Starting phenix.real_space_refine on Tue Sep 24 16:19:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vgf_31967/09_2024/7vgf_31967.cif" } resolution = 3.3 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= -0.001 sd= 0.059 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: 6 Type Number sf(0) Gaussians P 6 5.49 5 Mg 2 5.21 5 S 20 5.16 5 C 5284 2.51 5 N 1412 2.21 5 O 1556 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 8280 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 550, 4108 Classifications: {'peptide': 550} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 13, 'TRANS': 536} Chain breaks: 1 Unresolved non-hydrogen bonds: 127 Unresolved non-hydrogen angles: 150 Unresolved non-hydrogen dihedrals: 109 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 5, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 59 Chain: "B" Number of atoms: 4108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 550, 4108 Classifications: {'peptide': 550} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 13, 'TRANS': 536} Chain breaks: 1 Unresolved non-hydrogen bonds: 127 Unresolved non-hydrogen angles: 150 Unresolved non-hydrogen dihedrals: 109 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 5, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 59 Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ANP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 4.69, per 1000 atoms: 0.57 Number of scatterers: 8280 At special positions: 0 Unit cell: (110.526, 67.938, 133.848, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 20 16.00 P 6 15.00 Mg 2 11.99 O 1556 8.00 N 1412 7.00 C 5284 6.00 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.26 Conformation dependent library (CDL) restraints added in 941.4 milliseconds 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2020 Finding SS restraints... Secondary structure from input PDB file: 40 helices and 6 sheets defined 69.8% alpha, 7.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.99 Creating SS restraints... Processing helix chain 'A' and resid 133 through 171 removed outlier: 3.642A pdb=" N ARG A 137 " --> pdb=" O ARG A 133 " (cutoff:3.500A) Proline residue: A 158 - end of helix Processing helix chain 'A' and resid 186 through 234 Processing helix chain 'A' and resid 237 through 244 removed outlier: 3.745A pdb=" N HIS A 241 " --> pdb=" O ASP A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 247 through 289 removed outlier: 4.163A pdb=" N LYS A 251 " --> pdb=" O GLY A 247 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N LEU A 272 " --> pdb=" O VAL A 268 " (cutoff:3.500A) Proline residue: A 273 - end of helix Processing helix chain 'A' and resid 290 through 339 removed outlier: 3.814A pdb=" N ALA A 294 " --> pdb=" O GLY A 290 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ARG A 313 " --> pdb=" O VAL A 309 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N TRP A 314 " --> pdb=" O ALA A 310 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N PHE A 318 " --> pdb=" O TRP A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 339 through 346 Processing helix chain 'A' and resid 349 through 402 removed outlier: 3.870A pdb=" N ALA A 353 " --> pdb=" O GLU A 349 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ALA A 366 " --> pdb=" O THR A 362 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA A 402 " --> pdb=" O GLN A 398 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 422 removed outlier: 3.686A pdb=" N VAL A 413 " --> pdb=" O ASP A 409 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 432 removed outlier: 3.668A pdb=" N GLY A 428 " --> pdb=" O LEU A 424 " (cutoff:3.500A) Processing helix chain 'A' and resid 433 through 450 Processing helix chain 'A' and resid 512 through 519 Processing helix chain 'A' and resid 537 through 539 No H-bonds generated for 'chain 'A' and resid 537 through 539' Processing helix chain 'A' and resid 540 through 547 removed outlier: 3.560A pdb=" N LEU A 544 " --> pdb=" O SER A 540 " (cutoff:3.500A) Processing helix chain 'A' and resid 562 through 568 Processing helix chain 'A' and resid 574 through 585 Processing helix chain 'A' and resid 587 through 594 Processing helix chain 'A' and resid 610 through 626 removed outlier: 3.647A pdb=" N LYS A 614 " --> pdb=" O SER A 610 " (cutoff:3.500A) Processing helix chain 'A' and resid 640 through 656 removed outlier: 3.788A pdb=" N LYS A 656 " --> pdb=" O LYS A 652 " (cutoff:3.500A) Processing helix chain 'A' and resid 666 through 671 removed outlier: 3.647A pdb=" N VAL A 670 " --> pdb=" O ARG A 666 " (cutoff:3.500A) Processing helix chain 'A' and resid 689 through 693 Processing helix chain 'B' and resid 133 through 171 removed outlier: 3.642A pdb=" N ARG B 137 " --> pdb=" O ARG B 133 " (cutoff:3.500A) Proline residue: B 158 - end of helix Processing helix chain 'B' and resid 186 through 234 Processing helix chain 'B' and resid 237 through 244 removed outlier: 3.746A pdb=" N HIS B 241 " --> pdb=" O ASP B 237 " (cutoff:3.500A) Processing helix chain 'B' and resid 247 through 289 removed outlier: 4.163A