Starting phenix.real_space_refine on Tue Feb 11 06:28:08 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.cif Found real_map, /net/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.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/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.map" model { file = "/net/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8k11_36783/02_2025/8k11_36783.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= 0.062 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 16 5.16 5 C 2794 2.51 5 N 716 2.21 5 O 876 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 4402 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 2089 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2089 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 3, 'PTRANS': 10, 'TRANS': 249} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "B" Number of atoms: 2089 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2089 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 3, 'PTRANS': 10, 'TRANS': 249} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 3.51, per 1000 atoms: 0.80 Number of scatterers: 4402 At special positions: 0 Unit cell: (79.54, 74.62, 67.24, 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 16 16.00 O 876 8.00 N 716 7.00 C 2794 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 117 " - pdb=" SG CYS A 207 " distance=2.03 Simple disulfide: pdb=" SG CYS A 197 " - pdb=" SG CYS A 256 " distance=2.03 Simple disulfide: pdb=" SG CYS B 117 " - pdb=" SG CYS B 207 " distance=2.03 Simple disulfide: pdb=" SG CYS B 197 " - pdb=" SG CYS B 256 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG O 1 " - " NAG O 2 " NAG-ASN " NAG A 301 " - " ASN A 27 " " NAG A 302 " - " ASN A 60 " " NAG A 303 " - " ASN A 123 " " NAG A 304 " - " ASN A 141 " " NAG B 301 " - " ASN B 27 " " NAG B 302 " - " ASN B 60 " " NAG B 303 " - " ASN B 123 " " NAG B 304 " - " ASN B 141 " " NAG C 1 " - " ASN B 54 " " NAG D 1 " - " ASN A 165 " " NAG E 1 " - " ASN B 165 " " NAG O 1 " - " ASN A 54 " Time building additional restraints: 1.11 Conformation dependent library (CDL) restraints added in 526.7 milliseconds 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1016 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 10 sheets defined 0.0% alpha, 41.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.54 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 31 removed outlier: 3.803A pdb=" N VAL A 57 " --> pdb=" O GLU A 126 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU A 126 " --> pdb=" O VAL A 57 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 39 through 43 Processing sheet with id=AA3, first strand: chain 'A' and resid 97 through 100 removed outlier: 6.067A pdb=" N LYS A 106 " --> pdb=" O VAL A 271 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 162 through 166 Processing sheet with id=AA5, first strand: chain 'A' and resid 172 through 177 Processing sheet with id=AA6, first strand: chain 'B' and resid 27 through 31 removed outlier: 3.805A pdb=" N VAL B 57 " --> pdb=" O GLU B 126 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU B 126 " --> pdb=" O VAL B 57 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 39 through 43 Processing sheet with id=AA8, first strand: chain 'B' and resid 97 through 100 removed outlier: 6.069A pdb=" N LYS B 106 " --> pdb=" O VAL B 271 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 162 through 166 Processing sheet with id=AB1, first strand: chain 'B' and resid 172 through 177 162 hydrogen bonds defined for protein. 