Starting phenix.real_space_refine on Thu Jul 18 18:57:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ve3_43163/07_2024/8ve3_43163.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ve3_43163/07_2024/8ve3_43163.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/8ve3_43163/07_2024/8ve3_43163.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ve3_43163/07_2024/8ve3_43163.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ve3_43163/07_2024/8ve3_43163.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ve3_43163/07_2024/8ve3_43163.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= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 3 5.16 5 C 2111 2.51 5 N 557 2.21 5 O 539 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 3210 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 813 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 813 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 7, 'TRANS': 109} Unresolved non-hydrogen bonds: 92 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 69 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLU:plan': 9, 'ARG:plan': 2, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 58 Chain: "B" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 801 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 7, 'TRANS': 109} Unresolved non-hydrogen bonds: 104 Unresolved non-hydrogen angles: 128 Unresolved non-hydrogen dihedrals: 80 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLU:plan': 10, 'ASN:plan1': 1, 'ASP:plan': 3, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 67 Chain: "C" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 801 Classifications: {'peptide': 116} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 7, 'TRANS': 108} Unresolved non-hydrogen bonds: 95 Unresolved non-hydrogen angles: 119 Unresolved non-hydrogen dihedrals: 71 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLU:plan': 9, 'ASN:plan1': 2, 'ARG:plan': 2, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 67 Chain: "D" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 795 Classifications: {'peptide': 116} Incomplete info: {'truncation_to_alanine': 35} Link IDs: {'PTRANS': 6, 'TRANS': 109} Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 130 Unresolved non-hydrogen dihedrals: 76 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLU:plan': 10, 'ASN:plan1': 3, 'ARG:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 69 Time building chain proxies: 2.71, per 1000 atoms: 0.84 Number of scatterers: 3210 At special positions: 0 Unit cell: (76.432, 66.316, 65.192, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 3 16.00 O 539 8.00 N 557 7.00 C 2111 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: 1.21 Conformation dependent library (CDL) restraints added in 653.0 milliseconds 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 876 Finding SS restraints... Secondary structure from input PDB file: 4 helices and 5 sheets defined 8.2% alpha, 51.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.47 Creating SS restraints... Processing helix chain 'A' and resid 74 through 83 removed outlier: 3.859A pdb=" N TYR A 78 " --> pdb=" O ASP A 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 75 through 83 Processing helix chain 'C' and resid 74 through 83 removed outlier: 3.747A pdb=" N TYR C 78 " --> pdb=" O ASP C 74 " (cutoff:3.500A) Processing helix chain 'D' and resid 75 through 83 Processing sheet with id=AA1, first strand: chain 'A' and resid 23 through 24 removed outlier: 6.142A pdb=" N MET A 13 " --> pdb=" O ILE A 107 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N ALA A 109 " --> pdb=" O MET A 13 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N LYS A 15 " --> pdb=" O ALA A 109 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU A 111 " --> pdb=" O LYS A 15 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N LEU A 17 " --> pdb=" O LEU A 111 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N MET B 13 " --> pdb=" O ILE B 107 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N ALA B 109 " --> pdb=" O MET B 13 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N LYS B 15 " --> pdb=" O ALA B 109 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N LEU B 111 " --> pdb=" O LYS B 15 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU B 17 " --> pdb=" O LEU B 111 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER B 23 " --> pdb=" O ASP B 18 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 23 through 24 removed outlier: 6.142A pdb=" N MET A 13 " --> pdb=" O ILE A 107 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N ALA