pdb=" N LYS B 251 " --> pdb=" O GLY B 247 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N LEU B 272 " --> pdb=" O VAL B 268 " (cutoff:3.500A) Proline residue: B 273 - end of helix Processing helix chain 'B' and resid 290 through 339 removed outlier: 3.814A pdb=" N ALA B 294 " --> pdb=" O GLY B 290 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ARG B 313 " --> pdb=" O VAL B 309 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TRP B 314 " --> pdb=" O ALA B 310 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N PHE B 318 " --> pdb=" O TRP B 314 " (cutoff:3.500A) Processing helix chain 'B' and resid 339 through 346 Processing helix chain 'B' and resid 349 through 402 removed outlier: 3.870A pdb=" N ALA B 353 " --> pdb=" O GLU B 349 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ALA B 366 " --> pdb=" O THR B 362 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA B 402 " --> pdb=" O GLN B 398 " (cutoff:3.500A) Processing helix chain 'B' and resid 409 through 422 removed outlier: 3.686A pdb=" N VAL B 413 " --> pdb=" O ASP B 409 " (cutoff:3.500A) Processing helix chain 'B' and resid 423 through 432 removed outlier: 3.668A pdb=" N GLY B 428 " --> pdb=" O LEU B 424 " (cutoff:3.500A) Processing helix chain 'B' and resid 433 through 450 Processing helix chain 'B' and resid 512 through 519 Processing helix chain 'B' and resid 537 through 539 No H-bonds generated for 'chain 'B' and resid 537 through 539' Processing helix chain 'B' and resid 540 through 547 removed outlier: 3.559A pdb=" N LEU B 544 " --> pdb=" O SER B 540 " (cutoff:3.500A) Processing helix chain 'B' and resid 562 through 568 Processing helix chain 'B' and resid 574 through 585 Processing helix chain 'B' and resid 587 through 594 Processing helix chain 'B' and resid 610 through 626 removed outlier: 3.648A pdb=" N LYS B 614 " --> pdb=" O SER B 610 " (cutoff:3.500A) Processing helix chain 'B' and resid 640 through 656 removed outlier: 3.789A pdb=" N LYS B 656 " --> pdb=" O LYS B 652 " (cutoff:3.500A) Processing helix chain 'B' and resid 666 through 671 removed outlier: 3.646A pdb=" N VAL B 670 " --> pdb=" O ARG B 666 " (cutoff:3.500A) Processing helix chain 'B' and resid 689 through 693 Processing sheet with id=AA1, first strand: chain 'A' and resid 488 through 491 removed outlier: 5.702A pdb=" N VAL A 477 " --> pdb=" O GLY A 490 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N VAL A 477 " --> pdb=" O LYS A 526 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N LYS A 526 " --> pdb=" O VAL A 477 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 548 through 551 removed outlier: 6.489A pdb=" N VAL A 501 " --> pdb=" O PHE A 662 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LYS A 500 " --> pdb=" O GLU A 675 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE A 677 " --> pdb=" O LYS A 500 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA A 502 " --> pdb=" O ILE A 677 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N LEU A 679 " --> pdb=" O ALA A 502 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N VAL A 504 " --> pdb=" O LEU A 679 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU A 686 " --> pdb=" O VAL A 678 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N ASP A 680 " --> pdb=" O VAL A 684 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N VAL A 684 " --> pdb=" O ASP A 680 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 560 through 561 Processing sheet with id=AA4, first strand: chain 'B' and resid 488 through 491 removed outlier: 5.703A pdb=" N VAL B 477 " --> pdb=" O GLY B 490 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N VAL B 477 " --> pdb=" O LYS B 526 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N LYS B 526 " --> pdb=" O VAL B 477 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 548 through 551 removed outlier: 6.489A pdb=" N VAL B 501 " --> pdb=" O PHE B 662 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N LYS B 500 " --> pdb=" O GLU B 675 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N ILE B 677 " --> pdb=" O LYS B 500 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N ALA B 502 " --> pdb=" O ILE B 677 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N LEU B 679 " --> pdb=" O ALA B 502 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N VAL B 504 " --> pdb=" O LEU B 679 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU B 686 " --> pdb=" O VAL B 678 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ASP B 680 " --> pdb=" O VAL B 684 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N VAL B 684 " --> pdb=" O ASP B 680 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 560 through 561 610 hydrogen bonds defined for protein. 1794 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: 2.69 Time building geometry restraints manager: 2.