Starting phenix.real_space_refine on Wed Feb 4 13:23:42 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.cif Found real_map, /net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9d3p_46543/02_2026/9d3p_46543.map" } resolution = 2.5 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.059 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 246 5.49 5 S 14 5.16 5 C 6180 2.51 5 N 2083 2.21 5 O 2540 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 20 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 11063 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 815 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain: "B" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 652 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 1, 'TRANS': 80} Chain: "C" Number of atoms: 820 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 820 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "D" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 735 Classifications: {'peptide': 95} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 92} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 815 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain: "F" Number of atoms: 653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 653 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 80} Chain: "G" Number of atoms: 811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 811 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 100} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "H" Number of atoms: 719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 719 Classifications: {'peptide': 92} Link IDs: {'PTRANS': 2, 'TRANS': 89} Chain: "I" Number of atoms: 2530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 2530 Classifications: {'DNA': 123} Link IDs: {'rna3p': 122} Chain: "J" Number of atoms: 2513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 2513 Classifications: {'DNA': 123} Link IDs: {'rna3p': 122} Time building chain proxies: 1.92, per 1000 atoms: 0.17 Number of scatterers: 11063 At special positions: 0 Unit cell: (116.875, 76.67, 117.81, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 14 16.00 P 246 15.00 O 2540 8.00 N 2083 7.00 C 6180 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.78 Conformation dependent library (CDL) restraints added in 427.5 milliseconds 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1420 Finding SS restraints... Secondary structure from input PDB file: 36 helices and 10 sheets defined 72.6% alpha, 3.1% beta 120 base pairs and 226 stacking pairs defined. Time for finding SS restraints: 1.21 Creating SS restraints... Processing helix chain 'A' and resid 44 through 55 Processing helix chain 'A' and resid 63 through 76 Processing helix chain 'A' and resid 85 through 114 Processing helix chain 'A' and resid 120 through 132 Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 76 Processing helix chain 'B' and resid 82 through 92 Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 37 Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.369A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 90 removed outlier: 3.524A pdb=" N LEU C 83 " --> pdb=" O ILE C 79 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'D' and resid 37 through 49 Processing helix chain 'D' and resid 55 through 84 Processing helix chain 'D' and resid 90 through 102 Processing helix chain 'D' and resid 103 through 123 Processing helix chain 'E' and resid 44 through 57 Processing helix chain 'E' and resid 63 through 77 removed outlier: 4.125A pdb=" N ASP E 77 " --> pdb=" O GLU E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 114 Processing helix chain 'E' and resid 120 through 132 Processing helix chain 'F' and resid 25 through 29 Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 49 through 76 removed outlier: 3.653A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY F 56 " --> pdb=" O GLU F 52 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP F 68 " --> pdb=" O ASN F 64 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 removed outlier: 3.558A pdb=" N GLN F 93 " --> pdb=" O ALA F 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 36 Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.411A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU G 65 " --> pdb=" O GLU G 61 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 90 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'G' and resid 112 through 