A 109 " --> pdb=" O MET A 13 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N LYS A 15 " --> pdb=" O ALA A 109 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU A 111 " --> pdb=" O LYS A 15 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N LEU A 17 " --> pdb=" O LEU A 111 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N MET B 13 " --> pdb=" O ILE B 107 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N ALA B 109 " --> pdb=" O MET B 13 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N LYS B 15 " --> pdb=" O ALA B 109 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N LEU B 111 " --> pdb=" O LYS B 15 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU B 17 " --> pdb=" O LEU B 111 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N VAL B 14 " --> pdb=" O LEU B 55 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 41 through 48 removed outlier: 5.839A pdb=" N ARG A 34 " --> pdb=" O PRO A 43 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS A 70 " --> pdb=" O PHE A 33 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N ILE A 68 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N HIS A 88 " --> pdb=" O PHE B 95 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N PHE B 95 " --> pdb=" O HIS A 88 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N HIS A 90 " --> pdb=" O VAL B 93 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N VAL B 93 " --> pdb=" O HIS A 90 " (cutoff:3.500A) removed outlier: 8.602A pdb=" N GLU A 92 " --> pdb=" O ALA B 91 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N ALA B 91 " --> pdb=" O GLU A 92 " (cutoff:3.500A) removed outlier: 7.453A pdb=" N VAL A 94 " --> pdb=" O GLU B 89 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE B 95 " --> pdb=" O TYR B 69 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N ILE B 68 " --> pdb=" O LYS B 35 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ALA B 29 " --> pdb=" O ASP B 74 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ARG B 34 " --> pdb=" O PRO B 43 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 23 through 24 removed outlier: 6.452A pdb=" N LYS C 15 " --> pdb=" O ALA C 109 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N LEU C 111 " --> pdb=" O LYS C 15 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N LEU C 17 " --> pdb=" O LEU C 111 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THR C 106 " --> pdb=" O VAL C 121 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER D 115 " --> pdb=" O SER D 112 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N MET D 13 " --> pdb=" O ILE D 107 " (cutoff:3.500A) removed outlier: 7.512A pdb=" N ALA D 109 " --> pdb=" O MET D 13 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N LYS D 15 " --> pdb=" O ALA D 109 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N LEU D 111 " --> pdb=" O LYS D 15 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N LEU D 17 " --> pdb=" O LEU D 111 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 41 through 48 removed outlier: 6.240A pdb=" N ARG C 34 " --> pdb=" O PRO C 43 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N ILE C 68 " --> pdb=" O LYS C 35 " (cutoff:3.500A) removed outlier: 7.903A pdb=" N VAL D 94 " --> pdb=" O GLU C 89 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N ALA C 91 " --> pdb=" O GLU D 92 " (cutoff:3.500A) removed outlier: 8.707A pdb=" N GLU D 92 " --> pdb=" O ALA C 91 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE D 95 " --> pdb=" O TYR D 69 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N ILE D 68 " --> pdb=" O LYS D 35 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS D 70 " --> pdb=" O PHE D 33 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N ALA D 29 " --> pdb=" O ASP D 74 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL D 30 " --> pdb=" O GLY D 47 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLY D 47 " --> pdb=" O VAL D 30 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N ARG D 34 " --> pdb=" O PRO D 43 " (cutoff:3.500A) 156 hydrogen bonds defined for protein. 