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2690 1.34 - 1.46: 1056 1.46 - 1.57: 4627 1.57 - 1.69: 8 1.69 - 1.81: 41 Bond restraints: 8422 Sorted by residual: bond pdb=" O3A ANP B 901 " pdb=" PB ANP B 901 " ideal model delta sigma weight residual 1.700 1.556 0.144 2.00e-02 2.50e+03 5.17e+01 bond pdb=" N3B ANP B 901 " pdb=" PG ANP B 901 " ideal model delta sigma weight residual 1.795 1.692 0.103 2.00e-02 2.50e+03 2.64e+01 bond pdb=" O3A ANP A 901 " pdb=" PB ANP A 901 " ideal model delta sigma weight residual 1.700 1.609 0.091 2.00e-02 2.50e+03 2.06e+01 bond pdb=" C4 ANP A 901 " pdb=" C5 ANP A 901 " ideal model delta sigma weight residual 1.387 1.471 -0.084 2.00e-02 2.50e+03 1.75e+01 bond pdb=" N3B ANP A 901 " pdb=" PB ANP A 901 " ideal model delta sigma weight residual 1.669 1.750 -0.081 2.00e-02 2.50e+03 1.66e+01 ... (remaining 8417 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.29: 11358 3.29 - 6.59: 87 6.59 - 9.88: 15 9.88 - 13.17: 1 13.17 - 16.46: 1 Bond angle restraints: 11462 Sorted by residual: angle pdb=" PB ANP B 901 " pdb=" N3B ANP B 901 " pdb=" PG ANP B 901 " ideal model delta sigma weight residual 126.95 110.49 16.46 3.00e+00 1.11e-01 3.01e+01 angle pdb=" N GLU B 604 " pdb=" CA GLU B 604 " pdb=" C GLU B 604 " ideal model delta sigma weight residual 111.07 106.69 4.38 1.07e+00 8.73e-01 1.68e+01 angle pdb=" N GLU A 604 " pdb=" CA GLU A 604 " pdb=" C GLU A 604 " ideal model delta sigma weight residual 111.07 106.71 4.36 1.07e+00 8.73e-01 1.66e+01 angle pdb=" N VAL A 450 " pdb=" CA VAL A 450 " pdb=" C VAL A 450 " ideal model delta sigma weight residual 112.98 108.30 4.68 1.25e+00 6.40e-01 1.40e+01 angle pdb=" N VAL B 450 " pdb=" CA VAL B 450 " pdb=" C VAL B 450 " ideal model delta sigma weight residual 112.98 108.33 4.65 1.25e+00 6.40e-01 1.38e+01 ... (remaining 11457 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.29: 4665 22.29 - 44.58: 279 44.58 - 66.87: 33 66.87 - 89.16: 12 89.16 - 111.45: 1 Dihedral angle restraints: 4990 sinusoidal: 1836 harmonic: 3154 Sorted by residual: dihedral pdb=" O1A ANP A 901 " pdb=" O3A ANP A 901 " pdb=" PA ANP A 901 " pdb=" PB ANP A 901 " ideal model delta sinusoidal sigma weight residual 83.11 -165.44 -111.45 1 3.00e+01 1.11e-03 1.46e+01 dihedral pdb=" CA ARG A 520 " pdb=" C ARG A 520 " pdb=" N PHE A 521 " pdb=" CA PHE A 521 " ideal model delta harmonic sigma weight residual 180.00 162.99 17.01 0 5.00e+00 4.00e-02 1.16e+01 dihedral pdb=" CA ARG B 520 " pdb=" C ARG B 520 " pdb=" N PHE B 521 " pdb=" CA PHE B 521 " ideal model delta harmonic sigma weight residual 180.00 163.02 16.98 0 5.00e+00 4.00e-02 1.15e+01 ... (remaining 4987 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 1118 0.050 - 0.100: 225 0.100 - 0.151: 28 0.151 - 0.201: 2 0.201 - 0.251: 1 Chirality restraints: 1374 Sorted by residual: chirality pdb=" C3' ANP B 901 " pdb=" C2' ANP B 901 " pdb=" C4' ANP B 901 " pdb=" O3' ANP B 901 " both_signs ideal model delta sigma weight residual False -2.36 -2.61 0.25 2.00e-01 2.50e+01 1.58e+00 chirality pdb=" C3' ANP A 901 " pdb=" C2' ANP A 901 " pdb=" C4' ANP A 901 " pdb=" O3' ANP A 901 " both_signs ideal model delta sigma weight residual False -2.36 -2.55 0.19 2.00e-01 2.50e+01 9.15e-01 chirality pdb=" C2' ANP A 901 " pdb=" C1' ANP A 901 " pdb=" C3' ANP A 901 " pdb=" O2' ANP A 901 " both_signs ideal model delta sigma weight residual False -2.72 -2.55 -0.18 2.00e-01 2.50e+01 7.95e-01 ... (remaining 1371 not shown) Planarity restraints: 1456 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR B 466 " 0.028 5.00e-02 4.00e+02 4.28e-02 2.93e+00 pdb=" N PRO B 467 " -0.074 5.00e-02 4.00e+02 pdb=" CA PRO B 467 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO B 467 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR A 466 " -0.028 5.00e-02 4.00e+02 4.27e-02 2.92e+00 pdb=" N PRO A 467 " 0.074 5.00e-02 4.00e+02 pdb=" CA PRO A 467 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 467 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE B 222 " -0.008 2.00e-02 2.50e+03 1.52e-02 2.32e+00 pdb=" C ILE B 222 " 0.026 2.00e-02 2.50e+03 pdb=" O ILE B 222 " -0.010 2.00e-02 2.50e+03 pdb=" N ARG B 223 " -0.009 2.00e-02 2.50e+03 ... (remaining 1453 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.65: 97 2.65 - 3.21: 8143 3.21 - 3.77: 12822 3.77 - 4.34: 16458 4.34 - 4.90: 27071 Nonbonded interactions: 64591 Sorted by model distance: nonbonded pdb=" OG SER B 512 " pdb="MG MG B 902 " model vdw 2.083 2.170 nonbonded pdb=" OG SER A 512 " pdb="MG MG A 902 " model vdw 2.084 2.170 nonbonded pdb=" O1G ANP B 901 " pdb="MG MG B 902 " model vdw 2.120 2.170 nonbonded pdb=" OG1 THR B 636 " pdb=" O2G ANP B 901 " model vdw 2.210 3.040 nonbonded pdb=" OG SER B 610 " pdb=" OE1 GLU B 613 " model vdw 2.259 3.040 ... (remaining 64586 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' selection = chain 'B' } 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: 0.940 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: 0.070 Set scattering table: 0.080 Process input model: 21.450 Find NCS groups from input model: 0.240 Set up NCS constraints: 0.040 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:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7182 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 0.144 8422 Z= 0.293 Angle : 0.696 16.463 11462 Z= 0.346 Chirality : 0.040 0.251 