Starting phenix.real_space_refine on Wed Jan 17 19:04:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=1.86 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qky_14057/01_2024/7qky_14057.pdb" } resolution = 1.86 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= 0.000 sd= 0.003 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 S 6 5.16 5 C 1776 2.51 5 N 504 2.21 5 O 612 1.98 5 H 2862 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 391": "OE1" <-> "OE2" Residue "A ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B GLU 391": "OE1" <-> "OE2" Residue "B ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C GLU 391": "OE1" <-> "OE2" Residue "C ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D GLU 391": "OE1" <-> "OE2" Residue "D ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E GLU 391": "OE1" <-> "OE2" Residue "E ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F GLU 391": "OE1" <-> "OE2" Residue "F ARG 406": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21-5211/modules/chem_data/mon_lib" Total number of atoms: 5760 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Chain: "B" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Chain: "C" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Chain: "D" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Chain: "E" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Chain: "F" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 960 Classifications: {'peptide': 66} Link IDs: {'PTRANS': 3, 'TRANS': 62} Time building chain proxies: 2.92, per 1000 atoms: 0.51 Number of scatterers: 5760 At special positions: 0 Unit cell: (111.231, 82.878, 39.258, 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) S 6 16.00 O 612 8.00 N 504 7.00 C 1776 6.00 H 2862 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.89 Conformation dependent library (CDL) restraints added in 941.3 milliseconds 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 744 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 16 sheets defined 0.0% alpha, 47.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.56 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 377 through 386 removed outlier: 6.570A pdb=" N THR A 377 " --> pdb=" O PHE B 378 " (cutoff:3.500A) removed outlier: 8.125A pdb=" N GLU B 380 " --> pdb=" O THR A 377 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ARG A 379 " --> pdb=" O GLU B 380 " (cutoff:3.500A) removed outlier: 7.904A pdb=" N ALA B 382 " --> pdb=" O ARG A 379 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N ASN A 381 " --> pdb=" O ALA B 382 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ALA B 384 " --> pdb=" O ASN A 381 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LYS A 383 " --> pdb=" O ALA B 384 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N THR B 386 " --> pdb=" O LYS A 383 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N LYS A 385 " --> pdb=" O THR B 386 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N THR B 377 " --> pdb=" O PHE E 378 " (cutoff:3.500A) removed outlier: 8.090A pdb=" N GLU E 380 " --> pdb=" O THR B 377 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N ARG B 379 " --> pdb=" O GLU E 380 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N ALA E 382 " --> pdb=" O ARG B 379 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N ASN B 381 " --> pdb=" O ALA E 382 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N ALA E 384 " --> pdb=" O ASN B 381 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LYS B 383 " --> pdb=" O ALA E 384 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N THR E 386 " --> pdb=" O LYS B 383 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N LYS B 385 " --> pdb=" O THR E 386 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 392 through 394 removed outlier: 6.290A pdb=" N VAL A 393 " --> pdb=" O TYR B 394 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N VAL B 393 " --> pdb=" O TYR E 394 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 398 through 399 removed outlier: 6.809A pdb=" N VAL A 398 " --> pdb=" O VAL B 399 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N VAL B 398 " --> pdb=" O VAL E 399 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 406 through 414 removed outlier: 6.822A pdb=" N HIS A 407 " --> pdb=" O LEU B 408 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N ASN B 410 " --> pdb=" O HIS A 407 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N SER A 409 " --> pdb=" O ASN B 410 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N SER B 412 " --> pdb=" O SER A 409 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N