423 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: 0.87 Time building geometry restraints manager: 1.34 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: 1005 1.34 - 1.46: 840 1.46 - 1.58: 1457 1.58 - 1.69: 0 1.69 - 1.81: 3 Bond restraints: 3305 Sorted by residual: bond pdb=" CG LEU C 111 " pdb=" CD1 LEU C 111 " ideal model delta sigma weight residual 1.521 1.481 0.040 3.30e-02 9.18e+02 1.45e+00 bond pdb=" CB VAL C 16 " pdb=" CG1 VAL C 16 " ideal model delta sigma weight residual 1.521 1.487 0.034 3.30e-02 9.18e+02 1.09e+00 bond pdb=" CG ARG D 34 " pdb=" CD ARG D 34 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.13e-01 bond pdb=" N GLY C 22 " pdb=" CA GLY C 22 " ideal model delta sigma weight residual 1.454 1.441 0.013 1.45e-02 4.76e+03 8.53e-01 bond pdb=" CB VAL D 16 " pdb=" CG1 VAL D 16 " ideal model delta sigma weight residual 1.521 1.493 0.028 3.30e-02 9.18e+02 7.31e-01 ... (remaining 3300 not shown) Histogram of bond angle deviations from ideal: 102.16 - 108.56: 255 108.56 - 114.96: 1842 114.96 - 121.36: 1513 121.36 - 127.76: 897 127.76 - 134.16: 46 Bond angle restraints: 4553 Sorted by residual: angle pdb=" CB ARG A 34 " pdb=" CG ARG A 34 " pdb=" CD ARG A 34 " ideal model delta sigma weight residual 111.30 115.69 -4.39 2.30e+00 1.89e-01 3.65e+00 angle pdb=" CG ARG A 34 " pdb=" CD ARG A 34 " pdb=" NE ARG A 34 " ideal model delta sigma weight residual 112.00 116.00 -4.00 2.20e+00 2.07e-01 3.31e+00 angle pdb=" N PHE B 87 " pdb=" CA PHE B 87 " pdb=" C PHE B 87 " ideal model delta sigma weight residual 113.12 110.92 2.20 1.25e+00 6.40e-01 3.10e+00 angle pdb=" N SER D 112 " pdb=" CA SER D 112 " pdb=" C SER D 112 " ideal model delta sigma weight residual 109.09 106.14 2.95 1.74e+00 3.30e-01 2.87e+00 angle pdb=" C ARG A 103 " pdb=" N ARG A 104 " pdb=" CA ARG A 104 " ideal model delta sigma weight residual 122.72 120.43 2.29 1.38e+00 5.25e-01 2.76e+00 ... (remaining 4548 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.77: 1685 11.77 - 23.54: 132 23.54 - 35.31: 47 35.31 - 47.08: 16 47.08 - 58.85: 3 Dihedral angle restraints: 1883 sinusoidal: 525 harmonic: 1358 Sorted by residual: dihedral pdb=" CA PRO B 86 " pdb=" C PRO B 86 " pdb=" N PHE B 87 " pdb=" CA PHE B 87 " ideal model delta harmonic sigma weight residual 180.00 162.30 17.70 0 5.00e+00 4.00e-02 1.25e+01 dihedral pdb=" CA LEU D 111 " pdb=" C LEU D 111 " pdb=" N SER D 112 " pdb=" CA SER D 112 " ideal model delta harmonic sigma weight residual 180.00 164.00 16.00 0 5.00e+00 4.00e-02 1.02e+01 dihedral pdb=" CA LEU C 111 " pdb=" C LEU C 111 " pdb=" N SER C 112 " pdb=" CA SER C 112 " ideal model delta harmonic sigma weight residual 180.00 164.15 15.85 0 5.00e+00 4.00e-02 1.01e+01 ... (remaining 1880 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 264 0.027 - 0.054: 155 0.054 - 0.081: 52 0.081 - 0.109: 49 0.109 - 0.136: 25 Chirality restraints: 545 Sorted by residual: chirality pdb=" CA VAL D 28 " pdb=" N VAL D 28 " pdb=" C VAL D 28 " pdb=" CB VAL D 28 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.60e-01 chirality pdb=" CA VAL A 93 " pdb=" N VAL A 93 " pdb=" C VAL A 93 " pdb=" CB VAL A 93 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.57e-01 chirality pdb=" CA VAL C 16 " pdb=" N VAL C 16 " pdb=" C VAL C 16 " pdb=" CB VAL C 16 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.46e-01 ... (remaining 542 not shown) Planarity restraints: 572 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER B 85 " -0.028 5.00e-02 4.00e+02 4.20e-02 2.82e+00 pdb=" N PRO B 86 " 0.073 5.00e-02 4.00e+02 pdb=" CA PRO B 86 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO B 86 " -0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 112 " 0.022 5.00e-02 4.00e+02 3.35e-02 1.80e+00 pdb=" N PRO A 113 " -0.058 5.00e-02 4.00e+02 pdb=" CA PRO A 113 " 0.017 5.00e-02 4.00e+02 pdb=" CD PRO A 113 " 0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS A 10 " 0.021 5.00e-02 4.00e+02 3.22e-02 1.66e+00 pdb=" N PRO A 11 " -0.056 5.00e-02 4.00e+02 pdb=" CA PRO A 11 " 0.016 5.00e-02 4.00e+02 pdb=" CD PRO A 11 " 0.018 5.00e-02 4.00e+02 ... (remaining 569 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 298 2.74 - 3.28: 2964 3.28 - 3.82: 5133 3.82 - 4.36: 5680 4.36 - 4.90: 10820 Nonbonded interactions: 24895 Sorted by model distance: nonbonded pdb=" O VAL C 65 " pdb=" OH TYR C 69 " model vdw 2.204 2.440 nonbonded pdb=" O VAL D 65 " pdb=" OH TYR D 69 " model vdw 2.255 2.440 nonbonded pdb=" NZ LYS A 15 " pdb=" O SER A 52 " model vdw 2.276 2.520 nonbonded pdb=" O VAL B 65 " pdb=" OH TYR B 69 " model vdw 2.354 2.440 nonbonded pdb=" N VAL D 28 " pdb=" OG1 THR D 49 " model vdw 2.398 2.520 ... (remaining 24890 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 10 and (name N or name CA or name C or name O or name CB \ )) or resid 11 through 14 or (resid 15 and (name N or name CA or name C or name \ O or name CB )) or resid 16 through 19 or (resid 20 and (name N or name CA or na \ me C or name O or name CB )) or resid 21 through 26 or (resid 27 and (name N or \ name CA or name C or name O or name CB )) or resid 28 through 33 or (resid 34 an \ d (name N or name CA or name C or name O or name CB )) or resid 35 