432 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: 1.12 Time building geometry restraints manager: 1.27 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: 1402 1.34 - 1.46: 1071 1.46 - 1.58: 1995 1.58 - 1.70: 0 1.70 - 1.82: 24 Bond restraints: 4492 Sorted by residual: bond pdb=" N ASN B 214 " pdb=" CA ASN B 214 " ideal model delta sigma weight residual 1.457 1.493 -0.036 1.33e-02 5.65e+03 7.43e+00 bond pdb=" N ASN A 214 " pdb=" CA ASN A 214 " ideal model delta sigma weight residual 1.457 1.492 -0.035 1.33e-02 5.65e+03 7.07e+00 bond pdb=" N MET B 221 " pdb=" CA MET B 221 " ideal model delta sigma weight residual 1.456 1.485 -0.028 1.23e-02 6.61e+03 5.26e+00 bond pdb=" N MET A 221 " pdb=" CA MET A 221 " ideal model delta sigma weight residual 1.456 1.484 -0.028 1.23e-02 6.61e+03 5.18e+00 bond pdb=" N ASP A 204 " pdb=" CA ASP A 204 " ideal model delta sigma weight residual 1.454 1.482 -0.028 1.34e-02 5.57e+03 4.44e+00 ... (remaining 4487 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.73: 5259 0.73 - 1.45: 592 1.45 - 2.18: 178 2.18 - 2.90: 63 2.90 - 3.63: 20 Bond angle restraints: 6112 Sorted by residual: angle pdb=" CA PHE B 178 " pdb=" CB PHE B 178 " pdb=" CG PHE B 178 " ideal model delta sigma weight residual 113.80 116.91 -3.11 1.00e+00 1.00e+00 9.69e+00 angle pdb=" CA PHE A 178 " pdb=" CB PHE A 178 " pdb=" CG PHE A 178 " ideal model delta sigma weight residual 113.80 116.88 -3.08 1.00e+00 1.00e+00 9.47e+00 angle pdb=" CA ASP A 204 " pdb=" C ASP A 204 " pdb=" O ASP A 204 " ideal model delta sigma weight residual 121.87 118.78 3.09 1.16e+00 7.43e-01 7.11e+00 angle pdb=" CA ASP B 204 " pdb=" C ASP B 204 " pdb=" O ASP B 204 " ideal model delta sigma weight residual 121.87 118.87 3.00 1.16e+00 7.43e-01 6.71e+00 angle pdb=" C PHE A 178 " pdb=" CA PHE A 178 " pdb=" CB PHE A 178 " ideal model delta sigma weight residual 109.62 105.99 3.63 1.57e+00 4.06e-01 5.34e+00 ... (remaining 6107 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.74: 2481 15.74 - 31.49: 320 31.49 - 47.23: 91 47.23 - 62.97: 28 62.97 - 78.71: 6 Dihedral angle restraints: 2926 sinusoidal: 1362 harmonic: 1564 Sorted by residual: dihedral pdb=" CB CYS A 117 " pdb=" SG CYS A 117 " pdb=" SG CYS A 207 " pdb=" CB CYS A 207 " ideal model delta sinusoidal sigma weight residual -86.00 -122.47 36.47 1 1.00e+01 1.00e-02 1.88e+01 dihedral pdb=" CB CYS B 117 " pdb=" SG CYS B 117 " pdb=" SG CYS B 207 " pdb=" CB CYS B 207 " ideal model delta sinusoidal sigma weight residual -86.00 -122.47 36.47 1 1.00e+01 1.00e-02 1.88e+01 dihedral pdb=" SG CYS A 117 " pdb=" CB CYS A 207 " pdb=" SG CYS A 207 " pdb=" CA CYS A 207 " ideal model delta sinusoidal sigma weight residual 79.00 18.79 60.21 1 2.00e+01 2.50e-03 1.21e+01 ... (remaining 2923 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.104: 694 0.104 - 0.207: 48 0.207 - 0.311: 5 0.311 - 0.415: 0 0.415 - 0.519: 1 Chirality restraints: 748 Sorted by residual: chirality pdb=" C1 NAG E 1 " pdb=" ND2 ASN B 165 " pdb=" C2 NAG E 1 " pdb=" O5 NAG E 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.88 -0.52 2.00e-01 2.50e+01 6.72e+00 chirality pdb=" CA PHE B 178 " pdb=" N PHE B 178 " pdb=" C PHE B 178 " pdb=" CB PHE B 178 " both_signs ideal model delta sigma weight residual False 2.51 2.77 -0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CA PHE A 178 " pdb=" N PHE A 178 " pdb=" C PHE A 178 " pdb=" CB PHE A 178 " both_signs ideal model delta sigma weight residual False 2.51 2.77 -0.26 2.00e-01 2.50e+01 1.73e+00 ... (remaining 745 not shown) Planarity restraints: 786 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 165 " -0.039 2.00e-02 2.50e+03 4.81e-02 2.89e+01 pdb=" CG ASN B 165 " 0.014 2.00e-02 2.50e+03 pdb=" OD1 ASN B 165 " -0.001 2.00e-02 2.50e+03 pdb=" ND2 ASN B 165 " 0.082 2.00e-02 2.50e+03 pdb=" C1 NAG E 1 " -0.056 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 123 " -0.038 2.00e-02 2.50e+03 4.19e-02 2.19e+01 pdb=" CG ASN B 123 " 0.014 2.00e-02 2.50e+03 pdb=" OD1 ASN B 123 " 0.008 2.00e-02 2.50e+03 pdb=" ND2 ASN B 123 " 0.067 2.00e-02 2.50e+03 pdb=" C1 NAG B 303 " -0.051 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 54 " -0.019 2.00e-02 2.50e+03 2.13e-02 5.66e+00 pdb=" CG ASN B 54 " 0.006 2.00e-02 2.50e+03 pdb=" OD1 ASN B 54 " 0.006 2.00e-02 2.50e+03 pdb=" ND2 ASN B 54 " 0.034 2.00e-02 2.50e+03 pdb=" C1 NAG C 1 " -0.026 2.00e-02 2.50e+03 ... (remaining 783 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 480 2.75 - 3.29: 