VAL A 411 " --> pdb=" O SER B 412 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N THR B 414 " --> pdb=" O VAL A 411 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N SER A 413 " --> pdb=" O THR B 414 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N HIS B 407 " --> pdb=" O LEU E 408 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N ASN E 410 " --> pdb=" O HIS B 407 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N SER B 409 " --> pdb=" O ASN E 410 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N SER E 412 " --> pdb=" O SER B 409 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL B 411 " --> pdb=" O SER E 412 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N THR E 414 " --> pdb=" O VAL B 411 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N SER B 413 " --> pdb=" O THR E 414 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 417 through 420 removed outlier: 6.310A pdb=" N ASP B 418 " --> pdb=" O MET E 419 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 424 through 429 removed outlier: 6.500A pdb=" N LEU A 425 " --> pdb=" O ALA B 426 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N LEU B 428 " --> pdb=" O LEU A 425 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N THR A 427 " --> pdb=" O LEU B 428 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LEU B 425 " --> pdb=" O ALA E 426 " (cutoff:3.500A) removed outlier: 7.985A pdb=" N LEU E 428 " --> pdb=" O LEU B 425 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N THR B 427 " --> pdb=" O LEU E 428 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 432 through 433 Processing sheet with id=AA8, first strand: chain 'A' and resid 436 through 438 Processing sheet with id=AA9, first strand: chain 'C' and resid 377 through 386 removed outlier: 6.548A pdb=" N THR C 377 " --> pdb=" O PHE D 378 " (cutoff:3.500A) removed outlier: 8.104A pdb=" N GLU D 380 " --> pdb=" O THR C 377 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ARG C 379 " --> pdb=" O GLU D 380 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N ALA D 382 " --> pdb=" O ARG C 379 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ASN C 381 " --> pdb=" O ALA D 382 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ALA D 384 " --> pdb=" O ASN C 381 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N LYS C 383 " --> pdb=" O ALA D 384 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N THR D 386 " --> pdb=" O LYS C 383 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N LYS C 385 " --> pdb=" O THR D 386 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THR D 377 " --> pdb=" O PHE F 378 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N GLU F 380 " --> pdb=" O THR D 377 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ARG D 379 " --> pdb=" O GLU F 380 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ALA F 382 " --> pdb=" O ARG D 379 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ASN D 381 " --> pdb=" O ALA F 382 " (cutoff:3.500A) removed outlier: 7.952A pdb=" N ALA F 384 " --> pdb=" O ASN D 381 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LYS D 383 " --> pdb=" O ALA F 384 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N THR F 386 " --> pdb=" O LYS D 383 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N LYS D 385 " --> pdb=" O THR F 386 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'C' and resid 392 through 394 removed outlier: 6.289A pdb=" N VAL C 393 " --> pdb=" O TYR D 394 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N VAL D 393 " --> pdb=" O TYR F 394 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'C' and resid 398 through 399 removed outlier: 6.831A pdb=" N VAL C 398 " --> pdb=" O VAL D 399 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL D 398 " --> pdb=" O VAL F 399 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'C' and resid 406 through 414 removed outlier: 6.779A pdb=" N HIS C 407 " --> pdb=" O ARG D 406 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N HIS D 407 " --> pdb=" O ARG F 406 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 417 through 420 Processing sheet with id=AB5, first strand: chain 'C' and resid 424 through 429 removed outlier: 6.520A pdb=" N LEU C 425 " --> pdb=" O ALA D 426 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N LEU D 428 " --> pdb=" O LEU C 425 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR C 427 " --> pdb=" O LEU D 428 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N LEU D 425 " --> pdb=" O ALA F 426 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N LEU F 428 " --> pdb=" O LEU D 425 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N THR D 427 " --> pdb=" O LEU F 428 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'C' and resid 432 through 433 Processing sheet with id=AB7, first strand: chain 'C' and resid 436 through 438 35 hydrogen bonds defined for protein. 