116 removed outlier: 3.617A pdb=" N LEU G 116 " --> pdb=" O ALA G 113 " (cutoff:3.500A) Processing helix chain 'H' and resid 37 through 49 removed outlier: 3.905A pdb=" N GLN H 47 " --> pdb=" O LYS H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 84 Processing helix chain 'H' and resid 90 through 102 Processing helix chain 'H' and resid 103 through 123 Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.937A pdb=" N ARG A 83 " --> pdb=" O VAL B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 118 through 119 Processing sheet with id=AA3, first strand: chain 'B' and resid 96 through 98 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 6.983A pdb=" N ARG C 42 " --> pdb=" O ILE D 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 77 through 78 Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 102 removed outlier: 6.578A pdb=" N THR C 101 " --> pdb=" O TYR F 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 6.607A pdb=" N ARG E 83 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'E' and resid 118 through 119 Processing sheet with id=AA9, first strand: chain 'G' and resid 42 through 43 removed outlier: 7.107A pdb=" N ARG G 42 " --> pdb=" O ILE H 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'G' and resid 77 through 78 407 hydrogen bonds defined for protein. 1200 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 314 hydrogen bonds 628 hydrogen bond angles 0 basepair planarities 120 basepair parallelities 226 stacking parallelities Total time for adding SS restraints: 1.93 Time building geometry restraints manager: 1.15 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2588 1.34 - 1.46: 3416 1.46 - 1.57: 5236 1.57 - 1.69: 490 1.69 - 1.81: 26 Bond restraints: 11756 Sorted by residual: bond pdb=" CB GLU E 97 " pdb=" CG GLU E 97 " ideal model delta sigma weight residual 1.520 1.487 0.033 3.00e-02 1.11e+03 1.21e+00 bond pdb=" C3' DA J -17 " pdb=" O3' DA J -17 " ideal model delta sigma weight residual 1.422 1.451 -0.029 3.00e-02 1.11e+03 9.59e-01 bond pdb=" C3' DG J 20 " pdb=" O3' DG J 20 " ideal model delta sigma weight residual 1.422 1.451 -0.029 3.00e-02 1.11e+03 9.26e-01 bond pdb=" CG LEU D 80 " pdb=" CD1 LEU D 80 " ideal model delta sigma weight residual 1.521 1.490 0.031 3.30e-02 9.18e+02 9.02e-01 bond pdb=" N LYS D 125 " pdb=" CA LYS D 125 " ideal model delta sigma weight residual 1.458 1.441 0.017 1.90e-02 2.77e+03 8.40e-01 ... (remaining 11751 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.80: 16522 1.80 - 3.60: 382 3.60 - 5.40: 11 5.40 - 7.20: 5 7.20 - 9.00: 2 Bond angle restraints: 16922 Sorted by residual: angle pdb=" N VAL A 117 " pdb=" CA VAL A 117 " pdb=" C VAL A 117 " ideal model delta sigma weight residual 113.53 108.37 5.16 9.80e-01 1.04e+00 2.77e+01 angle pdb=" N PHE A 78 " pdb=" CA PHE A 78 " pdb=" C PHE A 78 " ideal model delta sigma weight residual 113.55 109.56 3.99 1.26e+00 6.30e-01 1.00e+01 angle pdb=" C TYR F 98 " pdb=" N GLY F 99 " pdb=" CA GLY F 99 " ideal model delta sigma weight residual 123.08 120.15 2.93 1.12e+00 7.97e-01 6.83e+00 angle pdb=" CA VAL A 117 " pdb=" C VAL A 117 " pdb=" N THR A 118 " ideal model delta sigma weight residual 119.31 116.35 2.96 1.15e+00 7.56e-01 6.60e+00 angle pdb=" N ARG E 134 " pdb=" CA ARG E 134 " pdb=" C ARG E 134 " ideal model delta sigma weight residual 114.04 110.95 3.09 1.24e+00 6.50e-01 6.21e+00 ... (remaining 16917 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.14: 5009 34.14 - 68.28: 1398 68.28 - 102.41: 23 102.41 - 136.55: 1 136.55 - 170.69: 1 Dihedral angle restraints: 6432 sinusoidal: 4228 harmonic: 2204 Sorted by residual: dihedral pdb=" C4' DA J -17 " pdb=" C3' DA J -17 " pdb=" O3' DA J -17 " pdb=" P DG J -16 " ideal model delta sinusoidal sigma weight residual -140.00 30.69 -170.69 1 3.50e+01 8.16e-04 1.56e+01 dihedral pdb=" C4' DG J 20 " pdb=" C3' DG J 20 " pdb=" O3' DG J 20 " pdb=" P DG J 21 " ideal model delta sinusoidal sigma weight residual 220.00 91.51 128.49 1 3.50e+01 8.16e-04 1.27e+01 dihedral pdb=" CG ARG A 131 " pdb=" CD ARG A 131 " pdb=" NE ARG A 131 " pdb=" CZ ARG A 131 " ideal model delta sinusoidal sigma weight residual -90.00 -134.76 44.76 2 1.50e+01 4.44e-03 1.06e+01 ... (remaining 6429 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 1133 0.026 - 0.052: 532 0.052 - 0.078: 189 0.078 - 0.103: 48 0.103 - 0.129: 24 Chirality restraints: 1926 Sorted by residual: chirality pdb=" CA ILE F 29 " pdb=" N ILE F 29 " pdb=" C ILE F 29 " pdb=" CB ILE F 29 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.18e-01 chirality pdb=" CA ILE G 111 " pdb=" N ILE G 111 " pdb=" C ILE G 111 " pdb=" CB ILE G 111 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.10e-01 chirality pdb=" CA ILE B 29 " pdb=" N ILE B 29 " pdb=" C ILE B 29 " pdb=" CB ILE B 29 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.07e-01 ... (remaining 1923 not shown) Planarity restraints: 1291 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET E 120 " 0.033 5.00e-02 4.00e+02 5.07e-02 4.11e+00 pdb=" N PRO E 121 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO E 121 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO E 121 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE G 79 " -0.032 5.00e-02 4.00e+02 4.85e-02 3.76e+00 pdb=" N PRO G 80 " 0.084 5.00e-02 4.00e+02 pdb=" CA PRO G 80 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO G 80 " -0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' DT I 17 " 0.023 2.00e-02 2.50e+03 1.19e-02 3.52e+00 pdb=" N1 DT I 17 " -0.024 2.00e-02 2.50e+03 pdb=" C2 DT I 17 " -0.004 2.00e-02 2.50e+03 pdb=" O2 DT I 17 " -0.006 2.00e-02 2.50e+03 pdb=" N3 DT I 17 " 0.002 2.00e-02 2.50e+03 pdb=" C4 DT I 17 " 0.006 2.00e-02 2.50e+03 pdb=" O4 DT I 17 " 0.010 2.00e-02 2.50e+03 pdb=" C5 DT I 17 " -0.001 2.00e-02 2.50e+03 pdb=" C7 DT I 17 " -0.008 2.00e-02 2.50e+03 pdb=" C6 DT I 17 " 0.004 2.00e-02 2.50e+03 ... (remaining 1288 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 1923 2.78 - 3.31: 9470 3.31 - 3.84: 22144 3.84 - 4.37: 26644 4.37 - 4.90: 37664 Nonbonded interactions: 97845 Sorted by model distance: nonbonded pdb=" OG SER D 36 " pdb=" OG SER D 38 " model vdw 2.246 3.040 nonbonded pdb=" OG1 THR F 73 " pdb=" OD2 ASP F 85 " model vdw 2.264 3.040 nonbonded pdb=" NE2 GLN C 84 " pdb=" O GLY C 106 " model vdw 2.273 3.120 nonbonded pdb=" NH1 ARG G 29 " pdb=" O SER H 36 " model vdw 2.354 3.120 nonbonded pdb=" NH1 ARG A 129 " pdb=" OD1 ASP E 106 " model vdw 2.363 3.120 ... (remaining 97840 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' } ncs_group { reference = chain 'B' selection = (chain 'F' and (resid 21 through 101 or (resid 102 and (name N or name CA or nam \ e C or name O )))) } ncs_group { reference = (chain 'C' and ((resid 13 through 14 and (name N or name CA or name C or name O \ or name CB )) or resid 15 through 118)) selection = chain 'G' } ncs_group { reference = (chain 'D' and resid 33 through 124) selection = chain 'H' } 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: 0.630 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: 0.170 Check model and map are aligned: 0.030 Set scattering table: 0.020 Process input model: 10.820 Find NCS groups from input model: 0.090 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:5.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7699 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 0.038 11756 Z= 0.176 Angle : 0.615 8.995 16922 Z= 0.381 Chirality : 0.035 0.129 1926 Planarity : 0.005 0.051 1291 Dihedral : 28.649 170.689 5012 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 7.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.47 % Favored : 98.53 % Rotamer: Outliers : 2.06 % Allowed : 24.92 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.90 (0.29), residues: 746 helix: 1.22 (0.22), residues: 538 sheet: None (None), residues: 0 loop : -0.96 (0.36), residues: 208 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG D 86 TYR 0.014 0.002 TYR A 54 PHE 0.011 0.002 PHE E 67 HIS 0.003 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00375 (11756) covalent geometry : angle 0.61500 (16922) hydrogen bonds : bond 0.10501 ( 721) hydrogen bonds : angle 4.42258 ( 1828) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 123 time to evaluate : 0.299 Fit side-chains outliers start: 13 outliers final: 13 residues processed: 136 average time/residue: 0.9217 time to fit residues: 131.1780 Evaluate side-chains 134 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 121 time to evaluate : 0.