1374 Planarity : 0.003 0.043 1456 Dihedral : 14.500 111.448 2970 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 0.24 % Allowed : 0.00 % Favored : 99.76 % 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: 2.62 (0.26), residues: 1092 helix: 2.84 (0.19), residues: 724 sheet: 1.10 (0.67), residues: 54 loop : -0.91 (0.37), residues: 314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP B 314 HIS 0.002 0.000 HIS A 234 PHE 0.020 0.002 PHE B 214 TYR 0.009 0.001 TYR A 196 ARG 0.003 0.000 ARG B 224 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 189 time to evaluate : 0.799 Fit side-chains revert: symmetry clash REVERT: A 324 LYS cc_start: 0.8592 (tmmt) cc_final: 0.7919 (ttmm) REVERT: A 559 HIS cc_start: 0.7897 (t-90) cc_final: 0.7455 (t-90) REVERT: B 225 ILE cc_start: 0.8485 (mp) cc_final: 0.8270 (mp) REVERT: B 260 ILE cc_start: 0.7685 (mm) cc_final: 0.7458 (tt) REVERT: B 324 LYS cc_start: 0.8484 (tmmt) cc_final: 0.7915 (ttmt) REVERT: B 327 ASN cc_start: 0.8425 (t0) cc_final: 0.8142 (t0) REVERT: B 392 ILE cc_start: 0.8159 (tp) cc_final: 0.7817 (tt) REVERT: B 559 HIS cc_start: 0.7930 (t-90) cc_final: 0.7507 (t-90) REVERT: B 663 ILE cc_start: 0.7571 (mt) cc_final: 0.7331 (mt) outliers start: 2 outliers final: 1 residues processed: 191 average time/residue: 0.2129 time to fit residues: 54.7441 Evaluate side-chains 130 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 129 time to evaluate : 0.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 223 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 92 optimal weight: 0.8980 chunk 83 optimal weight: 2.9990 chunk 46 optimal weight: 0.6980 chunk 28 optimal weight: 4.9990 chunk 56 optimal weight: 0.5980 chunk 44 optimal weight: 0.5980 chunk 86 optimal weight: 1.9990 chunk 33 optimal weight: 0.7980 chunk 52 optimal weight: 0.5980 chunk 64 optimal weight: 2.9990 chunk 99 optimal weight: 2.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 381 GLN B 381 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7261 moved from start: 0.1366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8422 Z= 0.180 Angle : 0.517 5.065 11462 Z= 0.273 Chirality : 0.039 0.134 1374 Planarity : 0.003 0.032 1456 Dihedral : 7.824 95.008 1250 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 1.43 % Allowed : 9.31 % Favored : 89.26 % 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: 2.81 (0.26), residues: 1092 helix: 2.98 (0.19), residues: 726 sheet: 1.56 (0.66), residues: 50 loop : -0.92 (0.35), residues: 316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP A 314 HIS 0.003 0.001 HIS A 657 PHE 0.015 0.001 PHE B 214 TYR 0.011 0.001 TYR B 196 ARG 0.005 0.000 ARG B 223 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 134 time to evaluate : 0.817 Fit side-chains revert: symmetry clash REVERT: A 324 LYS cc_start: 0.8553 (tmmt) cc_final: 0.7953 (ttmm) REVERT: A 339 ASN cc_start: 0.7929 (m-40) cc_final: 0.7563 (m-40) REVERT: A 559 HIS cc_start: 0.7948 (t-90) cc_final: 0.7618 (t-90) REVERT: B 257 THR cc_start: 0.8225 (p) cc_final: 0.7965 (p) REVERT: B 324 LYS cc_start: 0.8431 (tmmt) cc_final: 0.7941 (ttmt) REVERT: B 327 ASN cc_start: 0.8420 (t0) cc_final: 0.8129 (t0) REVERT: B 392 ILE cc_start: 0.8180 (tp) cc_final: 0.7867 (tt) REVERT: B 559 HIS cc_start: 0.7914 (t-90) cc_final: 0.7605 (t-90) REVERT: B 633 ASP cc_start: 0.7432 (t0) cc_final: 0.7037 (m-30) outliers start: 12 outliers final: 9 residues processed: 138 average time/residue: 0.1726 time to fit residues: 34.2791 Evaluate side-chains 134 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 125 time to evaluate : 0.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 222 ILE Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain B residue 222 ILE Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 387 VAL Chi-restraints excluded: chain B residue 544 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 55 optimal weight: 9.9990 chunk 31 optimal weight: 1.9990 chunk 83 optimal weight: 2.9990 chunk 68 optimal weight: 1.9990 chunk 27 optimal weight: 1.9990 chunk 100 optimal weight: 1.9990 chunk 108 optimal weight: 2.9990 chunk 89 optimal weight: 3.9990 chunk 99 optimal weight: 0.3980 chunk 34 optimal weight: 6.9990 chunk 80 optimal weight: 0.9990 overall best weight: 1.4788 ------------------------------------------------------------------------------- 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: 0.7391 moved from start: 0.2129 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 8422 Z= 0.257 Angle : 0.550 5.790 11462 Z= 0.294 Chirality : 0.040 0.131 1374 Planarity : 0.003 0.028 1456 Dihedral : 7.129 80.751 1246 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 2.51 % Allowed : 12.53 % Favored : 84.96 % 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: 2.55 (0.26), residues: 1092 helix: 2.83 (0.19), residues: 724 sheet: 1.55 (0.71), residues: 50 loop : -1.15 (0.33), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 314 HIS 0.005 0.001 HIS B 588 PHE 0.023 0.002 PHE A 385 TYR 0.010 0.001 TYR B 196 ARG 0.006 0.001 ARG B 224 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 