105 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: 1.74 Time building geometry restraints manager: 4.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.95 - 1.12: 2862 1.12 - 1.29: 516 1.29 - 1.47: 956 1.47 - 1.64: 1450 1.64 - 1.81: 12 Bond restraints: 5796 Sorted by residual: bond pdb=" CE1 PHE A 378 " pdb=" HE1 PHE A 378 " ideal model delta sigma weight residual 0.930 1.081 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" N LYS E 383 " pdb=" H LYS E 383 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" CE2 TYR E 394 " pdb=" HE2 TYR E 394 " ideal model delta sigma weight residual 0.930 1.081 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" NE ARG A 379 " pdb=" HE ARG A 379 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" N ALA C 384 " pdb=" H ALA C 384 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 ... (remaining 5791 not shown) Histogram of bond angle deviations from ideal: 99.38 - 105.35: 64 105.35 - 111.32: 6320 111.32 - 117.29: 1401 117.29 - 123.26: 2278 123.26 - 129.23: 431 Bond angle restraints: 10494 Sorted by residual: angle pdb=" CB HIS A 407 " pdb=" CG HIS A 407 " pdb=" CD2 HIS A 407 " ideal model delta sigma weight residual 131.20 125.26 5.94 1.30e+00 5.92e-01 2.09e+01 angle pdb=" N ALA B 429 " pdb=" CA ALA B 429 " pdb=" C ALA B 429 " ideal model delta sigma weight residual 108.99 116.02 -7.03 1.57e+00 4.06e-01 2.01e+01 angle pdb=" CB HIS E 407 " pdb=" CG HIS E 407 " pdb=" CD2 HIS E 407 " ideal model delta sigma weight residual 131.20 125.39 5.81 1.30e+00 5.92e-01 2.00e+01 angle pdb=" CB HIS C 407 " pdb=" CG HIS C 407 " pdb=" CD2 HIS C 407 " ideal model delta sigma weight residual 131.20 125.44 5.76 1.30e+00 5.92e-01 1.96e+01 angle pdb=" CB HIS D 407 " pdb=" CG HIS D 407 " pdb=" CD2 HIS D 407 " ideal model delta sigma weight residual 131.20 125.50 5.70 1.30e+00 5.92e-01 1.92e+01 ... (remaining 10489 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.18: 2403 14.18 - 28.36: 227 28.36 - 42.54: 16 42.54 - 56.72: 26 56.72 - 70.89: 34 Dihedral angle restraints: 2706 sinusoidal: 1476 harmonic: 1230 Sorted by residual: dihedral pdb=" CA HIS C 388 " pdb=" C HIS C 388 " pdb=" N GLY C 389 " pdb=" CA GLY C 389 " ideal model delta harmonic sigma weight residual 180.00 151.24 28.76 0 5.00e+00 4.00e-02 3.31e+01 dihedral pdb=" CA HIS B 388 " pdb=" C HIS B 388 " pdb=" N GLY B 389 " pdb=" CA GLY B 389 " ideal model delta harmonic sigma weight residual 180.00 151.39 28.61 0 5.00e+00 4.00e-02 3.28e+01 dihedral pdb=" CA HIS D 388 " pdb=" C HIS D 388 " pdb=" N GLY D 389 " pdb=" CA GLY D 389 " ideal model delta harmonic sigma weight residual 180.00 151.69 28.31 0 5.00e+00 4.00e-02 3.21e+01 ... (remaining 2703 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.079: 305 0.079 - 0.157: 151 0.157 - 0.235: 24 0.235 - 0.313: 1 0.313 - 0.392: 5 Chirality restraints: 486 Sorted by residual: chirality pdb=" CA HIS D 388 " pdb=" N HIS D 388 " pdb=" C HIS D 388 " pdb=" CB HIS D 388 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.84e+00 chirality pdb=" CA HIS C 388 " pdb=" N HIS C 388 " pdb=" C HIS C 388 " pdb=" CB HIS C 388 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.45e+00 chirality pdb=" CA HIS B 388 " pdb=" N HIS B 388 " pdb=" C HIS B 388 " pdb=" CB HIS B 388 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.40e+00 ... (remaining 483 not shown) Planarity restraints: 888 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE C 378 " -0.227 2.00e-02 2.50e+03 9.08e-02 2.47e+02 pdb=" CG PHE C 378 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 PHE C 378 " 0.075 2.00e-02 2.50e+03 pdb=" CD2 PHE C 378 " 0.073 2.00e-02 2.50e+03 pdb=" CE1 PHE C 378 " 0.013 2.00e-02 2.50e+03 pdb=" CE2 PHE C 378 " 0.045 2.00e-02 2.50e+03 pdb=" CZ PHE C 378 " -0.036 2.00e-02 2.50e+03 pdb=" HD1 PHE C 378 " 0.113 2.00e-02 2.50e+03 pdb=" HD2 PHE C 378 " 0.053 2.00e-02 2.50e+03 pdb=" HE1 PHE C 378 " -0.025 2.00e-02 2.50e+03 pdb=" HE2 PHE C 378 " 0.024 2.00e-02 2.50e+03 pdb=" HZ PHE C 378 " -0.127 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 378 " -0.200 2.00e-02 2.50e+03 8.24e-02 2.04e+02 pdb=" CG PHE D 378 " 0.008 2.00e-02 2.50e+03 pdb=" CD1 PHE D 378 " 0.065 2.00e-02 2.50e+03 pdb=" CD2 PHE D 378 " 0.061 2.00e-02 2.50e+03 pdb=" CE1 PHE D 378 " 0.009 2.00e-02 2.50e+03 pdb=" CE2 PHE D 378 " 0.041 2.00e-02 2.50e+03 pdb=" CZ PHE D 378 " -0.042 