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain B residue 96 THR Chi-restraints excluded: chain D residue 38 SER Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 91 SER Chi-restraints excluded: chain E residue 122 LYS Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain H residue 89 ILE Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 111 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 49 optimal weight: 4.9990 chunk 53 optimal weight: 20.0000 chunk 5 optimal weight: 2.9990 chunk 33 optimal weight: 0.9990 chunk 65 optimal weight: 6.9990 chunk 62 optimal weight: 0.7980 chunk 51 optimal weight: 6.9990 chunk 38 optimal weight: 5.9990 chunk 61 optimal weight: 1.9990 chunk 45 optimal weight: 6.9990 chunk 74 optimal weight: 10.0000 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN E 93 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.191434 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3726 r_free = 0.3726 target = 0.143253 restraints weight = 10048.898| |-----------------------------------------------------------------------------| r_work (start): 0.3715 rms_B_bonded: 1.07 r_work: 0.3526 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.3381 rms_B_bonded: 3.62 restraints_weight: 0.2500 r_work (final): 0.3381 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7592 moved from start: 0.0489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 11756 Z= 0.206 Angle : 0.595 8.518 16922 Z= 0.355 Chirality : 0.037 0.136 1926 Planarity : 0.005 0.049 1291 Dihedral : 30.654 170.484 3533 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 4.44 % Allowed : 21.11 % Favored : 74.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.59 (0.29), residues: 746 helix: 1.72 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.80 (0.38), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 35 TYR 0.013 0.002 TYR H 40 PHE 0.014 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00465 (11756) covalent geometry : angle 0.59545 (16922) hydrogen bonds : bond 0.04989 ( 721) hydrogen bonds : angle 3.11618 ( 1828) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 124 time to evaluate : 0.216 Fit side-chains REVERT: A 80 THR cc_start: 0.8604 (p) cc_final: 0.8395 (t) REVERT: C 73 ASN cc_start: 0.6896 (t0) cc_final: 0.6515 (t0) REVERT: D 86 ARG cc_start: 0.8289 (mmt90) cc_final: 0.7883 (mmt90) REVERT: F 77 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8421 (mtmt) REVERT: H 116 LYS cc_start: 0.7991 (ttmt) cc_final: 0.7671 (ttmt) outliers start: 28 outliers final: 13 residues processed: 142 average time/residue: 0.9664 time to fit residues: 143.3348 Evaluate side-chains 135 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 121 time to evaluate : 0.236 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Chi-restraints excluded: chain H residue 91 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 19 optimal weight: 5.9990 chunk 58 optimal weight: 3.9990 chunk 8 optimal weight: 1.9990 chunk 69 optimal weight: 1.9990 chunk 48 optimal weight: 4.9990 chunk 95 optimal weight: 20.0000 chunk 15 optimal weight: 0.9990 chunk 64 optimal weight: 0.8980 chunk 23 optimal weight: 0.8980 chunk 66 optimal weight: 0.9990 chunk 14 optimal weight: 1.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4230 r_free = 0.4230 target = 0.192356 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.144357 restraints weight = 10138.413| |-----------------------------------------------------------------------------| r_work (start): 0.3730 rms_B_bonded: 1.07 r_work: 0.3539 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3392 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.3392 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7574 moved from start: 0.0583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 11756 Z= 0.165 Angle : 0.573 8.486 16922 Z= 0.344 Chirality : 0.035 0.129 1926 Planarity : 0.004 0.047 1291 Dihedral : 30.680 170.846 3521 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 3.17 % Allowed : 21.11 % Favored : 75.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.91 (0.30), residues: 746 helix: 1.99 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.78 (0.38), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG G 35 TYR 0.012 0.002 TYR H 40 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS A 113 Details of bonding type rmsd covalent geometry : bond 0.00361 (11756) covalent geometry : angle 0.57275 (16922) hydrogen bonds : bond 0.04507 ( 721) hydrogen bonds : angle 3.06699 ( 1828) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 121 time to evaluate : 0.305 Fit side-chains REVERT: A 80 THR cc_start: 0.8597 (p) cc_final: 0.8381 (t) REVERT: C 73 ASN cc_start: 0.6946 (t0) cc_final: 0.6499 (t0) REVERT: D 33 ARG cc_start: 0.5885 (OUTLIER) cc_final: 0.4830 (mtp180) REVERT: D 86 ARG cc_start: 0.8281 (mmt90) cc_final: 0.7879 (mmt90) REVERT: F 77 LYS cc_start: 0.8631 (OUTLIER) cc_final: 0.8409 (mtmt) REVERT: H 116 LYS cc_start: 0.7957 (ttmt) cc_final: 0.7636 (ttmt) outliers start: 20 outliers final: 16 residues processed: 133 average time/residue: 1.0573 time to fit residues: 146.5970 Evaluate side-chains 134 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 116 time to evaluate : 0.