3887 3.29 - 3.83: 6736 3.83 - 4.36: 7686 4.36 - 4.90: 13590 Nonbonded interactions: 32379 Sorted by model distance: nonbonded pdb=" OD1 ASN A 165 " pdb=" OG1 THR A 279 " model vdw 2.215 3.040 nonbonded pdb=" OD1 ASN B 165 " pdb=" OG1 THR B 279 " model vdw 2.216 3.040 nonbonded pdb=" O LEU B 116 " pdb=" OH TYR B 173 " model vdw 2.297 3.040 nonbonded pdb=" O LEU A 116 " pdb=" OH TYR A 173 " model vdw 2.297 3.040 nonbonded pdb=" O ALA B 194 " pdb=" OG1 THR B 226 " model vdw 2.297 3.040 ... (remaining 32374 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'O' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.170 Check model and map are aligned: 0.040 Set scattering table: 0.060 Process input model: 14.340 Find NCS groups from input model: 0.160 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 20.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7287 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 0.036 4492 Z= 0.282 Angle : 0.593 3.629 6112 Z= 0.317 Chirality : 0.057 0.519 748 Planarity : 0.003 0.034 774 Dihedral : 15.604 78.712 1898 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.42 % Allowed : 23.52 % Favored : 76.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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 (0.36), residues: 522 helix: None (None), residues: 0 sheet: 1.68 (0.29), residues: 270 loop : -1.68 (0.37), residues: 252 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS A 55 PHE 0.015 0.001 PHE A 178 TYR 0.012 0.001 TYR A 173 ARG 0.003 0.000 ARG A 147 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 107 time to evaluate : 0.467 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 105 ARG cc_start: 0.6680 (mmm160) cc_final: 0.6385 (mtp180) REVERT: A 112 VAL cc_start: 0.8849 (p) cc_final: 0.8556 (m) REVERT: B 105 ARG cc_start: 0.6671 (mmm160) cc_final: 0.6376 (mtp180) REVERT: B 112 VAL cc_start: 0.8856 (p) cc_final: 0.8570 (m) outliers start: 2 outliers final: 0 residues processed: 109 average time/residue: 0.2195 time to fit residues: 28.5247 Evaluate side-chains 64 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 64 time to evaluate : 0.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 43 optimal weight: 0.9980 chunk 39 optimal weight: 0.4980 chunk 21 optimal weight: 2.9990 chunk 13 optimal weight: 0.0970 chunk 26 optimal weight: 0.9990 chunk 40 optimal weight: 0.9990 chunk 15 optimal weight: 0.5980 chunk 24 optimal weight: 10.0000 chunk 30 optimal weight: 3.9990 chunk 47 optimal weight: 0.9980 chunk 14 optimal weight: 0.0980 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 161 GLN ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 161 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4319 r_free = 0.4319 target = 0.203431 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.158345 restraints weight = 4910.330| |-----------------------------------------------------------------------------| r_work (start): 0.3827 rms_B_bonded: 3.03 r_work: 0.3624 rms_B_bonded: 3.79 restraints_weight: 0.5000 r_work (final): 0.3624 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7761 moved from start: 0.1849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 4492 Z= 0.170 Angle : 0.537 6.473 6112 Z= 0.285 Chirality : 0.049 0.205 748 Planarity : 0.003 0.023 774 Dihedral : 7.093 58.589 910 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 3.81 % Allowed : 22.88 % Favored : 73.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.47 (0.35), residues: 522 helix: None (None), residues: 0 sheet: 1.91 (0.29), residues: 250 loop : -1.38 (0.36), residues: 272 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 55 PHE 0.011 0.001 PHE A 243 TYR 0.014 0.001 TYR A 176 ARG 0.003 0.001 ARG A 85 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 59 time to evaluate : 0.542 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7929 (mtp-110) cc_final: 0.7554 (mtp85) REVERT: A 102 MET cc_start: 0.7507 (ttm) cc_final: 0.7170 (ttm) REVERT: A 112 VAL cc_start: 0.8843 (p) cc_final: 0.8607 (m) REVERT: A 188 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8633 (mtmm) REVERT: B 59 ARG cc_start: 0.7925 (mtp-110) cc_final: 0.7560 (mtp85) REVERT: B 102 MET cc_start: 0.7458 (ttm) cc_final: 0.7129 (ttm) REVERT: B 112 VAL cc_start: 0.8861 (p) cc_final: 0.8594 (m) REVERT: B 188 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8592 (mtmm) outliers start: 18 outliers final: 8 residues processed: 71 average time/residue: 0.2126 time to fit residues: 18.3975 Evaluate side-chains 61 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 51 time to evaluate : 0.