Starting phenix.real_space_refine on Mon Mar 11 02:06:32 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cn0_30412/03_2024/7cn0_30412.pdb" } resolution = 3.9 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= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians K 2 8.98 5 S 24 5.16 5 C 4412 2.51 5 N 1076 2.21 5 O 1088 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 541": "NH1" <-> "NH2" Residue "B ARG 541": "NH1" <-> "NH2" Residue "C ARG 541": "NH1" <-> "NH2" Residue "D ARG 541": "NH1" <-> "NH2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 6602 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1650 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 8, 'TRANS': 212} Chain breaks: 5 Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 127 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 66 Chain: "B" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1650 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 8, 'TRANS': 212} Chain breaks: 5 Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 127 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 66 Chain: "C" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1650 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 8, 'TRANS': 212} Chain breaks: 5 Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 127 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 66 Chain: "D" Number of atoms: 1650 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1650 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 8, 'TRANS': 212} Chain breaks: 5 Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 127 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 66 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' K': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 5.21, per 1000 atoms: 0.79 Number of scatterers: 6602 At special positions: 0 Unit cell: (106.964, 106.964, 77.792, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) K 2 19.00 S 24 16.00 O 1088 8.00 N 1076 7.00 C 4412 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 - 3.50 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: 2.89 Conformation dependent library (CDL) restraints added in 1.3 seconds 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1656 Finding SS restraints... Secondary structure from input PDB file: 40 helices and 0 sheets defined 77.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.67 Creating SS restraints... Processing helix chain 'A' and resid 404 through 431 Proline residue: A 426 - end of helix Processing helix chain 'A' and resid 456 through 473 removed outlier: 3.874A pdb=" N MET A 462 " --> pdb=" O ILE A 458 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE A 464 " --> pdb=" O ASP A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 487 through 497 removed outlier: 4.407A pdb=" N VAL A 491 " --> pdb=" O GLY A 487 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N HIS A 492 " --> pdb=" O ARG A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 498 through 505 Processing helix chain 'A' and resid 522 through 532 Processing helix chain 'A' and resid 533 through 538 removed outlier: 3.796A pdb=" N ARG A 537 " --> pdb=" O VAL A 533 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS A 538 " --> pdb=" O ARG A 534 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 533 through 538' Processing helix chain 'A' and resid 548 through 575 Processing helix chain 'A' and resid 585 through 593 removed outlier: 3.795A pdb=" N ASP A 591 " --> pdb=" O HIS A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 606 through 624 removed outlier: 4.002A pdb=" N ALA A 614 " --> pdb=" O LYS A 610 " (cutoff:3.500A) Processing helix chain 'A' and resid 634 through 666 removed outlier: 4.058A pdb=" N ALA A 653 " --> pdb=" O SER A 649 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE A 656 " --> pdb=" O TYR A 652 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 431 Proline residue: B 426 - end of helix Processing helix chain 'B' and resid 456 through 473 removed outlier: 3.874A pdb=" N MET B 462 " --> pdb=" O ILE B 458 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE B 464 " --> pdb=" O ASP B 460 " (cutoff:3.500A) Processing helix chain 'B' and resid 487 through 497 removed outlier: 4.407A pdb=" N VAL B 491 " --> pdb=" O GLY B 487 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N HIS B 492 " --> pdb=" O ARG B 488 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 505 Processing helix chain 'B' and resid 522 through 532 Processing helix chain 'B' and resid 533 through 538 removed outlier: 3.796A pdb=" N ARG B 537 " --> pdb=" O VAL B 533 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS B 538 " --> pdb=" O ARG B 534 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 533 through 538' Processing helix chain 'B' and resid 548 through 575 Processing helix chain 'B' and resid 585 through 593 removed outlier: 3.795A pdb=" N ASP B 591 " --> pdb=" O HIS B 587 " (cutoff:3.500A) Processing helix chain 'B' and resid 606 through 624 removed outlier: 4.002A pdb=" N ALA B 614 " --> pdb=" O LYS B 610 " (cutoff:3.500A) Processing helix chain 'B' and resid 634 through 666 removed outlier: 4.058A pdb=" N ALA B 653 " --> pdb=" O