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain A residue 133 GLU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 84 MET Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Chi-restraints excluded: chain H residue 91 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 45 optimal weight: 0.9980 chunk 44 optimal weight: 0.6980 chunk 36 optimal weight: 10.0000 chunk 91 optimal weight: 8.9990 chunk 20 optimal weight: 7.9990 chunk 12 optimal weight: 5.9990 chunk 57 optimal weight: 3.9990 chunk 73 optimal weight: 10.0000 chunk 14 optimal weight: 0.7980 chunk 27 optimal weight: 10.0000 chunk 23 optimal weight: 4.9990 overall best weight: 2.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN E 68 GLN G 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.191150 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3727 r_free = 0.3727 target = 0.142958 restraints weight = 10098.117| |-----------------------------------------------------------------------------| r_work (start): 0.3716 rms_B_bonded: 1.08 r_work: 0.3528 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3382 rms_B_bonded: 3.66 restraints_weight: 0.2500 r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7651 moved from start: 0.0742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 11756 Z= 0.201 Angle : 0.583 7.989 16922 Z= 0.349 Chirality : 0.037 0.135 1926 Planarity : 0.005 0.048 1291 Dihedral : 30.679 169.974 3521 Min Nonbonded Distance : 2.522 Molprobity Statistics. All-atom Clashscore : 6.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 4.13 % Allowed : 19.84 % Favored : 76.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.98 (0.30), residues: 746 helix: 2.06 (0.22), residues: 545 sheet: None (None), residues: 0 loop : -0.78 (0.38), residues: 201 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG G 35 TYR 0.013 0.002 TYR H 40 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00455 (11756) covalent geometry : angle 0.58333 (16922) hydrogen bonds : bond 0.04873 ( 721) hydrogen bonds : angle 3.02796 ( 1828) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 123 time to evaluate : 0.316 Fit side-chains REVERT: A 80 THR cc_start: 0.8670 (p) cc_final: 0.8470 (t) REVERT: C 73 ASN cc_start: 0.7135 (t0) cc_final: 0.6514 (t0) REVERT: D 33 ARG cc_start: 0.5948 (OUTLIER) cc_final: 0.4771 (mtp180) REVERT: D 86 ARG cc_start: 0.8336 (mmt90) cc_final: 0.7939 (mmt90) REVERT: F 77 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8440 (mtmt) REVERT: G 92 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7289 (mt-10) REVERT: H 116 LYS cc_start: 0.8026 (ttmt) cc_final: 0.7695 (ttmt) outliers start: 26 outliers final: 14 residues processed: 140 average time/residue: 1.0655 time to fit residues: 155.6638 Evaluate side-chains 138 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 121 time to evaluate : 0.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Chi-restraints excluded: chain H residue 91 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 5 optimal weight: 6.9990 chunk 66 optimal weight: 0.9980 chunk 44 optimal weight: 4.9990 chunk 48 optimal weight: 1.9990 chunk 81 optimal weight: 9.9990 chunk 84 optimal weight: 20.0000 chunk 79 optimal weight: 6.9990 chunk 61 optimal weight: 7.9990 chunk 3 optimal weight: 0.8980 chunk 77 optimal weight: 8.9990 chunk 15 optimal weight: 0.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.191665 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3731 r_free = 0.3731 target = 0.143776 restraints weight = 10016.483| |-----------------------------------------------------------------------------| r_work (start): 0.3720 rms_B_bonded: 1.07 r_work: 0.3530 rms_B_bonded: 2.29 restraints_weight: 0.5000 r_work: 0.3383 rms_B_bonded: 3.62 restraints_weight: 0.2500 r_work (final): 0.3383 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.0789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 11756 Z= 0.190 Angle : 0.579 8.039 16922 Z= 0.347 Chirality : 0.036 0.133 1926 Planarity : 0.005 0.047 1291 Dihedral : 30.684 169.936 3521 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 3.49 % Allowed : 20.63 % Favored : 75.