through 48 or \ (resid 49 through 52 and (name N or name CA or name C or name O or name CB )) o \ r resid 53 or (resid 54 and (name N or name CA or name C or name O or name CB )) \ or resid 55 through 58 or (resid 59 through 63 and (name N or name CA or name C \ or name O or name CB )) or resid 64 through 74 or (resid 75 and (name N or name \ CA or name C or name O or name CB )) or resid 76 through 79 or (resid 80 throug \ h 81 and (name N or name CA or name C or name O or name CB )) or resid 82 throug \ h 97 or (resid 98 through 100 and (name N or name CA or name C or name O or name \ CB )) or resid 101 through 111 or (resid 112 and (name N or name CA or name C o \ r name O or name CB )) or resid 113 through 114 or (resid 115 and (name N or nam \ e CA or name C or name O or name CB )) or resid 116 or (resid 117 and (name N or \ name CA or name C or name O or name CB )) or resid 118 through 123 or (resid 12 \ 4 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'B' and (resid 10 through 14 or (resid 15 and (name N or name CA or name \ C or name O or name CB )) or resid 16 through 17 or (resid 18 through 20 and (na \ me N or name CA or name C or name O or name CB )) or resid 21 through 45 or (res \ id 46 and (name N or name CA or name C or name O or name CB )) or resid 47 throu \ gh 48 or (resid 49 through 52 and (name N or name CA or name C or name O or name \ CB )) or resid 53 through 76 or (resid 77 and (name N or name CA or name C or n \ ame O or name CB )) or resid 78 through 83 or (resid 84 through 85 and (name N o \ r name CA or name C or name O or name CB )) or resid 86 through 93 or (resid 94 \ and (name N or name CA or name C or name O or name CB )) or resid 95 or (resid 9 \ 6 through 100 and (name N or name CA or name C or name O or name CB )) or resid \ 101 through 122 or (resid 123 through 124 and (name N or name CA or name C or na \ me O or name CB )))) selection = (chain 'C' and ((resid 10 and (name N or name CA or name C or name O or name CB \ )) or resid 11 through 14 or (resid 15 and (name N or name CA or name C or name \ O or name CB )) or resid 16 through 19 or (resid 20 and (name N or name CA or na \ me C or name O or name CB )) or resid 21 through 33 or (resid 34 and (name N or \ name CA or name C or name O or name CB )) or resid 35 through 49 or (resid 50 th \ rough 52 and (name N or name CA or name C or name O or name CB )) or resid 53 th \ rough 58 or (resid 59 through 63 and (name N or name CA or name C or name O or n \ ame CB )) or resid 64 through 71 or (resid 72 and (name N or name CA or name C o \ r name O or name CB )) or resid 73 through 74 or (resid 75 and (name N or name C \ A or name C or name O or name CB )) or resid 76 through 83 or (resid 84 through \ 85 and (name N or name CA or name C or name O or name CB )) or resid 86 through \ 93 or (resid 94 and (name N or name CA or name C or name O or name CB )) or resi \ d 95 or (resid 96 through 100 and (name N or name CA or name C or name O or name \ CB )) or resid 101 through 111 or (resid 112 and (name N or name CA or name C o \ r name O or name CB )) or resid 113 through 116 or (resid 117 and (name N or nam \ e CA or name C or name O or name CB )) or resid 118 through 122 or (resid 123 th \ rough 124 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'D' and ((resid 10 and (name N or name CA or name C or name O or name CB \ )) or resid 11 through 25 or (resid 26 through 27 and (name N or name CA or name \ C or name O or name CB )) or resid 28 through 33 or (resid 34 and (name N or na \ me CA or name C or name O or name CB )) or resid 35 through 48 or (resid 49 thro \ ugh 52 and (name N or name CA or name C or name O or name CB )) or resid 53 thro \ ugh 74 or (resid 75 and (name N or name CA or name C or name O or name CB )) or \ resid 76 or (resid 77 and (name N or name CA or name C or name O or name CB )) o \ r resid 78 through 79 or (resid 80 through 81 and (name N or name CA or name C o \ r name O or name CB )) or resid 82 through 93 or (resid 94 and (name N or name C \ A or name C or name O or name CB )) or resid 95 through 102 or (resid 103 throug \ h 104 and (name N or name CA or name C or name O or name CB )) or resid 105 thro \ ugh 111 or (resid 112 and (name N or name CA or name C or name O or name CB )) o \ r resid 113 through 116 or (resid 117 and (name N or name CA or name C or name O \ or name CB )) or resid 118 or (resid 119 through 120 and (name N or name CA or \ name C or name O or name CB )) or resid 121 through 124)) } 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: 0.830 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: 