SER B 649 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE B 656 " --> pdb=" O TYR B 652 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 431 Proline residue: C 426 - end of helix Processing helix chain 'C' and resid 456 through 473 removed outlier: 3.874A pdb=" N MET C 462 " --> pdb=" O ILE C 458 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE C 464 " --> pdb=" O ASP C 460 " (cutoff:3.500A) Processing helix chain 'C' and resid 487 through 497 removed outlier: 4.407A pdb=" N VAL C 491 " --> pdb=" O GLY C 487 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N HIS C 492 " --> pdb=" O ARG C 488 " (cutoff:3.500A) Processing helix chain 'C' and resid 498 through 505 Processing helix chain 'C' and resid 522 through 532 Processing helix chain 'C' and resid 533 through 538 removed outlier: 3.796A pdb=" N ARG C 537 " --> pdb=" O VAL C 533 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS C 538 " --> pdb=" O ARG C 534 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 533 through 538' Processing helix chain 'C' and resid 548 through 575 Processing helix chain 'C' and resid 585 through 593 removed outlier: 3.795A pdb=" N ASP C 591 " --> pdb=" O HIS C 587 " (cutoff:3.500A) Processing helix chain 'C' and resid 606 through 624 removed outlier: 4.002A pdb=" N ALA C 614 " --> pdb=" O LYS C 610 " (cutoff:3.500A) Processing helix chain 'C' and resid 634 through 666 removed outlier: 4.058A pdb=" N ALA C 653 " --> pdb=" O SER C 649 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE C 656 " --> pdb=" O TYR C 652 " (cutoff:3.500A) Processing helix chain 'D' and resid 404 through 431 Proline residue: D 426 - end of helix Processing helix chain 'D' and resid 456 through 473 removed outlier: 3.874A pdb=" N MET D 462 " --> pdb=" O ILE D 458 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE D 464 " --> pdb=" O ASP D 460 " (cutoff:3.500A) Processing helix chain 'D' and resid 487 through 497 removed outlier: 4.407A pdb=" N VAL D 491 " --> pdb=" O GLY D 487 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N HIS D 492 " --> pdb=" O ARG D 488 " (cutoff:3.500A) Processing helix chain 'D' and resid 498 through 505 Processing helix chain 'D' and resid 522 through 532 Processing helix chain 'D' and resid 533 through 538 removed outlier: 3.796A pdb=" N ARG D 537 " --> pdb=" O VAL D 533 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LYS D 538 " --> pdb=" O ARG D 534 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 533 through 538' Processing helix chain 'D' and resid 548 through 575 Processing helix chain 'D' and resid 585 through 593 removed outlier: 3.795A pdb=" N ASP D 591 " --> pdb=" O HIS D 587 " (cutoff:3.500A) Processing helix chain 'D' and resid 606 through 624 removed outlier: 4.002A pdb=" N ALA D 614 " --> pdb=" O LYS D 610 " (cutoff:3.500A) Processing helix chain 'D' and resid 634 through 666 removed outlier: 4.058A pdb=" N ALA D 653 " --> pdb=" O SER D 649 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE D 656 " --> pdb=" O TYR D 652 " (cutoff:3.500A) 476 hydrogen bonds defined for protein. 1332 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: 1.75 Time building geometry restraints manager: 2.94 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1964 1.34 - 1.46: 1484 1.46 - 1.57: 3272 1.57 - 1.69: 0 1.69 - 1.81: 36 Bond restraints: 6756 Sorted by residual: bond pdb=" C THR D 425 " pdb=" N PRO D 426 " ideal model delta sigma weight residual 1.336 1.358 -0.022 1.20e-02 6.94e+03 3.37e+00 bond pdb=" C THR C 425 " pdb=" N PRO C 426 " ideal model delta sigma weight residual 1.336 1.358 -0.022 1.20e-02 6.94e+03 3.37e+00 bond pdb=" C THR B 425 " pdb=" N PRO B 426 " ideal model delta sigma weight residual 1.336 1.358 -0.022 1.20e-02 6.94e+03 3.37e+00 bond pdb=" C THR A 425 " pdb=" N PRO A 426 " ideal model delta sigma weight residual 1.336 1.358 -0.022 1.20e-02 6.94e+03 3.37e+00 bond pdb=" CA ILE A 521 " pdb=" CB ILE A 521 " ideal model delta sigma weight residual 1.530 1.540 -0.010 1.05e-02 9.07e+03 8.77e-01 ... (remaining 6751 not shown) Histogram of bond angle deviations from ideal: 101.11 - 107.69: 252 107.69 - 114.28: 4016 114.28 - 120.86: 3108 120.86 - 127.44: 1764 127.44 - 134.03: 84 Bond angle restraints: 9224 Sorted by residual: angle pdb=" N PHE A 498 " pdb=" CA PHE A 498 " pdb=" C PHE A 498 " ideal model delta sigma weight residual 114.62 111.11 3.51 1.14e+00 7.69e-01 9.47e+00 angle pdb=" N PHE B 498 " pdb=" CA PHE B 498 " pdb=" C PHE B 498 " ideal model delta sigma weight residual 114.62 111.11 3.51 1.14e+00 7.69e-01 9.47e+00 angle pdb=" N PHE C 498 " pdb=" CA PHE C 498 " pdb=" C PHE C 498 " ideal model delta sigma weight residual 114.62 111.11 3.51 1.14e+00 7.69e-01 9.47e+00 angle pdb=" N PHE D 498 " pdb=" CA PHE D 498 " pdb=" C PHE D 498 " ideal model delta sigma weight residual 114.62 111.11 3.51 1.14e+00 7.69e-01 9.47e+00 angle pdb=" CA PHE C 498 " pdb=" C PHE C 498 " pdb=" N LEU C 499 " ideal model delta sigma weight residual 119.71 116.85 2.86 1.17e+00 7.31e-01 5.97e+00 ... (remaining 9219 not shown) Histogram of dihedral angle deviations from ideal: 0.01 - 10.01: 3108 10.01 - 20.02: 452 20.02 - 30.02: 184 30.02 - 40.03: 68 40.03 - 50.03: 32 Dihedral angle