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.04 (0.30), residues: 746 helix: 2.09 (0.22), residues: 545 sheet: None (None), residues: 0 loop : -0.74 (0.38), residues: 201 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG G 35 TYR 0.012 0.002 TYR H 40 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00428 (11756) covalent geometry : angle 0.57924 (16922) hydrogen bonds : bond 0.04692 ( 721) hydrogen bonds : angle 3.02143 ( 1828) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 122 time to evaluate : 0.308 Fit side-chains REVERT: A 80 THR cc_start: 0.8617 (p) cc_final: 0.8412 (t) REVERT: C 73 ASN cc_start: 0.7051 (t0) cc_final: 0.6402 (t0) REVERT: D 33 ARG cc_start: 0.5892 (OUTLIER) cc_final: 0.4713 (mtp180) REVERT: D 86 ARG cc_start: 0.8288 (mmt90) cc_final: 0.7873 (mmt90) REVERT: F 77 LYS cc_start: 0.8636 (OUTLIER) cc_final: 0.8402 (mtmt) REVERT: F 95 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7989 (mtt-85) REVERT: G 92 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7261 (mt-10) REVERT: H 91 SER cc_start: 0.8760 (OUTLIER) cc_final: 0.8486 (m) REVERT: H 116 LYS cc_start: 0.7997 (ttmt) cc_final: 0.7655 (ttmt) outliers start: 22 outliers final: 14 residues processed: 135 average time/residue: 1.0576 time to fit residues: 148.8570 Evaluate side-chains 139 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 120 time to evaluate : 0.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 95 ARG Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Chi-restraints excluded: chain H residue 91 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 38 optimal weight: 3.9990 chunk 74 optimal weight: 10.0000 chunk 6 optimal weight: 3.9990 chunk 84 optimal weight: 10.0000 chunk 32 optimal weight: 4.9990 chunk 48 optimal weight: 0.7980 chunk 34 optimal weight: 0.9980 chunk 88 optimal weight: 5.9990 chunk 54 optimal weight: 0.9980 chunk 68 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN G 73 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4222 r_free = 0.4222 target = 0.191871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3732 r_free = 0.3732 target = 0.143844 restraints weight = 10146.213| |-----------------------------------------------------------------------------| r_work (start): 0.3720 rms_B_bonded: 1.08 r_work: 0.3528 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3380 rms_B_bonded: 3.65 restraints_weight: 0.2500 r_work (final): 0.3380 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.0789 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 11756 Z= 0.180 Angle : 0.574 8.064 16922 Z= 0.344 Chirality : 0.036 0.129 1926 Planarity : 0.004 0.046 1291 Dihedral : 30.682 169.965 3521 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 3.65 % Allowed : 20.63 % Favored : 75.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.07 (0.30), residues: 746 helix: 2.11 (0.22), residues: 545 sheet: None (None), residues: 0 loop : -0.72 (0.38), residues: 201 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG G 35 TYR 0.012 0.002 TYR H 40 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00401 (11756) covalent geometry : angle 0.57386 (16922) hydrogen bonds : bond 0.04628 ( 721) hydrogen bonds : angle 3.00989 ( 1828) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 122 time to evaluate : 0.268 Fit side-chains REVERT: A 80 THR cc_start: 0.8613 (p) cc_final: 0.8408 (t) REVERT: C 73 ASN cc_start: 0.7036 (t0) cc_final: 0.6415 (t0) REVERT: D 33 ARG cc_start: 0.5875 (OUTLIER) cc_final: 0.4697 (mtp180) REVERT: F 77 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8397 (mtmt) REVERT: F 95 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7539 (mtp-110) REVERT: G 84 GLN cc_start: 0.8442 (OUTLIER) cc_final: 0.7465 (tm-30) REVERT: G 92 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7258 (mt-10) REVERT: H 91 SER cc_start: 0.8752 (OUTLIER) cc_final: 0.8491 (m) REVERT: H 116 LYS cc_start: 0.7992 (ttmt) cc_final: 0.7646 (ttmt) outliers start: 23 outliers final: 14 residues processed: 135 average time/residue: 0.9188 time to fit residues: 129.4423 Evaluate side-chains 139 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 119 time to evaluate : 0.