2.00e-02 2.50e+03 pdb=" HD1 PHE D 378 " 0.109 2.00e-02 2.50e+03 pdb=" HD2 PHE D 378 " 0.045 2.00e-02 2.50e+03 pdb=" HE1 PHE D 378 " -0.014 2.00e-02 2.50e+03 pdb=" HE2 PHE D 378 " 0.039 2.00e-02 2.50e+03 pdb=" HZ PHE D 378 " -0.120 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS D 388 " -0.039 2.00e-02 2.50e+03 7.06e-02 4.99e+01 pdb=" N GLY D 389 " 0.122 2.00e-02 2.50e+03 pdb=" CA GLY D 389 " -0.035 2.00e-02 2.50e+03 pdb=" H GLY D 389 " -0.047 2.00e-02 2.50e+03 ... (remaining 885 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.17: 551 2.17 - 2.78: 9561 2.78 - 3.39: 15847 3.39 - 3.99: 21842 3.99 - 4.60: 29797 Nonbonded interactions: 77598 Sorted by model distance: nonbonded pdb=" HG SER F 413 " pdb=" OD2 ASP F 418 " model vdw 1.568 1.850 nonbonded pdb=" HG SER E 413 " pdb=" OD2 ASP E 418 " model vdw 1.574 1.850 nonbonded pdb=" HG SER B 413 " pdb=" OD2 ASP B 418 " model vdw 1.579 1.850 nonbonded pdb=" HG SER D 413 " pdb=" OD2 ASP D 418 " model vdw 1.592 1.850 nonbonded pdb=" HG SER A 413 " pdb=" OD2 ASP A 418 " model vdw 1.639 1.850 ... (remaining 77593 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 2.580 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: 0.090 Extract box with map and model: 12.710 Check model and map are aligned: 0.090 Set scattering table: 0.060 Process input model: 21.730 Find NCS groups from input model: 0.270 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:13.450 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7400 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.034 2934 Z= 0.756 Angle : 1.746 7.133 3978 Z= 1.129 Chirality : 0.092 0.392 486 Planarity : 0.011 0.081 516 Dihedral : 12.756 70.894 1068 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 1.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.69 % Favored : 95.31 % Rotamer: Outliers : 0.61 % Allowed : 3.03 % Favored : 96.36 % Cbeta Deviations : 0.81 % 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: -3.08 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.34 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS E 388 PHE 0.125 0.035 PHE C 378 TYR 0.027 0.009 TYR D 394 ARG 0.004 0.001 ARG A 406 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 140 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 138 time to evaluate : 0.469 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 406 ARG cc_start: 0.7410 (mmt90) cc_final: 0.7174 (mmt-90) outliers start: 2 outliers final: 0 residues processed: 140 average time/residue: 1.8539 time to fit residues: 267.1463 Evaluate side-chains 117 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 117 time to evaluate : 0.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 30 optimal weight: 5.9990 chunk 27 optimal weight: 2.9990 chunk 15 optimal weight: 1.9990 chunk 9 optimal weight: 1.9990 chunk 18 optimal weight: 5.9990 chunk 14 optimal weight: 0.9990 chunk 28 optimal weight: 0.9990 chunk 10 optimal weight: 1.9990 chunk 17 optimal weight: 5.9990 chunk 21 optimal weight: 0.9980 chunk 32 optimal weight: 2.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.3733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 2934 Z= 0.173 Angle : 0.649 6.582 3978 Z= 0.335 Chirality : 0.047 0.131 486 Planarity : 0.003 0.013 516 Dihedral : 8.044 27.810 408 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 2.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.91 % Allowed : 12.73 % Favored : 86.36 % 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: -3.06 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.32 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS D 407 PHE 0.015 0.002 PHE C 378 TYR 0.013 0.002 TYR C 394 ARG 0.003 0.001 ARG B 406 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 125 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 122 time to evaluate : 0.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 406 ARG cc_start: 0.7403 (mmt90) cc_final: 0.7158 (mmt-90) REVERT: B 431 GLU cc_start: 0.7471 (mm-30) cc_final: 0.7226 (mp0) REVERT: C 431 GLU cc_start: 0.7492 (mm-30) cc_final: 0.7262 (mp0) outliers start: 3 outliers final: 0 residues processed: 122 average time/residue: 2.1311 time to fit residues: 266.8122 Evaluate side-chains 111 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 111 time to evaluate : 0.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 18 optimal weight: 10.0000 chunk 10 optimal weight: 5.9990 chunk 27 optimal weight: 3.9990 chunk 22 optimal weight: 7.9990 chunk 9 optimal weight: 0.9990 chunk 32 optimal weight: 0.2980 chunk 35 optimal weight: 7.9990 chunk 29 optimal weight: 5.9990 chunk 11 optimal weight: 1.9990 chunk 26 optimal weight: 3.9990 chunk 24 optimal weight: 3.9990 overall best weight: 2.