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 149 SER Chi-restraints excluded: chain A residue 188 LYS Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 149 SER Chi-restraints excluded: chain B residue 188 LYS Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 7 optimal weight: 0.1980 chunk 17 optimal weight: 0.7980 chunk 11 optimal weight: 0.6980 chunk 13 optimal weight: 0.0870 chunk 18 optimal weight: 0.2980 chunk 26 optimal weight: 8.9990 chunk 38 optimal weight: 5.9990 chunk 27 optimal weight: 0.9980 chunk 46 optimal weight: 0.6980 chunk 3 optimal weight: 5.9990 chunk 34 optimal weight: 3.9990 overall best weight: 0.3958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4320 r_free = 0.4320 target = 0.203492 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3819 r_free = 0.3819 target = 0.157379 restraints weight = 4913.470| |-----------------------------------------------------------------------------| r_work (start): 0.3805 rms_B_bonded: 3.05 r_work: 0.3632 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.3632 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.2321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 4492 Z= 0.148 Angle : 0.502 4.786 6112 Z= 0.267 Chirality : 0.048 0.249 748 Planarity : 0.003 0.022 774 Dihedral : 6.282 57.037 910 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 2.97 % Allowed : 24.15 % Favored : 72.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.41 (0.36), residues: 522 helix: -4.90 (0.41), residues: 14 sheet: 1.80 (0.29), residues: 258 loop : -1.18 (0.38), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 55 PHE 0.011 0.001 PHE B 130 TYR 0.009 0.001 TYR B 173 ARG 0.004 0.000 ARG A 85 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 53 time to evaluate : 0.497 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7976 (mtp-110) cc_final: 0.7617 (mtp85) REVERT: A 102 MET cc_start: 0.7314 (ttm) cc_final: 0.6996 (ttm) REVERT: A 112 VAL cc_start: 0.8812 (p) cc_final: 0.8566 (m) REVERT: B 59 ARG cc_start: 0.7968 (mtp-110) cc_final: 0.7619 (mtp85) REVERT: B 112 VAL cc_start: 0.8789 (p) cc_final: 0.8550 (m) outliers start: 14 outliers final: 8 residues processed: 63 average time/residue: 0.2309 time to fit residues: 17.6840 Evaluate side-chains 61 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 53 time to evaluate : 0.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 35 optimal weight: 0.9980 chunk 1 optimal weight: 3.9990 chunk 43 optimal weight: 0.7980 chunk 4 optimal weight: 5.9990 chunk 5 optimal weight: 0.9980 chunk 36 optimal weight: 0.9980 chunk 29 optimal weight: 6.9990 chunk 2 optimal weight: 0.9990 chunk 21 optimal weight: 3.9990 chunk 12 optimal weight: 1.9990 chunk 24 optimal weight: 9.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4269 r_free = 0.4269 target = 0.196913 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.149436 restraints weight = 4855.411| |-----------------------------------------------------------------------------| r_work (start): 0.3740 rms_B_bonded: 3.15 r_work: 0.3551 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.3551 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.2922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.018 4492 Z= 0.233 Angle : 0.545 8.005 6112 Z= 0.290 Chirality : 0.049 0.181 748 Planarity : 0.003 0.023 774 Dihedral : 5.338 46.406 910 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 4.24 % Allowed : 22.03 % Favored : 73.