix: 0.68 (0.21), residues: 616 sheet: None (None), residues: 0 loop : -2.46 (0.45), residues: 220 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 92 HIS 0.005 0.001 HIS A 449 PHE 0.027 0.001 PHE B 197 TYR 0.029 0.002 TYR B 125 ARG 0.003 0.000 ARG A 35 Details of bonding type rmsd hydrogen bonds : bond 0.04378 ( 438) hydrogen bonds : angle 4.35745 ( 1275) SS BOND : bond 0.00248 ( 2) SS BOND : angle 3.33956 ( 4) covalent geometry : bond 0.00415 ( 6669) covalent geometry : angle 0.77162 ( 9106) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 134 time to evaluate : 1.771 Fit side-chains revert: symmetry clash REVERT: A 59 GLU cc_start: 0.8384 (pm20) cc_final: 0.7804 (pm20) REVERT: A 112 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8665 (mm) REVERT: A 196 CYS cc_start: 0.6608 (OUTLIER) cc_final: 0.6300 (t) REVERT: A 206 PHE cc_start: 0.6928 (OUTLIER) cc_final: 0.6397 (m-10) REVERT: A 252 LEU cc_start: 0.7530 (tt) cc_final: 0.7102 (mm) REVERT: A 254 GLU cc_start: 0.7543 (pm20) cc_final: 0.7142 (pm20) REVERT: A 359 TYR cc_start: 0.8408 (OUTLIER) cc_final: 0.7395 (t80) REVERT: A 377 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7939 (tpp80) REVERT: A 415 GLU cc_start: 0.8557 (pm20) cc_final: 0.8048 (pm20) REVERT: B 284 ASN cc_start: 0.7697 (m-40) cc_final: 0.7413 (m-40) REVERT: B 374 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7004 (mm-30) outliers start: 68 outliers final: 56 residues processed: 186 average time/residue: 0.3019 time to fit residues: 79.3493 Evaluate side-chains 190 residues out of total 714 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 128 time to evaluate : 0.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 ASP Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 46 ILE Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 57 HIS Chi-restraints excluded: chain A residue 63 GLU Chi-restraints excluded: chain A residue 101 VAL Chi-restraints excluded: chain A residue 112 LEU Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 150 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 LEU Chi-restraints excluded: chain A residue 196 CYS Chi-restraints excluded: chain A residue 206 PHE Chi-restraints excluded: chain A residue 223 VAL Chi-restraints excluded: chain A residue 250 PHE Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 282 GLU Chi-restraints excluded: chain A residue 311 LEU Chi-restraints excluded: chain A residue 349 LEU Chi-restraints excluded: chain A residue 357 LEU Chi-restraints excluded: chain A residue 359 TYR Chi-restraints excluded: chain A residue 362 THR Chi-restraints excluded: chain A residue 377 ARG Chi-restraints excluded: chain A residue 382 ILE Chi-restraints excluded: chain A residue 390 GLN Chi-restraints excluded: chain A residue 398 LEU Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 TYR Chi-restraints excluded: chain A residue 440 LEU Chi-restraints excluded: chain A residue 449 HIS Chi-restraints excluded: chain A residue 470 LEU Chi-restraints excluded: chain B residue 44 LEU Chi-restraints excluded: chain B residue 46 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 50 VAL Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 67 ASP Chi-restraints excluded: chain B residue 101 VAL Chi-restraints excluded: chain B residue 106 ASP Chi-restraints excluded: chain B residue 111 LEU Chi-restraints excluded: chain B residue 120 ILE Chi-restraints excluded: chain B residue 131 VAL Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 211 TYR Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 272 VAL Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 281 CYS Chi-restraints excluded: chain B residue 310 PHE Chi-restraints excluded: chain B residue 314 PHE Chi-restraints excluded: chain B residue 316 SER Chi-restraints excluded: chain B residue 359 TYR Chi-restraints excluded: chain B residue 374 GLU Chi-restraints excluded: chain B residue 390 GLN Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 426 TYR Chi-restraints excluded: chain B residue 439 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 449 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 75 optimal weight: 0.9980 chunk 76 optimal weight: 0.2980 chunk 25 optimal weight: 1.9990 chunk 15 optimal weight: 0.7980 chunk 20 optimal weight: 0.8980 chunk 10 optimal weight: 6.9990 chunk 59 optimal weight: 4.9990 chunk 17 optimal weight: 2.9990 chunk 63 optimal weight: 0.5980 chunk 18 optimal weight: 6.9990 chunk 26 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 452 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4386 r_free = 0.4386 target = 0.184937 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.148554 restraints weight = 10468.220| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.4054 r_free = 0.4054 target = 0.153368 restraints weight = 5026.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.156472 restraints weight = 3380.142| |-----------------------------------------------------------------------------| r_work (final): 0.4073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7688 moved from start: 0.3184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 6671 Z= 0.163 Angle : 0.787 8.912 9110 Z= 0.386 Chirality : 0.045 0.276 1119 Planarity : 0.004 0.042 1117 Dihedral : 8.915 57.459 944 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 12.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.09 % Favored : 90.91 % Rotamer: Outliers : 9.74 % Allowed : 33.81 % Favored : 56.45 % Cbeta Deviations : 0.12 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.30), residues: 836 helix: 0.71 (0.21), residues: 623 sheet: None (None), residues: 0 loop : -2.53 (0.46), residues: 213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 92 HIS 0.005 0.001 HIS A 449 PHE 0.026 0.001 PHE B 197 TYR 0.027 0.002 TYR B 125 ARG 0.007 0.000 ARG B 370 Details of bonding type rmsd hydrogen bonds : bond 0.04290 ( 438) hydrogen bonds : angle 4.33622 ( 1275) SS BOND : bond 0.00264 ( 2) SS BOND : angle 3.16629 ( 4) covalent geometry : bond 0.00377 ( 6669) covalent geometry : angle 0.78464 ( 9106) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3338.74 seconds wall clock time: 64 minutes 56.58 seconds (3896.58 seconds total)