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 381 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7578 moved from start: 0.4321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 2934 Z= 0.221 Angle : 0.666 6.850 3978 Z= 0.339 Chirality : 0.046 0.131 486 Planarity : 0.003 0.023 516 Dihedral : 7.546 25.202 408 Min Nonbonded Distance : 2.269 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.21 % Allowed : 16.36 % Favored : 82.42 % 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: -3.14 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.38 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS D 407 PHE 0.012 0.003 PHE C 378 TYR 0.012 0.002 TYR C 394 ARG 0.002 0.000 ARG F 406 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 118 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 114 time to evaluate : 0.494 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7589 (mtt-85) cc_final: 0.6781 (mmt180) REVERT: B 431 GLU cc_start: 0.7477 (mm-30) cc_final: 0.7220 (mp0) REVERT: C 431 GLU cc_start: 0.7519 (mm-30) cc_final: 0.7297 (mp0) REVERT: E 380 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7213 (tm-30) outliers start: 4 outliers final: 2 residues processed: 115 average time/residue: 2.2213 time to fit residues: 261.8548 Evaluate side-chains 109 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 106 time to evaluate : 0.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 386 THR Chi-restraints excluded: chain C residue 433 SER Chi-restraints excluded: chain E residue 380 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 16 optimal weight: 4.9990 chunk 3 optimal weight: 3.9990 chunk 15 optimal weight: 1.9990 chunk 21 optimal weight: 3.9990 chunk 32 optimal weight: 3.9990 chunk 34 optimal weight: 4.9990 chunk 17 optimal weight: 7.9990 chunk 31 optimal weight: 7.9990 chunk 9 optimal weight: 0.7980 chunk 28 optimal weight: 5.9990 chunk 19 optimal weight: 0.9990 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 424 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 381 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.4692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2934 Z= 0.222 Angle : 0.647 6.074 3978 Z= 0.328 Chirality : 0.045 0.130 486 Planarity : 0.002 0.012 516 Dihedral : 7.444 26.088 408 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 2.12 % Allowed : 18.48 % Favored : 79.39 % 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: -3.17 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.41 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS C 407 PHE 0.011 0.003 PHE C 378 TYR 0.012 0.002 TYR C 394 ARG 0.001 0.000 ARG A 406 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 118 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 111 time to evaluate : 0.467 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7589 (mtt-85) cc_final: 0.6781 (mmt180) REVERT: B 431 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7247 (mp0) REVERT: C 383 LYS cc_start: 0.7465 (mtmm) cc_final: 0.7247 (mmmt) REVERT: C 431 GLU cc_start: 0.7497 (mm-30) cc_final: 0.7284 (mp0) REVERT: E 380 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7246 (tm-30) REVERT: E 414 THR cc_start: 0.8818 (OUTLIER) cc_final: 0.8401 (m) outliers start: 7 outliers final: 3 residues processed: 111 average time/residue: 2.3092 time to fit residues: 262.6713 Evaluate side-chains 108 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 103 time to evaluate : 0.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 386 THR Chi-restraints excluded: chain C residue 386 THR Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Chi-restraints excluded: chain E residue 414 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 0 optimal weight: 10.0000 chunk 25 optimal weight: 2.9990 chunk 14 optimal weight: 5.9990 chunk 29 optimal weight: 9.9990 chunk 24 optimal weight: 10.0000 chunk 17 optimal weight: 2.9990 chunk 31 optimal weight: 4.9990 chunk 8 optimal weight: 6.9990 chunk 11 optimal weight: 0.9980 chunk 6 optimal weight: 5.9990 chunk 20 optimal weight: 0.5980 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 388 HIS D 388 HIS E 381 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.4843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 2934 Z= 0.231 Angle : 0.661 6.248 3978 Z= 0.333 Chirality : 0.045 0.130 486 Planarity : 0.002 0.012 516 Dihedral : 7.325 24.899 408 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.52 % Allowed : 19.70 % Favored : 78.79 % 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: -3.18 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.42 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS D 407 PHE 0.011 0.003 PHE C 378 TYR 0.013 0.002 TYR F 394 ARG 0.002 0.000 ARG C 406 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 114 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 109 time to evaluate : 0.502 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 383 LYS cc_start: 0.7465 (mttm) cc_final: 0.7196 (mmmt) REVERT: A 406 ARG cc_start: 0.7601 (mtt-85) cc_final: 0.6747 (mmm160) REVERT: B 431 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7176 (mp0) REVERT: C 383 LYS cc_start: 0.7392 (mtmm) cc_final: 0.7181 (mmmt) REVERT: C 406 ARG cc_start: 0.7504 (mtt180) cc_final: 0.6915 (mmt180) REVERT: C 431 GLU cc_start: 0.7479 (mm-30) cc_final: 0.7266 (mp0) REVERT: E 380 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7241 (tm-30) outliers start: 5 outliers final: 4 residues processed: 109 average time/residue: 2.2535 time to fit residues: 251.7566 Evaluate side-chains 107 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 102 time to evaluate : 0.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 386 THR Chi-restraints excluded: chain C residue 386 THR Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 8 optimal weight: 5.9990 chunk 34 optimal weight: 5.9990 chunk 28 optimal weight: 4.9990 chunk 16 optimal weight: 2.9990 chunk 2 optimal weight: 0.8980 chunk 11 optimal weight: 10.0000 chunk 18 optimal weight: 10.0000 chunk 33 optimal weight: 3.9990 chunk 3 optimal weight: 3.9990 chunk 19 optimal weight: 5.9990 chunk 25 optimal weight: 0.5980 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 388 HIS E 381 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7591 moved from start: 0.4930 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 2934 Z= 0.230 Angle : 0.655 5.966 3978 Z= 0.332 Chirality : 0.045 0.129 486 Planarity : 0.002 0.012 516 Dihedral : 7.293 25.531 408 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 2.12 % Allowed : 18.79 % Favored : 79.09 % 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: -3.17 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.41 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS D 407 PHE 0.010 0.003 PHE C 378 TYR 0.014 0.002 TYR F 394 ARG 0.001 0.000 ARG C 379 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 115 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 108 time to evaluate : 0.435 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7613 (mtt-85) cc_final: 0.6783 (mmt180) REVERT: B 431 GLU cc_start: 0.7473 (mm-30) cc_final: 0.7170 (mp0) REVERT: C 383 LYS cc_start: 0.7451 (mtmm) cc_final: 0.7227 (mmmt) REVERT: C 406 ARG cc_start: 0.7490 (mtt180) cc_final: 0.6881 (mmt180) REVERT: C 431 GLU cc_start: 0.7467 (mm-30) cc_final: 0.7250 (mp0) REVERT: D 406 ARG cc_start: 0.7526 (mmt-90) cc_final: 0.7205 (mtt180) REVERT: E 380 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7249 (tm-30) REVERT: F 380 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7247 (tm-30) outliers start: 7 outliers final: 4 residues processed: 109 average time/residue: 2.2962 time to fit residues: 256.5416 Evaluate side-chains 109 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 103 time to evaluate : 0.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 386 THR Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Chi-restraints excluded: chain E residue 414 THR Chi-restraints excluded: chain F residue 380 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 19 optimal weight: 5.9990 chunk 29 optimal weight: 6.9990 chunk 34 optimal weight: 4.9990 chunk 21 optimal weight: 4.9990 chunk 16 optimal weight: 1.9990 chunk 13 optimal weight: 0.9990 chunk 20 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 6 optimal weight: 10.0000 chunk 22 optimal weight: 0.8980 chunk 23 optimal weight: 7.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 381 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.5059 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 2934 Z= 0.212 Angle : 0.643 5.898 3978 Z= 0.324 Chirality : 0.045 0.129 486 Planarity : 0.002 0.019 516 Dihedral : 7.160 24.650 408 Min Nonbonded Distance : 2.237 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.52 % Allowed : 20.00 % Favored : 78.48 % 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: -3.17 (0.30), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.41 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS D 407 PHE 0.009 0.003 PHE D 378 TYR 0.014 0.002 TYR F 394 ARG 0.004 0.000 ARG D 379 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 113 