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.31 (0.36), residues: 522 helix: -4.92 (0.40), residues: 14 sheet: 1.65 (0.30), residues: 262 loop : -1.18 (0.38), residues: 246 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS A 55 PHE 0.019 0.002 PHE A 82 TYR 0.013 0.001 TYR B 173 ARG 0.005 0.001 ARG A 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 59 time to evaluate : 0.377 Fit side-chains REVERT: A 59 ARG cc_start: 0.7964 (mtp-110) cc_final: 0.7565 (mtp85) REVERT: A 228 LYS cc_start: 0.6247 (pttm) cc_final: 0.5183 (mtmt) REVERT: B 59 ARG cc_start: 0.7989 (mtp-110) cc_final: 0.7621 (mtp85) REVERT: B 228 LYS cc_start: 0.6233 (pttm) cc_final: 0.5191 (mtmt) outliers start: 20 outliers final: 12 residues processed: 75 average time/residue: 0.1938 time to fit residues: 17.9653 Evaluate side-chains 67 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 55 time to evaluate : 0.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 3 optimal weight: 8.9990 chunk 13 optimal weight: 1.9990 chunk 14 optimal weight: 0.6980 chunk 25 optimal weight: 0.5980 chunk 44 optimal weight: 0.9990 chunk 23 optimal weight: 4.9990 chunk 42 optimal weight: 0.8980 chunk 29 optimal weight: 1.9990 chunk 18 optimal weight: 0.0980 chunk 8 optimal weight: 0.6980 chunk 26 optimal weight: 6.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4275 r_free = 0.4275 target = 0.197967 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.151340 restraints weight = 4882.052| |-----------------------------------------------------------------------------| r_work (start): 0.3752 rms_B_bonded: 3.10 r_work: 0.3575 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.3575 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7857 moved from start: 0.3136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.016 4492 Z= 0.165 Angle : 0.514 6.517 6112 Z= 0.273 Chirality : 0.050 0.196 748 Planarity : 0.003 0.025 774 Dihedral : 4.984 40.982 910 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 3.18 % Allowed : 22.67 % Favored : 74.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.34 (0.36), residues: 522 helix: -4.81 (0.46), residues: 14 sheet: 1.73 (0.30), residues: 258 loop : -1.20 (0.38), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 55 PHE 0.013 0.001 PHE B 130 TYR 0.010 0.001 TYR B 173 ARG 0.004 0.000 ARG B 85 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 71 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 56 time to evaluate : 0.462 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7971 (mtp-110) cc_final: 0.7621 (mtp85) REVERT: A 228 LYS cc_start: 0.6272 (pttm) cc_final: 0.5243 (mtmt) REVERT: B 59 ARG cc_start: 0.7954 (mtp-110) cc_final: 0.7621 (mtp85) REVERT: B 228 LYS cc_start: 0.6252 (pttm) cc_final: 0.5267 (mtmt) outliers start: 15 outliers final: 12 residues processed: 65 average time/residue: 0.1972 time to fit residues: 16.2118 Evaluate side-chains 68 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 56 time to evaluate : 0.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 8 optimal weight: 1.9990 chunk 22 optimal weight: 2.9990 chunk 16 optimal weight: 0.6980 chunk 26 optimal weight: 9.9990 chunk 11 optimal weight: 0.9980 chunk 48 optimal weight: 3.9990 chunk 40 optimal weight: 0.8980 chunk 2 optimal weight: 2.9990 chunk 45 optimal weight: 1.9990 chunk 18 optimal weight: 0.0060 chunk 7 optimal weight: 0.9990 overall best weight: 0.7198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4287 r_free = 0.4287 target = 0.200399 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.152335 restraints weight = 4863.878| |-----------------------------------------------------------------------------| r_work (start): 0.3734 rms_B_bonded: 3.12 r_work: 0.3559 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3559 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7883 moved from start: 0.3273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.017 4492 Z= 0.187 Angle : 0.525 7.252 6112 Z= 0.273 Chirality : 0.050 0.178 748 Planarity : 0.003 0.022 774 Dihedral : 4.610 33.759 910 Min Nonbonded Distance : 2.584 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.54 % Allowed : 24.58 % Favored : 72.