0.160 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 14.220 Find NCS groups from input model: 0.160 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7660 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 : 0.005 0.040 3305 Z= 0.322 Angle : 0.650 5.865 4553 Z= 0.363 Chirality : 0.050 0.136 545 Planarity : 0.005 0.042 572 Dihedral : 11.271 58.852 1007 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer: Outliers : 0.00 % Allowed : 0.39 % Favored : 99.61 % 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: 0.45 (0.40), residues: 458 helix: 0.74 (0.99), residues: 32 sheet: 0.57 (0.35), residues: 220 loop : 0.06 (0.44), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP D 79 HIS 0.003 0.001 HIS D 88 PHE 0.016 0.002 PHE A 64 TYR 0.014 0.002 TYR C 105 ARG 0.003 0.001 ARG A 34 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 62 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 62 time to evaluate : 0.356 Fit side-chains revert: symmetry clash REVERT: B 15 LYS cc_start: 0.8595 (ttpt) cc_final: 0.8288 (tttt) outliers start: 0 outliers final: 0 residues processed: 62 average time/residue: 0.1982 time to fit residues: 14.2318 Evaluate side-chains 55 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 55 time to evaluate : 0.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 37 optimal weight: 1.9990 chunk 33 optimal weight: 0.6980 chunk 18 optimal weight: 0.7980 chunk 11 optimal weight: 4.9990 chunk 22 optimal weight: 0.7980 chunk 17 optimal weight: 0.7980 chunk 34 optimal weight: 3.9990 chunk 13 optimal weight: 0.9990 chunk 20 optimal weight: 1.9990 chunk 25 optimal weight: 5.9990 chunk 39 optimal weight: 6.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7553 moved from start: 0.1284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 3305 Z= 0.164 Angle : 0.549 6.159 4553 Z= 0.279 Chirality : 0.048 0.141 545 Planarity : 0.005 0.039 572 Dihedral : 4.099 18.759 490 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 1.17 % Allowed : 10.16 % Favored : 88.67 % 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: 0.52 (0.40), residues: 458 helix: 0.62 (0.90), residues: 36 sheet: 0.67 (0.36), residues: 208 loop : 0.10 (0.43), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 79 HIS 0.002 0.001 HIS B 88 PHE 0.010 0.001 PHE A 44 TYR 0.011 0.001 TYR D 116 ARG 0.003 0.001 ARG A 34 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 72 time to evaluate : 0.360 Fit side-chains REVERT: D 69 TYR cc_start: 0.7517 (m-10) cc_final: 0.7258 (m-10) outliers start: 3 outliers final: 3 residues processed: 74 average time/residue: 0.1813 time to fit residues: 15.5216 Evaluate side-chains 70 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 67 time to evaluate : 0.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 121 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 22 optimal weight: 3.9990 chunk 12 optimal weight: 0.7980 chunk 33 optimal weight: 0.3980 chunk 27 optimal weight: 2.9990 chunk 11 optimal weight: 1.9990 chunk 40 optimal weight: 0.4980 chunk 43 optimal weight: 0.6980 chunk 35 optimal weight: 5.9990 chunk 39 optimal weight: 2.9990 chunk 13 optimal weight: 4.9990 chunk 32 optimal weight: 3.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 ASN B 98 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7545 moved from start: 0.1752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 3305 Z= 0.153 Angle : 0.529 6.214 4553 Z= 0.267 Chirality : 0.048 0.138 545 Planarity : 0.004 0.041 572 Dihedral : 3.785 17.813 490 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 3.52 % Allowed : 12.89 % Favored : 83.59 % 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: 0.70 (0.40), residues: 458 helix: 0.77 (0.95), residues: 36 sheet: 0.84 (0.36), residues: 208 loop : 0.15 (0.43), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 79 HIS 0.002 0.000 HIS B 88 PHE 0.013 0.001 PHE A 44 TYR 0.022 0.002 TYR C 78 ARG 0.006 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 66 time to evaluate : 0.341 Fit side-chains outliers start: 9 outliers final: 8 residues processed: 69 average time/residue: 0.2137 time to fit residues: 17.1133 Evaluate side-chains 71 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 63 time to evaluate : 0.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 117 SER Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain B residue 84 ILE Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain D residue 30 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 39 optimal weight: 7.9990 chunk 30 optimal weight: 7.9990 chunk 20 optimal weight: 0.9980 chunk 4 optimal weight: 0.1980 chunk 19 optimal weight: 3.9990 chunk 26 optimal weight: 5.9990 chunk 40 optimal weight: 4.9990 chunk 42 optimal weight: 9.9990 chunk 38 optimal weight: 9.9990 chunk 11 optimal weight: 1.9990 chunk 35 optimal weight: 4.9990 overall best weight: 2.