139 time to evaluate : 0.967 Fit side-chains REVERT: A 324 LYS cc_start: 0.8614 (tmmt) cc_final: 0.8073 (ttmm) REVERT: A 339 ASN cc_start: 0.8202 (m-40) cc_final: 0.7736 (m110) REVERT: A 376 MET cc_start: 0.7419 (ttm) cc_final: 0.7217 (ttm) REVERT: A 409 ASP cc_start: 0.7813 (t0) cc_final: 0.7558 (t0) REVERT: A 493 PHE cc_start: 0.6683 (m-10) cc_final: 0.6435 (m-10) REVERT: A 559 HIS cc_start: 0.7949 (t-90) cc_final: 0.7632 (t-90) REVERT: B 224 ARG cc_start: 0.7859 (ttm110) cc_final: 0.6975 (mtm-85) REVERT: B 324 LYS cc_start: 0.8452 (tmmt) cc_final: 0.7833 (ttmm) REVERT: B 409 ASP cc_start: 0.7837 (t0) cc_final: 0.7539 (t0) REVERT: B 530 TYR cc_start: 0.6325 (m-80) cc_final: 0.5941 (m-10) REVERT: B 559 HIS cc_start: 0.7838 (t-90) cc_final: 0.7588 (t-90) REVERT: B 633 ASP cc_start: 0.7333 (t0) cc_final: 0.7114 (m-30) outliers start: 21 outliers final: 17 residues processed: 146 average time/residue: 0.1692 time to fit residues: 35.9245 Evaluate side-chains 142 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 125 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 3.9990 chunk 75 optimal weight: 0.4980 chunk 51 optimal weight: 0.3980 chunk 11 optimal weight: 0.9990 chunk 47 optimal weight: 0.8980 chunk 67 optimal weight: 0.6980 chunk 100 optimal weight: 0.2980 chunk 106 optimal weight: 4.9990 chunk 52 optimal weight: 8.9990 chunk 95 optimal weight: 0.8980 chunk 28 optimal weight: 1.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- 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: 0.7331 moved from start: 0.2148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 8422 Z= 0.161 Angle : 0.485 7.024 11462 Z= 0.258 Chirality : 0.039 0.173 1374 Planarity : 0.003 0.024 1456 Dihedral : 6.953 78.004 1246 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 1.91 % Allowed : 15.39 % Favored : 82.70 % 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: 2.78 (0.26), residues: 1092 helix: 3.00 (0.19), residues: 724 sheet: 1.53 (0.73), residues: 50 loop : -1.03 (0.34), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 314 HIS 0.003 0.001 HIS B 588 PHE 0.014 0.001 PHE A 214 TYR 0.010 0.001 TYR B 196 ARG 0.002 0.000 ARG B 658 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 142 time to evaluate : 0.876 Fit side-chains REVERT: A 324 LYS cc_start: 0.8579 (tmmt) cc_final: 0.8097 (ttmm) REVERT: A 335 ASP cc_start: 0.8064 (t0) cc_final: 0.7715 (t0) REVERT: A 339 ASN cc_start: 0.7979 (m-40) cc_final: 0.7538 (m110) REVERT: A 345 TYR cc_start: 0.8692 (m-80) cc_final: 0.8485 (m-80) REVERT: A 409 ASP cc_start: 0.7737 (t0) cc_final: 0.7415 (t0) REVERT: A 493 PHE cc_start: 0.6771 (m-10) cc_final: 0.6234 (m-10) REVERT: B 324 LYS cc_start: 0.8437 (tmmt) cc_final: 0.7856 (ttmm) REVERT: B 327 ASN cc_start: 0.8421 (t0) cc_final: 0.8216 (t0) REVERT: B 409 ASP cc_start: 0.7796 (t0) cc_final: 0.7463 (t0) REVERT: B 530 TYR cc_start: 0.6235 (m-80) cc_final: 0.5860 (m-10) REVERT: B 559 HIS cc_start: 0.7647 (t-90) cc_final: 0.7400 (t-90) outliers start: 16 outliers final: 13 residues processed: 147 average time/residue: 0.1754 time to fit residues: 36.5155 Evaluate side-chains 139 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 126 time to evaluate : 0.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 88 optimal weight: 3.9990 chunk 60 optimal weight: 0.9980 chunk 1 optimal weight: 0.5980 chunk 79 optimal weight: 0.8980 chunk 43 optimal weight: 0.9980 chunk 90 optimal weight: 0.5980 chunk 73 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 54 optimal weight: 4.9990 chunk 95 optimal weight: 0.0770 chunk 26 optimal weight: 4.9990 overall best weight: 0.6338 ------------------------------------------------------------------------------- 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: 0.7337 moved from start: 0.2258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 8422 Z= 0.164 Angle : 0.491 9.077 11462 Z= 0.259 Chirality : 0.039 0.192 1374 Planarity : 0.003 0.022 1456 Dihedral : 6.917 72.866 1246 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 2.86 % Allowed : 16.11 % Favored : 81.03 % 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: 2.79 (0.26), residues: 1092 helix: 2.97 (0.19), residues: 728 sheet: 1.52 (0.72), residues: 50 loop : -0.96 (0.34), residues: 314 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 314 HIS 0.002 0.001 HIS B 588 PHE 0.022 0.001 PHE B 418 TYR 0.011 0.001 TYR B 196 ARG 0.004 0.000 ARG B 224 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 132 time to evaluate : 0.971 Fit side-chains REVERT: A 324 LYS cc_start: 0.8562 (tmmt) cc_final: 0.8100 (ttmm) REVERT: A 335 ASP cc_start: 0.8045 (t0) cc_final: 0.7708 (t0) REVERT: A 339 ASN cc_start: 0.7894 (m-40) cc_final: 0.7511 (m110) REVERT: A 345 TYR cc_start: 0.8676 (m-10) cc_final: 0.8470 (m-80) REVERT: A 409 ASP cc_start: 0.7733 (t0) cc_final: 0.7372 (t0) REVERT: A 493 PHE cc_start: 0.6809 (m-10) cc_final: 0.6369 (m-10) REVERT: A 615 GLN cc_start: 0.7793 (mm110) cc_final: 0.7428 (mm110) REVERT: B 324 LYS cc_start: 0.8424 (tmmt) cc_final: 0.8045 (ttmt) REVERT: B 409 ASP cc_start: 0.7803 (t0) cc_final: 0.7445 (t0) REVERT: B 530 TYR cc_start: 0.6236 (m-80) cc_final: 0.5891 (m-10) REVERT: B 559 HIS cc_start: 0.7691 (t-90) cc_final: 0.7444 (t-90) REVERT: B 663 ILE cc_start: 0.7856 (mt) cc_final: 0.7643 (mt) outliers start: 24 outliers final: 23 residues processed: 140 average time/residue: 0.1597 time to fit residues: 33.0529 Evaluate side-chains 149 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 126 time to evaluate : 0.