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.41 (0.36), residues: 522 helix: None (None), residues: 0 sheet: 1.75 (0.30), residues: 258 loop : -1.39 (0.36), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 55 PHE 0.011 0.001 PHE B 130 TYR 0.011 0.001 TYR B 173 ARG 0.004 0.000 ARG B 85 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 49 time to evaluate : 0.751 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7992 (mtp-110) cc_final: 0.7662 (mtp85) REVERT: A 228 LYS cc_start: 0.6216 (pttm) cc_final: 0.5207 (mtmt) REVERT: B 59 ARG cc_start: 0.7930 (mtp-110) cc_final: 0.7626 (mtp85) REVERT: B 228 LYS cc_start: 0.6205 (pttm) cc_final: 0.5239 (mtmt) outliers start: 12 outliers final: 12 residues processed: 58 average time/residue: 0.1933 time to fit residues: 14.1786 Evaluate side-chains 59 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 47 time to evaluate : 0.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 17 optimal weight: 0.7980 chunk 29 optimal weight: 6.9990 chunk 16 optimal weight: 0.8980 chunk 26 optimal weight: 7.9990 chunk 30 optimal weight: 3.9990 chunk 42 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 chunk 32 optimal weight: 0.6980 chunk 19 optimal weight: 0.5980 chunk 46 optimal weight: 0.7980 chunk 45 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4284 r_free = 0.4284 target = 0.199133 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.152526 restraints weight = 4836.698| |-----------------------------------------------------------------------------| r_work (start): 0.3764 rms_B_bonded: 3.08 r_work: 0.3600 rms_B_bonded: 3.42 restraints_weight: 0.5000 r_work (final): 0.3600 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.3452 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.016 4492 Z= 0.182 Angle : 0.516 7.512 6112 Z= 0.268 Chirality : 0.050 0.218 748 Planarity : 0.003 0.024 774 Dihedral : 4.545 32.714 910 Min Nonbonded Distance : 2.623 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Rotamer: Outliers : 2.97 % Allowed : 23.94 % Favored : 73.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.34 (0.35), residues: 522 helix: None (None), residues: 0 sheet: 1.66 (0.30), residues: 260 loop : -1.40 (0.36), residues: 262 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 55 PHE 0.011 0.001 PHE B 130 TYR 0.011 0.001 TYR A 173 ARG 0.004 0.000 ARG B 85 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 44 time to evaluate : 0.451 Fit side-chains revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7989 (mtp-110) cc_final: 0.7672 (mtp85) REVERT: A 228 LYS cc_start: 0.6131 (pttm) cc_final: 0.5057 (mtmt) REVERT: B 59 ARG cc_start: 0.7991 (mtp-110) cc_final: 0.7712 (mtp85) REVERT: B 228 LYS cc_start: 0.6126 (pttm) cc_final: 0.5080 (mtmt) outliers start: 14 outliers final: 12 residues processed: 55 average time/residue: 0.1859 time to fit residues: 12.9423 Evaluate side-chains 54 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 42 time to evaluate : 0.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 26 optimal weight: 7.9990 chunk 21 optimal weight: 0.0870 chunk 5 optimal weight: 0.7980 chunk 14 optimal weight: 0.9990 chunk 20 optimal weight: 0.7980 chunk 23 optimal weight: 3.9990 chunk 40 optimal weight: 0.6980 chunk 9 optimal weight: 0.6980 chunk 8 optimal weight: 0.7980 chunk 22 optimal weight: 0.5980 chunk 36 optimal weight: 0.8980 overall best weight: 0.5758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 118 GLN ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 161 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4283 r_free = 0.4283 target = 0.199061 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.151833 restraints weight = 4839.168| |-----------------------------------------------------------------------------| r_work (start): 0.3740 rms_B_bonded: 3.17 r_work: 0.3572 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.3572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7862 moved from start: 0.3586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.014 4492 Z= 0.163 Angle : 0.509 4.887 6112 Z= 0.266 Chirality : 0.049 0.193 748 Planarity : 0.003 0.022 774 Dihedral : 4.384 31.318 910 Min Nonbonded Distance : 2.622 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.75 % Allowed : 24.58 % Favored : 72.