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7649 moved from start: 0.1722 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 3305 Z= 0.284 Angle : 0.574 6.165 4553 Z= 0.296 Chirality : 0.050 0.142 545 Planarity : 0.005 0.042 572 Dihedral : 4.148 18.196 490 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 10.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 5.08 % Allowed : 14.84 % Favored : 80.08 % 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: 0.45 (0.40), residues: 458 helix: 0.47 (0.92), residues: 36 sheet: 0.67 (0.37), residues: 208 loop : 0.01 (0.44), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 79 HIS 0.004 0.001 HIS B 88 PHE 0.011 0.002 PHE A 33 TYR 0.018 0.002 TYR A 116 ARG 0.005 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 65 time to evaluate : 0.360 Fit side-chains REVERT: D 34 ARG cc_start: 0.7661 (tpt-90) cc_final: 0.7301 (tpp80) outliers start: 13 outliers final: 10 residues processed: 71 average time/residue: 0.1947 time to fit residues: 16.0532 Evaluate side-chains 74 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 64 time to evaluate : 0.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 84 ILE Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 118 THR Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 30 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 24 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 chunk 17 optimal weight: 10.0000 chunk 36 optimal weight: 10.0000 chunk 29 optimal weight: 0.3980 chunk 21 optimal weight: 2.9990 chunk 38 optimal weight: 7.9990 chunk 10 optimal weight: 0.9990 chunk 14 optimal weight: 6.9990 chunk 8 optimal weight: 8.9990 overall best weight: 2.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 98 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7649 moved from start: 0.1882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 3305 Z= 0.266 Angle : 0.566 6.115 4553 Z= 0.289 Chirality : 0.049 0.142 545 Planarity : 0.005 0.044 572 Dihedral : 4.102 18.248 490 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 10.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 3.91 % Allowed : 16.02 % Favored : 80.08 % 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: 0.33 (0.41), residues: 458 helix: 0.34 (0.90), residues: 36 sheet: 0.53 (0.37), residues: 208 loop : 0.01 (0.45), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP D 79 HIS 0.003 0.001 HIS B 88 PHE 0.014 0.002 PHE A 44 TYR 0.019 0.002 TYR A 116 ARG 0.006 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 65 time to evaluate : 0.351 Fit side-chains outliers start: 10 outliers final: 10 residues processed: 71 average time/residue: 0.1974 time to fit residues: 16.3319 Evaluate side-chains 73 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 63 time to evaluate : 0.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 84 ILE Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 118 THR Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 30 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 24 optimal weight: 3.9990 chunk 10 optimal weight: 5.9990 chunk 42 optimal weight: 8.9990 chunk 35 optimal weight: 5.9990 chunk 19 optimal weight: 0.9990 chunk 3 optimal weight: 7.9990 chunk 14 optimal weight: 10.0000 chunk 22 optimal weight: 0.0870 chunk 41 optimal weight: 3.9990 chunk 4 optimal weight: 9.9990 chunk 31 optimal weight: 2.9990 overall best weight: 2.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 ASN ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7663 moved from start: 0.1910 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 3305 Z= 0.279 Angle : 0.571 6.148 4553 Z= 0.292 Chirality : 0.049 0.145 545 Planarity : 0.005 0.043 572 Dihedral : 4.120 14.510 490 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 10.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 4.69 % Allowed : 16.80 % Favored : 78.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.41), residues: 458 helix: 0.37 (0.91), residues: 36 sheet: 0.61 (0.38), residues: 201 loop : -0.16 (0.44), residues: 221 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP D 79 HIS 0.003 0.001 HIS B 88 PHE 0.010 0.002 PHE A 33 TYR 0.026 0.002 TYR C 78 ARG 0.006 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 63 time to evaluate : 0.339 Fit side-chains REVERT: D 34 ARG cc_start: 0.7700 (tpt-90) cc_final: 0.7494 (ttt-90) outliers start: 12 outliers final: 11 residues processed: 70 average time/residue: 0.2454 time to fit residues: 20.3875 Evaluate side-chains 72 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 61 time to evaluate : 0.