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 35 optimal weight: 2.9990 chunk 95 optimal weight: 0.7980 chunk 21 optimal weight: 3.9990 chunk 62 optimal weight: 0.7980 chunk 26 optimal weight: 0.6980 chunk 106 optimal weight: 2.9990 chunk 88 optimal weight: 3.9990 chunk 49 optimal weight: 3.9990 chunk 8 optimal weight: 1.9990 chunk 55 optimal weight: 10.0000 chunk 102 optimal weight: 0.5980 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 381 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7364 moved from start: 0.2420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8422 Z= 0.189 Angle : 0.504 8.726 11462 Z= 0.267 Chirality : 0.039 0.173 1374 Planarity : 0.003 0.021 1456 Dihedral : 6.787 67.389 1246 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 3.34 % Allowed : 15.87 % Favored : 80.79 % 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: 2.78 (0.26), residues: 1092 helix: 2.98 (0.19), residues: 726 sheet: 1.51 (0.72), residues: 50 loop : -0.99 (0.34), residues: 316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 314 HIS 0.004 0.001 HIS B 588 PHE 0.022 0.002 PHE A 262 TYR 0.010 0.001 TYR B 196 ARG 0.007 0.000 ARG B 223 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 132 time to evaluate : 0.837 Fit side-chains REVERT: A 324 LYS cc_start: 0.8527 (tmmt) cc_final: 0.8067 (ttmm) REVERT: A 335 ASP cc_start: 0.8167 (t0) cc_final: 0.7817 (t0) REVERT: A 339 ASN cc_start: 0.7973 (m-40) cc_final: 0.7573 (m110) REVERT: A 345 TYR cc_start: 0.8698 (m-10) cc_final: 0.8433 (m-80) REVERT: A 409 ASP cc_start: 0.7762 (t0) cc_final: 0.7432 (t0) REVERT: A 493 PHE cc_start: 0.6863 (m-10) cc_final: 0.6373 (m-10) REVERT: B 324 LYS cc_start: 0.8419 (tmmt) cc_final: 0.8054 (ttmt) REVERT: B 409 ASP cc_start: 0.7825 (t0) cc_final: 0.7490 (t0) REVERT: B 427 LEU cc_start: 0.6534 (OUTLIER) cc_final: 0.6282 (tt) REVERT: B 530 TYR cc_start: 0.6268 (m-80) cc_final: 0.5942 (m-10) REVERT: B 559 HIS cc_start: 0.7662 (t-90) cc_final: 0.7416 (t-90) REVERT: B 663 ILE cc_start: 0.7794 (mt) cc_final: 0.7547 (mt) outliers start: 28 outliers final: 20 residues processed: 144 average time/residue: 0.1564 time to fit residues: 33.1381 Evaluate side-chains 148 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 127 time to evaluate : 0.818 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 11 optimal weight: 0.9990 chunk 60 optimal weight: 0.8980 chunk 77 optimal weight: 4.9990 chunk 89 optimal weight: 7.9990 chunk 59 optimal weight: 0.9980 chunk 106 optimal weight: 0.9990 chunk 66 optimal weight: 0.9990 chunk 64 optimal weight: 3.9990 chunk 48 optimal weight: 0.3980 chunk 65 optimal weight: 1.9990 chunk 42 optimal weight: 0.0050 overall best weight: 0.6596 ------------------------------------------------------------------------------- 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: 0.7347 moved from start: 0.2453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 8422 Z= 0.166 Angle : 0.499 8.400 11462 Z= 0.264 Chirality : 0.039 0.211 1374 Planarity : 0.003 0.021 1456 Dihedral : 6.661 63.693 1246 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 4.06 % Allowed : 15.87 % Favored : 80.07 % 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: 2.81 (0.26), residues: 1092 helix: 3.00 (0.19), residues: 726 sheet: 1.47 (0.72), residues: 50 loop : -0.93 (0.34), residues: 316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 314 HIS 0.003 0.001 HIS B 588 PHE 0.012 0.001 PHE B 214 TYR 0.012 0.001 TYR B 196 ARG 0.007 0.000 ARG B 223 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 130 time to evaluate : 0.928 Fit side-chains REVERT: A 324 LYS cc_start: 0.8514 (tmmt) cc_final: 0.8067 (ttmm) REVERT: A 335 ASP cc_start: 0.8131 (t0) cc_final: 0.7840 (t0) REVERT: A 339 ASN cc_start: 0.7895 (m-40) cc_final: 0.7497 (m110) REVERT: A 345 TYR cc_start: 0.8678 (m-10) cc_final: 0.8440 (m-80) REVERT: A 409 ASP cc_start: 0.7759 (t0) cc_final: 0.7382 (t0) REVERT: A 493 PHE cc_start: 0.6874 (m-10) cc_final: 0.6393 (m-10) REVERT: B 324 LYS cc_start: 0.8394 (tmmt) cc_final: 0.8037 (ttmt) REVERT: B 409 ASP cc_start: 0.7791 (t0) cc_final: 0.7417 (t0) REVERT: B 427 LEU cc_start: 0.6475 (OUTLIER) cc_final: 0.6232 (tt) REVERT: B 530 TYR cc_start: 0.6250 (m-80) cc_final: 0.5925 (m-10) REVERT: B 559 HIS cc_start: 0.7635 (t-90) cc_final: 0.7387 (t-90) REVERT: B 663 ILE cc_start: 0.7781 (mt) cc_final: 0.7496 (mt) outliers start: 34 outliers final: 29 residues processed: 144 average time/residue: 0.1523 time to fit residues: 32.6933 Evaluate side-chains 156 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 126 