restraints: 3844 sinusoidal: 1292 harmonic: 2552 Sorted by residual: dihedral pdb=" CA PHE C 656 " pdb=" C PHE C 656 " pdb=" N GLY C 657 " pdb=" CA GLY C 657 " ideal model delta harmonic sigma weight residual 180.00 161.89 18.11 0 5.00e+00 4.00e-02 1.31e+01 dihedral pdb=" CA PHE D 656 " pdb=" C PHE D 656 " pdb=" N GLY D 657 " pdb=" CA GLY D 657 " ideal model delta harmonic sigma weight residual 180.00 161.89 18.11 0 5.00e+00 4.00e-02 1.31e+01 dihedral pdb=" CA PHE A 656 " pdb=" C PHE A 656 " pdb=" N GLY A 657 " pdb=" CA GLY A 657 " ideal model delta harmonic sigma weight residual 180.00 161.89 18.11 0 5.00e+00 4.00e-02 1.31e+01 ... (remaining 3841 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 744 0.036 - 0.071: 312 0.071 - 0.107: 56 0.107 - 0.142: 20 0.142 - 0.178: 4 Chirality restraints: 1136 Sorted by residual: chirality pdb=" CA THR C 425 " pdb=" N THR C 425 " pdb=" C THR C 425 " pdb=" CB THR C 425 " both_signs ideal model delta sigma weight residual False 2.53 2.35 0.18 2.00e-01 2.50e+01 7.89e-01 chirality pdb=" CA THR D 425 " pdb=" N THR D 425 " pdb=" C THR D 425 " pdb=" CB THR D 425 " both_signs ideal model delta sigma weight residual False 2.53 2.35 0.18 2.00e-01 2.50e+01 7.89e-01 chirality pdb=" CA THR B 425 " pdb=" N THR B 425 " pdb=" C THR B 425 " pdb=" CB THR B 425 " both_signs ideal model delta sigma weight residual False 2.53 2.35 0.18 2.00e-01 2.50e+01 7.89e-01 ... (remaining 1133 not shown) Planarity restraints: 1100 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR C 616 " 0.010 2.00e-02 2.50e+03 7.61e-03 1.16e+00 pdb=" CG TYR C 616 " -0.018 2.00e-02 2.50e+03 pdb=" CD1 TYR C 616 " 0.004 2.00e-02 2.50e+03 pdb=" CD2 TYR C 616 " -0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR C 616 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR C 616 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR C 616 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR C 616 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 616 " -0.010 2.00e-02 2.50e+03 7.61e-03 1.16e+00 pdb=" CG TYR B 616 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TYR B 616 " -0.004 2.00e-02 2.50e+03 pdb=" CD2 TYR B 616 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR B 616 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR B 616 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 616 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR B 616 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 616 " -0.010 2.00e-02 2.50e+03 7.61e-03 1.16e+00 pdb=" CG TYR A 616 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TYR A 616 " -0.004 2.00e-02 2.50e+03 pdb=" CD2 TYR A 616 " 0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR A 616 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR A 616 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR A 616 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR A 616 " -0.002 2.00e-02 2.50e+03 ... (remaining 1097 not shown) Histogram of nonbonded interaction distances: 1.84 - 2.50: 32 2.50 - 3.16: 5920 3.16 - 3.82: 12816 3.82 - 4.48: 15316 4.48 - 5.14: 25262 Nonbonded interactions: 59346 Sorted by model distance: nonbonded pdb=" CG LEU A 646 " pdb=" CE MET D 554 " model vdw 1.843 3.890 nonbonded pdb=" CE MET A 554 " pdb=" CG LEU B 646 " model vdw 1.843 3.890 nonbonded pdb=" CE MET B 554 " pdb=" CG LEU C 646 " model vdw 1.843 3.890 nonbonded pdb=" CE MET C 554 " pdb=" CG LEU D 646 " model vdw 1.844 3.890 nonbonded pdb=" CD2 LEU A 646 " pdb=" CE MET D 554 " model vdw 1.867 3.880 ... (remaining 59341 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' and resid 402 through 666) selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.570 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: 0.000 Extract box with map and model: 11.610 Check model and map are aligned: 0.100 Set scattering table: 0.070 Process input model: 23.920 Find NCS groups from input model: 0.600 Set up NCS constraints: 0.050 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:3.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7731 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 0.023 6756 Z= 0.227 Angle : 0.623 5.810 9224 Z= 0.347 Chirality : 0.041 0.178 1136 Planarity : 0.003 0.016 1100 Dihedral : 13.322 50.033 2188 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 14.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.13 % Favored : 91.87 % Rotamer: Outliers : 0.00 % Allowed : 8.64 % Favored : 91.36 % 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: -2.90 (0.25), residues: 836 helix: -1.49 (0.17), residues: 644 sheet: None (None), residues: 0 loop : -2.85 (0.43), residues: 192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP D 585 HIS 0.002 0.001 HIS A 492 PHE 0.011 0.001 PHE B 640 TYR 0.018 0.002 TYR C 616 ARG 0.001 0.000 ARG D 488 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 161 time to evaluate : 0.730 Fit side-chains REVERT: A 610 LYS cc_start: 0.8142 (mtmt) cc_final: 0.7584 (ttmt) REVERT: A 652 TYR cc_start: 0.8354 (t80) cc_final: 0.8068 (t80) REVERT: B 610 LYS cc_start: 0.8146 (mtmt) cc_final: 0.7590 (ttmt) REVERT: B 652 TYR cc_start: 0.8359 (t80) cc_final: 0.8067 (t80) REVERT: C 610 LYS cc_start: 0.8143 (mtmt) cc_final: 0.7587 (ttmt) REVERT: C 652 TYR cc_start: 0.8356 (t80) cc_final: 0.8067 (t80) REVERT: D 610 LYS cc_start: 0.8137 (mtmt) cc_final: 0.7579 (ttmt) REVERT: D 652 TYR cc_start: 0.8355 (t80) cc_final: 0.8063 (t80) outliers start: 0 outliers final: 0 residues processed: 161 average time/residue: 0.1887 time to fit residues: 39.7579 Evaluate side-chains 125 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 125 time to evaluate : 0.