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 108 time to evaluate : 0.480 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7608 (mtt-85) cc_final: 0.6794 (mmt180) REVERT: B 431 GLU cc_start: 0.7468 (mm-30) cc_final: 0.7255 (mp0) REVERT: C 383 LYS cc_start: 0.7462 (mtmm) cc_final: 0.7245 (mmmt) REVERT: C 406 ARG cc_start: 0.7491 (mtt180) cc_final: 0.6904 (mmt180) REVERT: C 431 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7233 (mp0) REVERT: D 406 ARG cc_start: 0.7525 (mmt-90) cc_final: 0.7203 (mtt180) REVERT: E 380 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7260 (tm-30) outliers start: 5 outliers final: 3 residues processed: 108 average time/residue: 2.3520 time to fit residues: 260.4345 Evaluate side-chains 109 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 105 time to evaluate : 0.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Chi-restraints excluded: chain E residue 414 THR Chi-restraints excluded: chain F residue 386 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 17 optimal weight: 7.9990 chunk 3 optimal weight: 3.9990 chunk 27 optimal weight: 2.9990 chunk 31 optimal weight: 6.9990 chunk 33 optimal weight: 3.9990 chunk 30 optimal weight: 6.9990 chunk 32 optimal weight: 0.8980 chunk 19 optimal weight: 0.8980 chunk 14 optimal weight: 0.0170 chunk 25 optimal weight: 10.0000 chunk 9 optimal weight: 0.8980 overall best weight: 1.1420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 381 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7550 moved from start: 0.5159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 2934 Z= 0.155 Angle : 0.602 5.393 3978 Z= 0.301 Chirality : 0.046 0.129 486 Planarity : 0.002 0.014 516 Dihedral : 6.880 24.386 408 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.52 % Allowed : 19.70 % Favored : 78.79 % 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: -3.12 (0.31), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.37 (0.24), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS D 407 PHE 0.007 0.002 PHE E 378 TYR 0.015 0.002 TYR C 394 ARG 0.004 0.000 ARG D 379 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 113 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 108 time to evaluate : 0.484 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7607 (mtt-85) cc_final: 0.6802 (mmt180) REVERT: B 431 GLU cc_start: 0.7436 (mm-30) cc_final: 0.7199 (mp0) REVERT: C 383 LYS cc_start: 0.7425 (mtmm) cc_final: 0.7203 (mmmt) REVERT: C 406 ARG cc_start: 0.7470 (mtt180) cc_final: 0.6872 (mmt180) REVERT: D 406 ARG cc_start: 0.7498 (mmt-90) cc_final: 0.7184 (mtt180) REVERT: E 380 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7267 (tm-30) REVERT: E 414 THR cc_start: 0.8773 (OUTLIER) cc_final: 0.8346 (m) REVERT: F 380 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7240 (tm-30) outliers start: 5 outliers final: 1 residues processed: 109 average time/residue: 2.3852 time to fit residues: 266.2982 Evaluate side-chains 108 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 104 time to evaluate : 0.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Chi-restraints excluded: chain E residue 414 THR Chi-restraints excluded: chain F residue 380 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 29 optimal weight: 6.9990 chunk 30 optimal weight: 2.9990 chunk 32 optimal weight: 4.9990 chunk 21 optimal weight: 4.9990 chunk 34 optimal weight: 4.9990 chunk 20 optimal weight: 0.9980 chunk 16 optimal weight: 1.9990 chunk 23 optimal weight: 10.0000 chunk 35 optimal weight: 6.9990 chunk 33 optimal weight: 1.9990 chunk 28 optimal weight: 0.6980 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 424 GLN E 381 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7566 moved from start: 0.5233 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2934 Z= 0.194 Angle : 0.647 5.892 3978 Z= 0.321 Chirality : 0.045 0.128 486 Planarity : 0.003 0.027 516 Dihedral : 6.904 23.380 408 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 4.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 1.21 % Allowed : 21.52 % Favored : 77.27 % 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: -3.10 (0.31), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.36 (0.24), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS D 407 PHE 0.009 0.002 PHE E 378 TYR 0.015 0.002 TYR C 394 ARG 0.002 0.000 ARG C 379 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 108 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 104 time to evaluate : 0.485 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7611 (mtt-85) cc_final: 0.6801 (mmt180) REVERT: C 383 LYS cc_start: 0.7452 (mtmm) cc_final: 0.7237 (mmmt) REVERT: C 406 ARG cc_start: 0.7475 (mtt180) cc_final: 0.6895 (mmt180) REVERT: D 406 ARG cc_start: 0.7491 (mmt-90) cc_final: 0.7188 (mtt180) REVERT: E 380 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7247 (tm-30) outliers start: 4 outliers final: 2 residues processed: 105 average time/residue: 2.4856 time to fit residues: 267.0893 Evaluate side-chains 107 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 104 time to evaluate : 0.