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 84 ILE Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 118 THR Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 30 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 24 optimal weight: 3.9990 chunk 35 optimal weight: 4.9990 chunk 23 optimal weight: 0.6980 chunk 42 optimal weight: 6.9990 chunk 26 optimal weight: 0.0870 chunk 25 optimal weight: 2.9990 chunk 19 optimal weight: 0.7980 chunk 16 optimal weight: 7.9990 chunk 12 optimal weight: 0.1980 chunk 8 optimal weight: 6.9990 chunk 28 optimal weight: 0.8980 overall best weight: 0.5358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 ASN A 98 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7535 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 3305 Z= 0.131 Angle : 0.509 6.186 4553 Z= 0.256 Chirality : 0.047 0.130 545 Planarity : 0.005 0.054 572 Dihedral : 3.629 17.032 490 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 3.52 % Allowed : 17.97 % Favored : 78.52 % 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: 0.50 (0.41), residues: 458 helix: 0.51 (0.91), residues: 36 sheet: 0.58 (0.38), residues: 210 loop : 0.19 (0.45), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 79 HIS 0.001 0.000 HIS D 56 PHE 0.016 0.001 PHE A 44 TYR 0.020 0.002 TYR A 116 ARG 0.005 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 70 time to evaluate : 0.491 Fit side-chains outliers start: 9 outliers final: 8 residues processed: 76 average time/residue: 0.2275 time to fit residues: 20.1238 Evaluate side-chains 73 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 65 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 123 THR Chi-restraints excluded: chain D residue 30 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 20 optimal weight: 7.9990 chunk 3 optimal weight: 0.8980 chunk 33 optimal weight: 7.9990 chunk 38 optimal weight: 0.0570 chunk 40 optimal weight: 5.9990 chunk 37 optimal weight: 3.9990 chunk 39 optimal weight: 2.9990 chunk 23 optimal weight: 5.9990 chunk 17 optimal weight: 8.9990 chunk 31 optimal weight: 3.9990 chunk 12 optimal weight: 0.3980 overall best weight: 1.6702 ------------------------------------------------------------------------------- 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: 0.7607 moved from start: 0.2261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 3305 Z= 0.209 Angle : 0.563 7.315 4553 Z= 0.281 Chirality : 0.048 0.141 545 Planarity : 0.004 0.043 572 Dihedral : 3.693 12.490 490 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 4.69 % Allowed : 19.14 % Favored : 76.17 % 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: 0.29 (0.41), residues: 458 helix: 0.39 (0.89), residues: 36 sheet: 0.40 (0.37), residues: 220 loop : 0.08 (0.46), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 79 HIS 0.003 0.001 HIS B 88 PHE 0.014 0.001 PHE A 44 TYR 0.021 0.002 TYR A 116 ARG 0.003 0.000 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 64 time to evaluate : 0.375 Fit side-chains REVERT: A 27 ASN cc_start: 0.8507 (p0) cc_final: 0.8286 (p0) outliers start: 12 outliers final: 11 residues processed: 71 average time/residue: 0.2085 time to fit residues: 17.1331 Evaluate side-chains 73 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 62 time to evaluate : 0.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 123 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 75 THR Chi-restraints excluded: chain D residue 76 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 35 optimal weight: 5.9990 chunk 37 optimal weight: 0.8980 chunk 39 optimal weight: 3.9990 chunk 25 optimal weight: 6.9990 chunk 41 optimal weight: 0.7980 chunk 19 optimal weight: 1.9990 chunk 29 optimal weight: 7.9990 chunk 43 optimal weight: 5.9990 chunk 40 optimal weight: 0.8980 chunk 34 optimal weight: 1.9990 chunk 3 optimal weight: 8.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- 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: 0.7588 moved from start: 0.2334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 3305 Z= 0.182 Angle : 0.556 6.601 4553 Z= 0.275 Chirality : 0.048 0.139 545 Planarity : 0.005 0.062 572 Dihedral : 3.747 17.422 490 Min Nonbonded Distance : 2.339 Molprobity Statistics. All-atom Clashscore : 8.