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 144 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 412 MET Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 63 optimal weight: 0.9980 chunk 31 optimal weight: 9.9990 chunk 20 optimal weight: 2.9990 chunk 67 optimal weight: 2.9990 chunk 72 optimal weight: 0.8980 chunk 52 optimal weight: 0.9980 chunk 9 optimal weight: 0.8980 chunk 83 optimal weight: 1.9990 chunk 96 optimal weight: 0.0980 chunk 101 optimal weight: 9.9990 chunk 92 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- 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: 0.7353 moved from start: 0.2550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 8422 Z= 0.173 Angle : 0.504 8.202 11462 Z= 0.266 Chirality : 0.040 0.219 1374 Planarity : 0.003 0.021 1456 Dihedral : 6.513 57.431 1246 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 3.70 % Allowed : 16.35 % Favored : 79.95 % 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: 2.82 (0.26), residues: 1092 helix: 3.00 (0.19), residues: 726 sheet: 1.46 (0.73), residues: 50 loop : -0.93 (0.34), residues: 316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP B 314 HIS 0.003 0.000 HIS B 588 PHE 0.012 0.001 PHE B 214 TYR 0.011 0.001 TYR B 196 ARG 0.004 0.000 ARG B 223 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 130 time to evaluate : 0.852 Fit side-chains REVERT: A 324 LYS cc_start: 0.8509 (tmmt) cc_final: 0.8067 (ttmm) REVERT: A 335 ASP cc_start: 0.8141 (t0) cc_final: 0.7849 (t0) REVERT: A 339 ASN cc_start: 0.7928 (m-40) cc_final: 0.7531 (m110) REVERT: A 345 TYR cc_start: 0.8679 (m-10) cc_final: 0.8396 (m-80) REVERT: A 409 ASP cc_start: 0.7756 (t0) cc_final: 0.7417 (t0) REVERT: A 493 PHE cc_start: 0.6959 (m-10) cc_final: 0.6432 (m-10) REVERT: B 324 LYS cc_start: 0.8425 (tmmt) cc_final: 0.8076 (ttmt) REVERT: B 392 ILE cc_start: 0.8188 (tp) cc_final: 0.7885 (tt) REVERT: B 409 ASP cc_start: 0.7770 (t0) cc_final: 0.7401 (t0) REVERT: B 427 LEU cc_start: 0.6475 (OUTLIER) cc_final: 0.6216 (tt) REVERT: B 530 TYR cc_start: 0.6267 (m-80) cc_final: 0.5947 (m-10) REVERT: B 559 HIS cc_start: 0.7622 (t-90) cc_final: 0.7373 (t-90) REVERT: B 663 ILE cc_start: 0.7764 (mt) cc_final: 0.7482 (mt) outliers start: 31 outliers final: 27 residues processed: 142 average time/residue: 0.1504 time to fit residues: 31.7494 Evaluate side-chains 152 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 124 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 450 VAL Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 412 MET Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 571 ILE Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 0.6980 chunk 101 optimal weight: 5.9990 chunk 59 optimal weight: 4.9990 chunk 43 optimal weight: 0.8980 chunk 77 optimal weight: 1.9990 chunk 30 optimal weight: 0.7980 chunk 89 optimal weight: 7.9990 chunk 93 optimal weight: 1.9990 chunk 64 optimal weight: 4.9990 chunk 104 optimal weight: 20.0000 chunk 63 optimal weight: 0.9980 overall best weight: 1.0782 ------------------------------------------------------------------------------- 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: 0.7382 moved from start: 0.2685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8422 Z= 0.200 Angle : 0.523 8.102 11462 Z= 0.276 Chirality : 0.040 0.212 1374 Planarity : 0.003 0.022 1456 Dihedral : 6.433 56.004 1246 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 3.70 % Allowed : 16.71 % Favored : 79.59 % 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: 2.75 (0.26), residues: 1092 helix: 2.96 (0.19), residues: 724 sheet: 1.42 (0.74), residues: 50 loop : -0.98 (0.34), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A 314 HIS 0.004 0.001 HIS B 588 PHE 0.013 0.001 PHE A 385 TYR 0.010 0.001 TYR A 196 ARG 0.004 0.000 ARG B 223 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 129 time to evaluate : 0.856 Fit side-chains REVERT: A 324 LYS cc_start: 0.8556 (tmmt) cc_final: 0.8138 (ttmm) REVERT: A 335 ASP cc_start: 0.8234 (t0) cc_final: 0.7931 (t0) REVERT: A 339 ASN cc_start: 0.8006 (m-40) cc_final: 0.7615 (m110) REVERT: A 345 TYR cc_start: 0.8726 (m-10) cc_final: 0.8434 (m-80) REVERT: A 409 ASP cc_start: 0.7812 (t0) cc_final: 0.7475 (t0) REVERT: A 493 PHE cc_start: 0.6966 (m-10) cc_final: 0.6418 (m-10) REVERT: B 324 LYS cc_start: 0.8426 (tmmt) cc_final: 0.8062 (ttmt) REVERT: B 409 ASP cc_start: 0.7800 (t0) cc_final: 0.7414 (t0) REVERT: B 427 LEU cc_start: 0.6566 (OUTLIER) cc_final: 0.6316 (tt) REVERT: B 530 TYR cc_start: 0.6299 (m-80) cc_final: 0.5989 (m-10) REVERT: B 559 HIS cc_start: 0.7632 (t-90) cc_final: 0.7374 (t-90) REVERT: B 663 ILE cc_start: 0.7802 (mt) cc_final: 0.7525 (mt) outliers start: 31 outliers final: 26 residues processed: 140 average time/residue: 0.1494 time to fit residues: 31.4561 Evaluate side-chains 155 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 128 time to evaluate : 0.