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 74 optimal weight: 0.9990 chunk 66 optimal weight: 10.0000 chunk 37 optimal weight: 2.9990 chunk 22 optimal weight: 10.0000 chunk 44 optimal weight: 10.0000 chunk 35 optimal weight: 2.9990 chunk 68 optimal weight: 0.6980 chunk 26 optimal weight: 9.9990 chunk 41 optimal weight: 1.9990 chunk 51 optimal weight: 0.6980 chunk 79 optimal weight: 1.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 470 ASN A 562 HIS A 576 GLN A 587 HIS A 588 ASN B 470 ASN B 562 HIS B 576 GLN B 587 HIS B 588 ASN C 470 ASN C 562 HIS C 576 GLN C 587 HIS C 588 ASN D 470 ASN D 562 HIS D 576 GLN D 587 HIS D 588 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7701 moved from start: 0.1213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 6756 Z= 0.207 Angle : 0.590 6.415 9224 Z= 0.295 Chirality : 0.041 0.155 1136 Planarity : 0.003 0.019 1100 Dihedral : 4.756 17.693 920 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.13 % Favored : 91.87 % Rotamer: Outliers : 2.47 % Allowed : 21.60 % Favored : 75.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.28), residues: 836 helix: -0.52 (0.19), residues: 652 sheet: None (None), residues: 0 loop : -2.24 (0.46), residues: 184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 585 HIS 0.002 0.001 HIS D 587 PHE 0.014 0.002 PHE A 617 TYR 0.014 0.002 TYR C 616 ARG 0.003 0.001 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 156 time to evaluate : 0.815 Fit side-chains REVERT: A 610 LYS cc_start: 0.8131 (mtmt) cc_final: 0.7570 (ttmt) REVERT: A 652 TYR cc_start: 0.8323 (t80) cc_final: 0.8114 (t80) REVERT: B 610 LYS cc_start: 0.8136 (mtmt) cc_final: 0.7577 (ttmt) REVERT: B 652 TYR cc_start: 0.8322 (t80) cc_final: 0.8113 (t80) REVERT: C 610 LYS cc_start: 0.8132 (mtmt) cc_final: 0.7573 (ttmt) REVERT: C 652 TYR cc_start: 0.8321 (t80) cc_final: 0.8113 (t80) REVERT: D 610 LYS cc_start: 0.8129 (mtmt) cc_final: 0.7571 (ttmt) REVERT: D 652 TYR cc_start: 0.8318 (t80) cc_final: 0.8112 (t80) outliers start: 16 outliers final: 8 residues processed: 160 average time/residue: 0.1833 time to fit residues: 39.0905 Evaluate side-chains 140 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 132 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 44 optimal weight: 10.0000 chunk 24 optimal weight: 1.9990 chunk 66 optimal weight: 10.0000 chunk 54 optimal weight: 0.7980 chunk 22 optimal weight: 10.0000 chunk 80 optimal weight: 0.6980 chunk 86 optimal weight: 0.9990 chunk 71 optimal weight: 8.9990 chunk 79 optimal weight: 1.9990 chunk 27 optimal weight: 9.9990 chunk 64 optimal weight: 0.8980 overall best weight: 1.0784 ------------------------------------------------------------------------------- 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: 0.7687 moved from start: 0.1700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 6756 Z= 0.191 Angle : 0.573 6.323 9224 Z= 0.288 Chirality : 0.041 0.155 1136 Planarity : 0.003 0.019 1100 Dihedral : 4.529 16.548 920 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 7.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.66 % Favored : 92.34 % Rotamer: Outliers : 3.09 % Allowed : 26.70 % Favored : 70.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.29), residues: 836 helix: -0.11 (0.20), residues: 652 sheet: None (None), residues: 0 loop : -2.03 (0.48), residues: 184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP D 585 HIS 0.001 0.000 HIS B 587 PHE 0.010 0.001 PHE A 640 TYR 0.012 0.002 TYR A 616 ARG 0.006 0.001 ARG A 531 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 164 time to evaluate : 0.788 Fit side-chains REVERT: A 528 ARG cc_start: 0.8538 (mtt-85) cc_final: 0.7911 (mtp180) REVERT: A 585 TRP cc_start: 0.8021 (p-90) cc_final: 0.7753 (p-90) REVERT: A 610 LYS cc_start: 0.8079 (mtmt) cc_final: 0.7551 (ttmt) REVERT: B 528 ARG cc_start: 0.8538 (mtt-85) cc_final: 0.7910 (mtp180) REVERT: B 585 TRP cc_start: 0.8024 (p-90) cc_final: 0.7753 (p-90) REVERT: B 610 LYS cc_start: 0.8081 (mtmt) cc_final: 0.7557 (ttmt) REVERT: C 528 ARG cc_start: 0.8541 (mtt-85) cc_final: 0.7910 (mtp180) REVERT: C 585 TRP cc_start: 0.8022 (p-90) cc_final: 0.7752 (p-90) REVERT: C 610 LYS cc_start: 0.8079 (mtmt) cc_final: 0.7555 (ttmt) REVERT: D 528 ARG cc_start: 0.8540 (mtt-85) cc_final: 0.7910 (mtp180) REVERT: D 585 TRP cc_start: 0.8019 (p-90) cc_final: 0.7752 (p-90) REVERT: D 610 LYS cc_start: 0.8076 (mtmt) cc_final: 0.7552 (ttmt) outliers start: 20 outliers final: 8 residues processed: 172 average time/residue: 0.1765 time to fit residues: 40.2103 Evaluate side-chains 160 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 152 time to evaluate : 0.