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 4.30 % Allowed : 18.36 % Favored : 77.34 % 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: 0.29 (0.41), residues: 458 helix: 0.17 (0.90), residues: 36 sheet: 0.42 (0.37), residues: 220 loop : 0.10 (0.46), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 79 HIS 0.002 0.001 HIS B 88 PHE 0.014 0.001 PHE A 44 TYR 0.026 0.002 TYR C 78 ARG 0.010 0.001 ARG C 21 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 65 time to evaluate : 0.363 Fit side-chains REVERT: A 27 ASN cc_start: 0.8490 (p0) cc_final: 0.8269 (p0) outliers start: 11 outliers final: 11 residues processed: 71 average time/residue: 0.2122 time to fit residues: 17.4307 Evaluate side-chains 74 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 63 time to evaluate : 0.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 123 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 76 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 26 optimal weight: 0.7980 chunk 21 optimal weight: 1.9990 chunk 27 optimal weight: 7.9990 chunk 37 optimal weight: 0.5980 chunk 10 optimal weight: 3.9990 chunk 32 optimal weight: 0.8980 chunk 5 optimal weight: 7.9990 chunk 9 optimal weight: 4.9990 chunk 34 optimal weight: 6.9990 chunk 14 optimal weight: 6.9990 chunk 35 optimal weight: 7.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- 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: 0.7610 moved from start: 0.2341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 3305 Z= 0.211 Angle : 0.573 6.294 4553 Z= 0.286 Chirality : 0.048 0.143 545 Planarity : 0.005 0.044 572 Dihedral : 3.810 12.968 490 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 4.69 % Allowed : 18.75 % Favored : 76.56 % 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: 0.26 (0.41), residues: 458 helix: -0.03 (0.90), residues: 36 sheet: 0.57 (0.37), residues: 213 loop : -0.09 (0.44), residues: 209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 79 HIS 0.003 0.001 HIS B 88 PHE 0.014 0.001 PHE A 44 TYR 0.026 0.002 TYR C 78 ARG 0.012 0.001 ARG C 21 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 916 Ramachandran restraints generated. 458 Oldfield, 0 Emsley, 458 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 65 time to evaluate : 0.375 Fit side-chains outliers start: 12 outliers final: 11 residues processed: 71 average time/residue: 0.2225 time to fit residues: 18.2404 Evaluate side-chains 74 residues out of total 390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 63 time to evaluate : 0.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 55 LEU Chi-restraints excluded: chain A residue 118 THR Chi-restraints excluded: chain A residue 121 VAL Chi-restraints excluded: chain B residue 93 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain C residue 106 THR Chi-restraints excluded: chain C residue 117 SER Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain C residue 123 THR Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 76 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 44 random chunks: chunk 4 optimal weight: 0.0970 chunk 6 optimal weight: 9.9990 chunk 30 optimal weight: 7.9990 chunk 1 optimal weight: 3.9990 chunk 25 optimal weight: 5.9990 chunk 40 optimal weight: 2.9990 chunk 23 optimal weight: 0.9980 chunk 29 optimal weight: 0.5980 chunk 27 optimal weight: 9.9990 chunk 26 optimal weight: 3.9990 chunk 17 optimal weight: 6.9990 overall best weight: 1.7382 ------------------------------------------------------------------------------- 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 = 0.3901 r_free = 0.3901 target = 0.136921 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.112841 restraints weight = 5490.470| |-----------------------------------------------------------------------------| r_work (start): 0.3595 rms_B_bonded: 3.45 r_work: 0.3444 rms_B_bonded: 4.05 restraints_weight: 0.5000 r_work (final): 0.3444 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.2367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 3305 Z= 0.220 Angle : 0.581 6.210 4553 Z= 0.292 Chirality : 0.049 0.143 545 Planarity : 0.005 0.064 572 Dihedral : 3.945 19.156 490 Min Nonbonded Distance : 2.299 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 5.08 % Allowed : 18.36 % Favored : 76.56 % 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: 0.24 (0.41), residues: 458 helix: -0.05 (0.91), residues: 36 sheet: 0.56 (0.37), residues: 213 loop : -0.11 (0.44), residues: 209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 79 HIS 0.003 0.001 HIS B 88 PHE 0.014 0.001 PHE A 44 TYR 0.026 0.002 TYR C 78 ARG 0.005 0.001 ARG C 21 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1186.09 seconds wall clock time: 24 minutes 2.38 seconds (1442.38 seconds total)