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.40 (0.35), residues: 522 helix: None (None), residues: 0 sheet: 1.64 (0.29), residues: 258 loop : -1.26 (0.36), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS B 55 PHE 0.013 0.001 PHE B 130 TYR 0.010 0.001 TYR B 173 ARG 0.004 0.000 ARG A 85 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 42 time to evaluate : 0.458 Fit side-chains revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7952 (mtp-110) cc_final: 0.7648 (mtp85) REVERT: A 228 LYS cc_start: 0.6210 (pttm) cc_final: 0.5087 (mtmt) REVERT: B 59 ARG cc_start: 0.7955 (mtp-110) cc_final: 0.7685 (mtp85) REVERT: B 228 LYS cc_start: 0.6226 (pttm) cc_final: 0.5112 (mtmt) outliers start: 13 outliers final: 12 residues processed: 52 average time/residue: 0.1971 time to fit residues: 12.8143 Evaluate side-chains 52 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 40 time to evaluate : 0.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 242 SER Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 17 optimal weight: 0.9990 chunk 41 optimal weight: 0.9980 chunk 1 optimal weight: 0.9980 chunk 24 optimal weight: 0.0670 chunk 30 optimal weight: 5.9990 chunk 32 optimal weight: 1.9990 chunk 3 optimal weight: 7.9990 chunk 11 optimal weight: 4.9990 chunk 49 optimal weight: 5.9990 chunk 18 optimal weight: 0.8980 chunk 0 optimal weight: 8.9990 overall best weight: 0.7920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 161 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4277 r_free = 0.4277 target = 0.198194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.150639 restraints weight = 4867.477| |-----------------------------------------------------------------------------| r_work (start): 0.3753 rms_B_bonded: 3.17 r_work: 0.3565 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3565 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7918 moved from start: 0.3697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.018 4492 Z= 0.198 Angle : 0.522 5.347 6112 Z= 0.273 Chirality : 0.049 0.194 748 Planarity : 0.003 0.024 774 Dihedral : 4.459 32.881 910 Min Nonbonded Distance : 2.618 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.75 % Allowed : 24.58 % Favored : 72.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.34 (0.35), residues: 522 helix: None (None), residues: 0 sheet: 1.55 (0.29), residues: 258 loop : -1.24 (0.36), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 55 PHE 0.016 0.001 PHE A 82 TYR 0.012 0.001 TYR B 173 ARG 0.004 0.000 ARG B 85 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 43 time to evaluate : 0.459 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7941 (mtp-110) cc_final: 0.7647 (mtp85) REVERT: A 228 LYS cc_start: 0.6365 (pttm) cc_final: 0.5122 (mtmt) REVERT: B 59 ARG cc_start: 0.7946 (mtp-110) cc_final: 0.7702 (mtp85) REVERT: B 228 LYS cc_start: 0.6378 (pttm) cc_final: 0.5130 (mtmt) outliers start: 13 outliers final: 13 residues processed: 52 average time/residue: 0.2015 time to fit residues: 13.2285 Evaluate side-chains 55 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 42 time to evaluate : 0.475 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 242 SER Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 3 optimal weight: 7.9990 chunk 32 optimal weight: 1.9990 chunk 47 optimal weight: 2.9990 chunk 21 optimal weight: 0.0980 chunk 24 optimal weight: 0.5980 chunk 45 optimal weight: 1.9990 chunk 1 optimal weight: 0.8980 chunk 9 optimal weight: 0.3980 chunk 41 optimal weight: 1.9990 chunk 48 optimal weight: 0.5980 chunk 26 optimal weight: 7.