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 3.9990 chunk 60 optimal weight: 0.8980 chunk 41 optimal weight: 0.7980 chunk 8 optimal weight: 1.9990 chunk 38 optimal weight: 0.9990 chunk 53 optimal weight: 0.0010 chunk 80 optimal weight: 0.9990 chunk 85 optimal weight: 0.5980 chunk 76 optimal weight: 0.9990 chunk 22 optimal weight: 10.0000 chunk 70 optimal weight: 0.7980 overall best weight: 0.6186 ------------------------------------------------------------------------------- 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: 0.7639 moved from start: 0.2183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 6756 Z= 0.151 Angle : 0.555 6.524 9224 Z= 0.278 Chirality : 0.040 0.156 1136 Planarity : 0.003 0.020 1100 Dihedral : 4.268 15.622 920 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.70 % Favored : 93.30 % Rotamer: Outliers : 5.56 % Allowed : 29.63 % Favored : 64.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.30), residues: 836 helix: 0.12 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.76 (0.51), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP D 585 HIS 0.000 0.000 HIS D 402 PHE 0.008 0.001 PHE D 640 TYR 0.008 0.001 TYR A 616 ARG 0.007 0.001 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 159 time to evaluate : 0.789 Fit side-chains REVERT: A 461 ILE cc_start: 0.6886 (OUTLIER) cc_final: 0.6334 (pt) REVERT: A 610 LYS cc_start: 0.8003 (mtmt) cc_final: 0.7525 (ttmt) REVERT: A 652 TYR cc_start: 0.7662 (t80) cc_final: 0.7319 (t80) REVERT: B 461 ILE cc_start: 0.6882 (OUTLIER) cc_final: 0.6336 (pt) REVERT: B 610 LYS cc_start: 0.8007 (mtmt) cc_final: 0.7526 (ttmt) REVERT: B 652 TYR cc_start: 0.7665 (t80) cc_final: 0.7316 (t80) REVERT: C 461 ILE cc_start: 0.6884 (OUTLIER) cc_final: 0.6341 (pt) REVERT: C 610 LYS cc_start: 0.8005 (mtmt) cc_final: 0.7522 (ttmt) REVERT: C 652 TYR cc_start: 0.7668 (t80) cc_final: 0.7315 (t80) REVERT: D 461 ILE cc_start: 0.6882 (OUTLIER) cc_final: 0.6335 (pt) REVERT: D 610 LYS cc_start: 0.8001 (mtmt) cc_final: 0.7521 (ttmt) REVERT: D 652 TYR cc_start: 0.7669 (t80) cc_final: 0.7324 (t80) outliers start: 36 outliers final: 12 residues processed: 191 average time/residue: 0.1860 time to fit residues: 47.4336 Evaluate side-chains 160 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 144 time to evaluate : 0.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 461 ILE Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain B residue 461 ILE Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain C residue 461 ILE Chi-restraints excluded: chain C residue 532 LEU Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain D residue 461 ILE Chi-restraints excluded: chain D residue 532 LEU Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 623 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 48 optimal weight: 8.9990 chunk 1 optimal weight: 2.9990 chunk 63 optimal weight: 0.5980 chunk 35 optimal weight: 3.9990 chunk 72 optimal weight: 9.9990 chunk 58 optimal weight: 0.0870 chunk 0 optimal weight: 4.9990 chunk 43 optimal weight: 0.7980 chunk 76 optimal weight: 4.9990 chunk 21 optimal weight: 0.7980 chunk 28 optimal weight: 10.0000 overall best weight: 1.0560 ------------------------------------------------------------------------------- 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: 0.7693 moved from start: 0.2392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 6756 Z= 0.186 Angle : 0.583 6.453 9224 Z= 0.293 Chirality : 0.041 0.160 1136 Planarity : 0.003 0.026 1100 Dihedral : 4.314 15.325 920 Min Nonbonded Distance : 2.275 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 3.70 % Allowed : 29.32 % Favored : 66.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.29), residues: 836 helix: 0.17 (0.20), residues: 652 sheet: None (None), residues: 0 loop : -1.58 (0.49), residues: 184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 585 HIS 0.001 0.000 HIS D 485 PHE 0.012 0.001 PHE D 640 TYR 0.011 0.001 TYR A 542 ARG 0.009 0.001 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 140 time to evaluate : 0.791 Fit side-chains REVERT: A 610 LYS cc_start: 0.8053 (mtmt) cc_final: 0.7549 (ttmt) REVERT: A 652 TYR cc_start: 0.7917 (t80) cc_final: 0.7602 (t80) REVERT: B 610 LYS cc_start: 0.8053 (mtmt) cc_final: 0.7552 (ttmt) REVERT: B 652 TYR cc_start: 0.7949 (t80) cc_final: 0.7604 (t80) REVERT: C 610 LYS cc_start: 0.8049 (mtmt) cc_final: 0.7547 (ttmt) REVERT: C 652 TYR cc_start: 0.7957 (t80) cc_final: 0.7607 (t80) REVERT: D 610 LYS cc_start: 0.8040 (mtmt) cc_final: 0.7544 (ttmt) REVERT: D 652 TYR cc_start: 0.7959 (t80) cc_final: 0.7616 (t80) outliers start: 24 outliers final: 20 residues processed: 152 average time/residue: 0.1613 time to fit residues: 33.4710 Evaluate side-chains 160 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 140 time to evaluate : 0.