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Chi-restraints excluded: chain E residue 414 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 2 optimal weight: 5.9990 chunk 22 optimal weight: 2.9990 chunk 17 optimal weight: 6.9990 chunk 30 optimal weight: 5.9990 chunk 8 optimal weight: 0.7980 chunk 26 optimal weight: 0.9980 chunk 4 optimal weight: 4.9990 chunk 7 optimal weight: 6.9990 chunk 28 optimal weight: 5.9990 chunk 11 optimal weight: 9.9990 chunk 29 optimal weight: 3.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 424 GLN E 381 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7588 moved from start: 0.5291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 2934 Z= 0.259 Angle : 0.693 5.596 3978 Z= 0.349 Chirality : 0.046 0.125 486 Planarity : 0.003 0.019 516 Dihedral : 7.124 24.218 408 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 5.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.91 % Allowed : 22.12 % Favored : 76.97 % 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: -3.13 (0.31), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.38 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS D 407 PHE 0.010 0.003 PHE D 378 TYR 0.016 0.002 TYR C 394 ARG 0.004 0.000 ARG C 379 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 768 Ramachandran restraints generated. 384 Oldfield, 0 Emsley, 384 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Residue ALA 382 is missing expected H atoms. Skipping. Evaluate side-chains 106 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 103 time to evaluate : 0.509 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 406 ARG cc_start: 0.7615 (mtt-85) cc_final: 0.6795 (mmt180) REVERT: C 406 ARG cc_start: 0.7488 (mtt180) cc_final: 0.6904 (mmt180) REVERT: D 406 ARG cc_start: 0.7505 (mmt-90) cc_final: 0.7201 (mtt180) REVERT: E 380 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7230 (tm-30) REVERT: E 414 THR cc_start: 0.8831 (t) cc_final: 0.8410 (m) outliers start: 3 outliers final: 1 residues processed: 103 average time/residue: 2.4123 time to fit residues: 254.3789 Evaluate side-chains 103 residues out of total 330 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 101 time to evaluate : 0.490 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 380 GLU Chi-restraints excluded: chain E residue 386 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 36 random chunks: chunk 3 optimal weight: 3.9990 chunk 5 optimal weight: 5.9990 chunk 25 optimal weight: 0.0010 chunk 1 optimal weight: 2.9990 chunk 20 optimal weight: 6.9990 chunk 32 optimal weight: 0.9990 chunk 19 optimal weight: 7.9990 chunk 24 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 22 optimal weight: 4.9990 chunk 21 optimal weight: 1.9990 overall best weight: 1.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 424 GLN B 381 ASN E 381 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4825 r_free = 0.4825 target = 0.218036 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4532 r_free = 0.4532 target = 0.184479 restraints weight = 5443.451| |-----------------------------------------------------------------------------| r_work (start): 0.4515 rms_B_bonded: 1.34 r_work: 0.4386 rms_B_bonded: 1.42 restraints_weight: 0.5000 r_work: 0.4301 rms_B_bonded: 2.38 restraints_weight: 0.2500 r_work (final): 0.4301 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.5359 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 2934 Z= 0.211 Angle : 0.644 5.482 3978 Z= 0.324 Chirality : 0.045 0.126 486 Planarity : 0.003 0.022 516 Dihedral : 7.007 23.908 408 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 5.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 0.91 % Allowed : 21.52 % Favored : 77.58 % 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: -3.14 (0.31), residues: 384 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.38 (0.23), residues: 384 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS D 407 PHE 0.009 0.003 PHE E 378 TYR 0.015 0.002 TYR C 394 ARG 0.003 0.000 ARG C 379 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5111.08 seconds wall clock time: 89 minutes 20.42 seconds (5360.42 seconds total)