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4292 r_free = 0.4292 target = 0.199984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.152917 restraints weight = 4850.703| |-----------------------------------------------------------------------------| r_work (start): 0.3771 rms_B_bonded: 3.14 r_work: 0.3590 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.3590 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.3769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.014 4492 Z= 0.154 Angle : 0.496 5.011 6112 Z= 0.259 Chirality : 0.048 0.186 748 Planarity : 0.003 0.024 774 Dihedral : 4.339 34.090 910 Min Nonbonded Distance : 2.625 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 2.54 % Allowed : 25.21 % Favored : 72.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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 (0.35), residues: 522 helix: None (None), residues: 0 sheet: 1.56 (0.29), residues: 258 loop : -1.22 (0.36), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 55 PHE 0.013 0.001 PHE A 82 TYR 0.009 0.001 TYR B 173 ARG 0.003 0.000 ARG B 85 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1044 Ramachandran restraints generated. 522 Oldfield, 0 Emsley, 522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 37 time to evaluate : 0.508 Fit side-chains revert: symmetry clash REVERT: A 59 ARG cc_start: 0.7944 (mtp-110) cc_final: 0.7661 (mtp85) REVERT: A 228 LYS cc_start: 0.6340 (pttm) cc_final: 0.5254 (mtmt) REVERT: B 59 ARG cc_start: 0.7950 (mtp-110) cc_final: 0.7705 (mtp85) REVERT: B 228 LYS cc_start: 0.6343 (pttm) cc_final: 0.5272 (mtmt) outliers start: 12 outliers final: 12 residues processed: 47 average time/residue: 0.2046 time to fit residues: 12.1257 Evaluate side-chains 49 residues out of total 484 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 37 time to evaluate : 0.468 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 135 SER Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 221 MET Chi-restraints excluded: chain A residue 242 SER Chi-restraints excluded: chain A residue 283 LEU Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 135 SER Chi-restraints excluded: chain B residue 136 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 221 MET Chi-restraints excluded: chain B residue 283 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 27 optimal weight: 0.9990 chunk 21 optimal weight: 0.9980 chunk 25 optimal weight: 2.9990 chunk 49 optimal weight: 3.9990 chunk 6 optimal weight: 1.9990 chunk 36 optimal weight: 5.9990 chunk 23 optimal weight: 6.9990 chunk 20 optimal weight: 0.5980 chunk 5 optimal weight: 0.5980 chunk 14 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4269 r_free = 0.4269 target = 0.197268 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.149571 restraints weight = 4860.895| |-----------------------------------------------------------------------------| r_work (start): 0.3736 rms_B_bonded: 3.17 r_work: 0.3549 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.3549 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 moved from start: 0.3868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.020 4492 Z= 0.236 Angle : 0.537 5.068 6112 Z= 0.281 Chirality : 0.050 0.195 748 Planarity : 0.003 0.027 774 Dihedral : 4.484 34.805 910 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.83 % Favored : 96.17 % Rotamer: Outliers : 2.54 % Allowed : 25.00 % Favored : 72.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 23.08 % 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: 0.39 (0.36), residues: 522 helix: None (None), residues: 0 sheet: 1.56 (0.30), residues: 258 loop : -1.18 (0.37), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 55 PHE 0.015 0.002 PHE B 82 TYR 0.014 0.001 TYR B 173 ARG 0.004 0.000 ARG B 85 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2245.68 seconds wall clock time: 40 minutes 47.39 seconds (2447.39 seconds total)