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 471 PHE Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 532 LEU Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain D residue 471 PHE Chi-restraints excluded: chain D residue 532 LEU Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Chi-restraints excluded: chain D residue 623 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 76 optimal weight: 6.9990 chunk 16 optimal weight: 0.9990 chunk 49 optimal weight: 0.8980 chunk 20 optimal weight: 4.9990 chunk 85 optimal weight: 2.9990 chunk 70 optimal weight: 10.0000 chunk 39 optimal weight: 0.5980 chunk 7 optimal weight: 7.9990 chunk 28 optimal weight: 8.9990 chunk 44 optimal weight: 10.0000 chunk 82 optimal weight: 0.9980 overall best weight: 1.2984 ------------------------------------------------------------------------------- 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: 0.7715 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6756 Z= 0.206 Angle : 0.576 6.307 9224 Z= 0.289 Chirality : 0.041 0.147 1136 Planarity : 0.003 0.017 1100 Dihedral : 4.401 15.409 920 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 10.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.66 % Favored : 92.34 % Rotamer: Outliers : 4.78 % Allowed : 27.62 % Favored : 67.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.29), residues: 836 helix: 0.11 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.41 (0.50), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 568 HIS 0.001 0.001 HIS A 492 PHE 0.011 0.001 PHE A 640 TYR 0.011 0.002 TYR D 616 ARG 0.006 0.001 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 140 time to evaluate : 0.855 Fit side-chains REVERT: A 461 ILE cc_start: 0.6779 (OUTLIER) cc_final: 0.6432 (pt) REVERT: A 610 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7551 (ttmt) REVERT: A 652 TYR cc_start: 0.8181 (t80) cc_final: 0.7712 (t80) REVERT: B 461 ILE cc_start: 0.6777 (OUTLIER) cc_final: 0.6434 (pt) REVERT: B 610 LYS cc_start: 0.8077 (mtmt) cc_final: 0.7555 (ttmt) REVERT: B 652 TYR cc_start: 0.8180 (t80) cc_final: 0.7713 (t80) REVERT: C 461 ILE cc_start: 0.6774 (OUTLIER) cc_final: 0.6432 (pt) REVERT: C 610 LYS cc_start: 0.8070 (mtmt) cc_final: 0.7549 (ttmt) REVERT: C 652 TYR cc_start: 0.8181 (t80) cc_final: 0.7712 (t80) REVERT: D 461 ILE cc_start: 0.6779 (OUTLIER) cc_final: 0.6433 (pt) REVERT: D 610 LYS cc_start: 0.8069 (mtmt) cc_final: 0.7549 (ttmt) REVERT: D 652 TYR cc_start: 0.8183 (t80) cc_final: 0.7709 (t80) outliers start: 31 outliers final: 23 residues processed: 160 average time/residue: 0.1666 time to fit residues: 36.4833 Evaluate side-chains 167 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 140 time to evaluate : 0.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 461 ILE Chi-restraints excluded: chain A residue 471 PHE Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain B residue 461 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 461 ILE Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 532 LEU Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain C residue 650 LEU Chi-restraints excluded: chain D residue 461 ILE Chi-restraints excluded: chain D residue 471 PHE Chi-restraints excluded: chain D residue 532 LEU Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Chi-restraints excluded: chain D residue 623 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 9 optimal weight: 2.9990 chunk 48 optimal weight: 0.8980 chunk 62 optimal weight: 0.8980 chunk 71 optimal weight: 5.9990 chunk 47 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 chunk 53 optimal weight: 0.9990 chunk 51 optimal weight: 4.9990 chunk 39 optimal weight: 0.5980 chunk 52 optimal weight: 8.9990 chunk 33 optimal weight: 7.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- 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: 0.7684 moved from start: 0.2591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 6756 Z= 0.168 Angle : 0.579 8.634 9224 Z= 0.280 Chirality : 0.040 0.144 1136 Planarity : 0.003 0.018 1100 Dihedral : 4.271 14.754 920 Min Nonbonded Distance : 2.289 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.66 % Favored : 92.34 % Rotamer: Outliers : 3.55 % Allowed : 30.25 % Favored : 66.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.28 (0.29), residues: 836 helix: 0.22 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.30 (0.51), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 585 HIS 0.001 0.000 HIS B 485 PHE 0.020 0.001 PHE A 617 TYR 0.009 0.001 TYR A 616 ARG 0.005 0.001 ARG B 531 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 156 time to evaluate : 0.761 Fit side-chains REVERT: A 461 ILE cc_start: 0.6742 (OUTLIER) cc_final: 0.6395 (pt) REVERT: A 528 ARG cc_start: 0.8533 (mtt-85) cc_final: 0.8142 (mtp180) REVERT: A 610 LYS cc_start: 0.7988 (mtmt) cc_final: 0.7481 (ttmt) REVERT: A 652 TYR cc_start: 0.8221 (t80) cc_final: 0.7722 (t80) REVERT: B 461 ILE cc_start: 0.6738 (OUTLIER) cc_final: 0.6395 (pt) REVERT: B 528 ARG cc_start: 0.8534 (mtt-85) cc_final: 0.8143 (mtp180) REVERT: B 610 LYS cc_start: 0.7988 (mtmt) cc_final: 0.7482 (ttmt) REVERT: B 652 TYR cc_start: 0.8216 (t80) cc_final: 0.7761 (t80) REVERT: C 461 ILE cc_start: 0.6735 (OUTLIER) cc_final: 0.6389 (pt) REVERT: C 528 ARG cc_start: 0.8535 (mtt-85) cc_final: 0.8144 (mtp180) REVERT: C 610 LYS cc_start: 0.7982 (mtmt) cc_final: 0.7477 (ttmt) REVERT: C 652 TYR cc_start: 0.8215 (t80) cc_final: 0.7761 (t80) REVERT: D 461 ILE cc_start: 0.6738 (OUTLIER) cc_final: 0.6392 (pt) REVERT: D 528 ARG cc_start: 0.8536 (mtt-85) cc_final: 0.8143 (mtp180) REVERT: D 610 LYS cc_start: 0.7982 (mtmt) cc_final: 0.7477 (ttmt) REVERT: D 652 TYR cc_start: 0.8210 (t80) cc_final: 0.7752 (t80) outliers start: 23 outliers final: 18 residues processed: 172 average time/residue: 0.1707 time to fit residues: 39.1942 Evaluate side-chains 170 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 148 time to evaluate : 0.