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 566 LEU Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 412 MET Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 503 ILE Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 49 optimal weight: 1.9990 chunk 72 optimal weight: 0.7980 chunk 109 optimal weight: 7.9990 chunk 100 optimal weight: 7.9990 chunk 87 optimal weight: 4.9990 chunk 9 optimal weight: 0.9990 chunk 67 optimal weight: 0.4980 chunk 53 optimal weight: 0.2980 chunk 69 optimal weight: 0.8980 chunk 92 optimal weight: 0.9990 chunk 26 optimal weight: 0.0000 overall best weight: 0.4984 ------------------------------------------------------------------------------- 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: 0.7333 moved from start: 0.2688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8422 Z= 0.157 Angle : 0.503 7.930 11462 Z= 0.266 Chirality : 0.040 0.242 1374 Planarity : 0.003 0.021 1456 Dihedral : 6.154 55.186 1246 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 2.98 % Allowed : 17.30 % Favored : 79.71 % 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: 2.88 (0.26), residues: 1092 helix: 3.07 (0.19), residues: 722 sheet: 1.39 (0.73), residues: 50 loop : -0.92 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A 314 HIS 0.002 0.000 HIS B 588 PHE 0.013 0.001 PHE B 214 TYR 0.012 0.001 TYR A 196 ARG 0.004 0.000 ARG B 223 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2184 Ramachandran restraints generated. 1092 Oldfield, 0 Emsley, 1092 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 133 time to evaluate : 0.883 Fit side-chains REVERT: A 324 LYS cc_start: 0.8540 (tmmt) cc_final: 0.8108 (ttmm) REVERT: A 335 ASP cc_start: 0.8112 (t0) cc_final: 0.7829 (t0) REVERT: A 339 ASN cc_start: 0.7822 (m-40) cc_final: 0.7455 (m110) REVERT: A 345 TYR cc_start: 0.8615 (m-10) cc_final: 0.8377 (m-80) REVERT: A 409 ASP cc_start: 0.7776 (t0) cc_final: 0.7521 (t0) REVERT: A 493 PHE cc_start: 0.6952 (m-10) cc_final: 0.6554 (m-10) REVERT: B 324 LYS cc_start: 0.8414 (tmmt) cc_final: 0.8073 (ttmt) REVERT: B 392 ILE cc_start: 0.8220 (tp) cc_final: 0.7903 (tt) REVERT: B 427 LEU cc_start: 0.6462 (OUTLIER) cc_final: 0.6244 (tt) REVERT: B 530 TYR cc_start: 0.6262 (m-80) cc_final: 0.5944 (m-10) REVERT: B 559 HIS cc_start: 0.7492 (t-90) cc_final: 0.7243 (t-90) REVERT: B 663 ILE cc_start: 0.7781 (mt) cc_final: 0.7500 (mt) outliers start: 25 outliers final: 20 residues processed: 141 average time/residue: 0.1542 time to fit residues: 32.1247 Evaluate side-chains 149 residues out of total 902 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 128 time to evaluate : 0.899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 167 SER Chi-restraints excluded: chain A residue 234 HIS Chi-restraints excluded: chain A residue 265 SER Chi-restraints excluded: chain A residue 268 VAL Chi-restraints excluded: chain A residue 314 TRP Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 548 VAL Chi-restraints excluded: chain A residue 556 VAL Chi-restraints excluded: chain A residue 599 ASP Chi-restraints excluded: chain B residue 234 HIS Chi-restraints excluded: chain B residue 314 TRP Chi-restraints excluded: chain B residue 368 LEU Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 412 MET Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain B residue 465 ILE Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 518 LEU Chi-restraints excluded: chain B residue 599 ASP Chi-restraints excluded: chain B residue 631 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 80 optimal weight: 0.9990 chunk 12 optimal weight: 0.9990 chunk 24 optimal weight: 0.5980 chunk 87 optimal weight: 3.9990 chunk 36 optimal weight: 7.9990 chunk 89 optimal weight: 6.9990 chunk 11 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 chunk 76 optimal weight: 0.7980 chunk 4 optimal weight: 0.9990 chunk 63 optimal weight: 0.7980 overall best weight: 0.8384 ------------------------------------------------------------------------------- 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 = 0.4056 r_free = 0.4056 target = 0.164139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.139363 restraints weight = 11606.833| |-----------------------------------------------------------------------------| r_work (start): 0.3757 rms_B_bonded: 2.02 r_work: 0.3659 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3523 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3523 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7870 moved from start: 0.2759 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 8422 Z= 0.178 Angle : 0.515 7.875 11462 Z= 0.270 Chirality : 0.040 0.223 1374 Planarity : 0.003 0.026 1456 Dihedral : 6.121 56.818 1246 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 3.22 % Allowed : 17.18 % Favored : 79.59 % 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: 2.83 (0.26), residues: 1092 helix: 3.04 (0.19), residues: 722 sheet: 1.47 (0.74), residues: 50 loop : -0.95 (0.34), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP B 314 HIS 0.003 0.001 HIS B 588 PHE 0.025 0.001 PHE A 262 TYR 0.011 0.001 TYR A 196 ARG 0.004 0.000 ARG B 223 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1941.44 seconds wall clock time: 35 minutes 24.63 seconds (2124.63 seconds total)