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 461 ILE Chi-restraints excluded: chain A residue 471 PHE Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain B residue 461 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 461 ILE Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 532 LEU Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain C residue 650 LEU Chi-restraints excluded: chain D residue 461 ILE Chi-restraints excluded: chain D residue 471 PHE Chi-restraints excluded: chain D residue 532 LEU Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 623 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 50 optimal weight: 9.9990 chunk 25 optimal weight: 8.9990 chunk 16 optimal weight: 0.8980 chunk 53 optimal weight: 2.9990 chunk 57 optimal weight: 3.9990 chunk 41 optimal weight: 0.9980 chunk 7 optimal weight: 10.0000 chunk 66 optimal weight: 10.0000 chunk 77 optimal weight: 5.9990 chunk 81 optimal weight: 0.0060 chunk 74 optimal weight: 10.0000 overall best weight: 1.7800 ------------------------------------------------------------------------------- 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: 0.7747 moved from start: 0.2429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 6756 Z= 0.259 Angle : 0.621 8.336 9224 Z= 0.309 Chirality : 0.043 0.166 1136 Planarity : 0.003 0.032 1100 Dihedral : 4.594 16.297 920 Min Nonbonded Distance : 2.227 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.61 % Favored : 91.39 % Rotamer: Outliers : 4.32 % Allowed : 30.56 % Favored : 65.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.29), residues: 836 helix: 0.20 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.52 (0.50), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 568 HIS 0.002 0.001 HIS A 492 PHE 0.017 0.002 PHE A 617 TYR 0.013 0.002 TYR A 616 ARG 0.002 0.001 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 152 time to evaluate : 0.788 Fit side-chains REVERT: A 585 TRP cc_start: 0.8273 (p-90) cc_final: 0.7802 (p-90) REVERT: A 610 LYS cc_start: 0.8090 (mtmt) cc_final: 0.7582 (ttmt) REVERT: A 652 TYR cc_start: 0.8286 (t80) cc_final: 0.7804 (t80) REVERT: B 585 TRP cc_start: 0.8276 (p-90) cc_final: 0.7816 (p-90) REVERT: B 610 LYS cc_start: 0.8095 (mtmt) cc_final: 0.7583 (ttmt) REVERT: B 652 TYR cc_start: 0.8306 (t80) cc_final: 0.7820 (t80) REVERT: C 585 TRP cc_start: 0.8272 (p-90) cc_final: 0.7814 (p-90) REVERT: C 610 LYS cc_start: 0.8088 (mtmt) cc_final: 0.7578 (ttmt) REVERT: C 652 TYR cc_start: 0.8309 (t80) cc_final: 0.7821 (t80) REVERT: D 585 TRP cc_start: 0.8271 (p-90) cc_final: 0.7800 (p-90) REVERT: D 610 LYS cc_start: 0.8086 (mtmt) cc_final: 0.7575 (ttmt) REVERT: D 652 TYR cc_start: 0.8298 (t80) cc_final: 0.7769 (t80) outliers start: 28 outliers final: 24 residues processed: 168 average time/residue: 0.1579 time to fit residues: 36.3231 Evaluate side-chains 176 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 152 time to evaluate : 0.757 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 471 PHE Chi-restraints excluded: chain A residue 532 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 532 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 532 LEU Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain C residue 650 LEU Chi-restraints excluded: chain D residue 471 PHE Chi-restraints excluded: chain D residue 532 LEU Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Chi-restraints excluded: chain D residue 623 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 2.9990 chunk 81 optimal weight: 4.9990 chunk 47 optimal weight: 7.9990 chunk 34 optimal weight: 0.5980 chunk 62 optimal weight: 0.7980 chunk 24 optimal weight: 7.9990 chunk 71 optimal weight: 10.0000 chunk 74 optimal weight: 9.9990 chunk 78 optimal weight: 0.9980 chunk 51 optimal weight: 8.9990 chunk 83 optimal weight: 0.6980 overall best weight: 1.2182 ------------------------------------------------------------------------------- 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: 0.7717 moved from start: 0.2681 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 6756 Z= 0.207 Angle : 0.608 8.242 9224 Z= 0.300 Chirality : 0.042 0.164 1136 Planarity : 0.003 0.033 1100 Dihedral : 4.529 16.621 920 Min Nonbonded Distance : 2.274 Molprobity Statistics. All-atom Clashscore : 11.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.13 % Favored : 91.87 % Rotamer: Outliers : 4.01 % Allowed : 34.41 % Favored : 61.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.30), residues: 836 helix: 0.18 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.28 (0.51), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 568 HIS 0.001 0.000 HIS B 485 PHE 0.024 0.002 PHE A 617 TYR 0.011 0.002 TYR A 616 ARG 0.002 0.000 ARG D 531 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 150 time to evaluate : 0.815 Fit side-chains REVERT: A 610 LYS cc_start: 0.8052 (mtmt) cc_final: 0.7562 (ttmt) REVERT: A 652 TYR cc_start: 0.8276 (t80) cc_final: 0.7805 (t80) REVERT: B 610 LYS cc_start: 0.8052 (mtmt) cc_final: 0.7566 (ttmt) REVERT: B 652 TYR cc_start: 0.8313 (t80) cc_final: 0.7884 (t80) REVERT: C 610 LYS cc_start: 0.8047 (mtmt) cc_final: 0.7563 (ttmt) REVERT: C 652 TYR cc_start: 0.8316 (t80) cc_final: 0.7882 (t80) REVERT: D 610 LYS cc_start: 0.8040 (mtmt) cc_final: 0.7558 (ttmt) REVERT: D 652 TYR cc_start: 0.8306 (t80) cc_final: 0.7828 (t80) outliers start: 26 outliers final: 19 residues processed: 165 average time/residue: 0.1534 time to fit residues: 34.7565 Evaluate side-chains 169 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 150 time to evaluate : 0.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 471 PHE Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 618 THR Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 618 THR Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 471 PHE Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 618 THR Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain C residue 650 LEU Chi-restraints excluded: chain D residue 471 PHE Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 618 THR Chi-restraints excluded: chain D residue 623 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 51 optimal weight: 0.0370 chunk 39 optimal weight: 0.6980 chunk 58 optimal weight: 0.3980 chunk 87 optimal weight: 0.8980 chunk 80 optimal weight: 0.0040 chunk 69 optimal weight: 10.0000 chunk 7 optimal weight: 0.0570 chunk 53 optimal weight: 0.7980 chunk 42 optimal weight: 2.9990 chunk 55 optimal weight: 6.9990 chunk 74 optimal weight: 10.0000 overall best weight: 0.2388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 592 GLN B 592 GLN C 592 GLN D 592 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7598 moved from start: 0.3310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 6756 Z= 0.138 Angle : 0.579 7.699 9224 Z= 0.281 Chirality : 0.039 0.158 1136 Planarity : 0.003 0.023 1100 Dihedral : 4.148 17.665 920 Min Nonbonded Distance : 2.296 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 1.85 % Allowed : 35.49 % Favored : 62.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.30), residues: 836 helix: 0.42 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.14 (0.51), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 412 HIS 0.001 0.000 HIS D 562 PHE 0.024 0.001 PHE A 617 TYR 0.007 0.001 TYR A 652 ARG 0.002 0.000 ARG D 531 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 164 time to evaluate : 0.765 Fit side-chains REVERT: A 610 LYS cc_start: 0.8011 (mtmt) cc_final: 0.7511 (ttmt) REVERT: A 652 TYR cc_start: 0.8194 (t80) cc_final: 0.7869 (t80) REVERT: B 610 LYS cc_start: 0.8007 (mtmt) cc_final: 0.7508 (ttmt) REVERT: B 652 TYR cc_start: 0.8226 (t80) cc_final: 0.7921 (t80) REVERT: C 610 LYS cc_start: 0.7966 (mtmt) cc_final: 0.7465 (ttmt) REVERT: C 652 TYR cc_start: 0.8228 (t80) cc_final: 0.7921 (t80) REVERT: D 610 LYS cc_start: 0.8000 (mtmt) cc_final: 0.7502 (ttmt) REVERT: D 652 TYR cc_start: 0.8191 (t80) cc_final: 0.7890 (t80) outliers start: 12 outliers final: 8 residues processed: 172 average time/residue: 0.1762 time to fit residues: 40.0991 Evaluate side-chains 162 residues out of total 748 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 154 time to evaluate : 0.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 623 THR Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 623 THR Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 623 THR Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 623 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 21 optimal weight: 0.9990 chunk 64 optimal weight: 0.8980 chunk 10 optimal weight: 0.2980 chunk 19 optimal weight: 0.8980 chunk 69 optimal weight: 9.9990 chunk 29 optimal weight: 0.9990 chunk 71 optimal weight: 20.0000 chunk 8 optimal weight: 9.9990 chunk 12 optimal weight: 4.9990 chunk 61 optimal weight: 0.9990 chunk 3 optimal weight: 9.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- 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 = 0.4072 r_free = 0.4072 target = 0.169120 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.126632 restraints weight = 12042.081| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.129441 restraints weight = 7021.355| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.131122 restraints weight = 5043.950| |-----------------------------------------------------------------------------| r_work (final): 0.3592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7667 moved from start: 0.3228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 6756 Z= 0.177 Angle : 0.615 7.946 9224 Z= 0.301 Chirality : 0.041 0.154 1136 Planarity : 0.004 0.051 1100 Dihedral : 4.258 19.928 920 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.66 % Favored : 92.34 % Rotamer: Outliers : 1.23 % Allowed : 37.35 % Favored : 61.42 % 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: 0.06 (0.30), residues: 836 helix: 0.44 (0.20), residues: 656 sheet: None (None), residues: 0 loop : -1.08 (0.51), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 585 HIS 0.001 0.000 HIS D 562 PHE 0.023 0.002 PHE A 617 TYR 0.014 0.002 TYR C 420 ARG 0.001 0.000 ARG A 528 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1582.23 seconds wall clock time: 30 minutes 11.40 seconds (1811.40 seconds total)