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 95 ARG Chi-restraints excluded: chain G residue 84 GLN Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Chi-restraints excluded: chain H residue 91 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 53 optimal weight: 10.0000 chunk 47 optimal weight: 1.9990 chunk 4 optimal weight: 7.9990 chunk 43 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 chunk 2 optimal weight: 2.9990 chunk 73 optimal weight: 10.0000 chunk 77 optimal weight: 8.9990 chunk 78 optimal weight: 6.9990 chunk 19 optimal weight: 5.9990 chunk 23 optimal weight: 0.0570 overall best weight: 2.1904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN E 68 GLN G 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.191596 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3731 r_free = 0.3731 target = 0.143717 restraints weight = 9989.110| |-----------------------------------------------------------------------------| r_work (start): 0.3721 rms_B_bonded: 1.07 r_work: 0.3535 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.3390 rms_B_bonded: 3.63 restraints_weight: 0.2500 r_work (final): 0.3390 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7631 moved from start: 0.1059 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 11756 Z= 0.196 Angle : 0.578 7.980 16922 Z= 0.345 Chirality : 0.036 0.137 1926 Planarity : 0.005 0.048 1291 Dihedral : 30.630 168.405 3521 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 3.49 % Allowed : 20.95 % Favored : 75.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.11 (0.30), residues: 746 helix: 2.13 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.66 (0.38), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG D 86 TYR 0.013 0.002 TYR C 57 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00442 (11756) covalent geometry : angle 0.57789 (16922) hydrogen bonds : bond 0.04683 ( 721) hydrogen bonds : angle 2.99483 ( 1828) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 124 time to evaluate : 0.199 Fit side-chains REVERT: A 80 THR cc_start: 0.8672 (p) cc_final: 0.8445 (t) REVERT: B 84 MET cc_start: 0.8997 (OUTLIER) cc_final: 0.8761 (tpt) REVERT: C 15 LYS cc_start: 0.8148 (ttpt) cc_final: 0.7918 (ttpp) REVERT: D 33 ARG cc_start: 0.5948 (OUTLIER) cc_final: 0.4789 (mtp180) REVERT: D 42 TYR cc_start: 0.7745 (t80) cc_final: 0.7425 (t80) REVERT: D 86 ARG cc_start: 0.8326 (mmt90) cc_final: 0.7901 (mmt90) REVERT: F 23 ARG cc_start: 0.5983 (OUTLIER) cc_final: 0.5489 (ppt170) REVERT: F 77 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8481 (mtmt) REVERT: F 92 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.7669 (ttp80) REVERT: G 75 LYS cc_start: 0.7571 (mtpp) cc_final: 0.7364 (mmtm) REVERT: G 92 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7269 (mt-10) outliers start: 22 outliers final: 13 residues processed: 135 average time/residue: 1.0398 time to fit residues: 146.1812 Evaluate side-chains 139 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 120 time to evaluate : 0.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 92 optimal weight: 8.9990 chunk 7 optimal weight: 3.9990 chunk 37 optimal weight: 2.9990 chunk 44 optimal weight: 0.9990 chunk 40 optimal weight: 2.9990 chunk 5 optimal weight: 6.9990 chunk 76 optimal weight: 8.9990 chunk 39 optimal weight: 0.8980 chunk 12 optimal weight: 5.9990 chunk 28 optimal weight: 0.7980 chunk 3 optimal weight: 0.5980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4226 r_free = 0.4226 target = 0.192177 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.144343 restraints weight = 9977.709| |-----------------------------------------------------------------------------| r_work (start): 0.3729 rms_B_bonded: 1.07 r_work: 0.3542 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3394 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.3394 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.1073 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 11756 Z= 0.165 Angle : 0.568 8.159 16922 Z= 0.340 Chirality : 0.035 0.127 1926 Planarity : 0.004 0.046 1291 Dihedral : 30.641 168.564 3518 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 3.65 % Allowed : 21.11 % Favored : 75.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.22 (0.30), residues: 746 helix: 2.20 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.62 (0.39), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG G 35 TYR 0.013 0.002 TYR A 54 PHE 0.013 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00359 (11756) covalent geometry : angle 0.56751 (16922) hydrogen bonds : bond 0.04524 ( 721) hydrogen bonds : angle 2.98191 ( 1828) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 122 time to evaluate : 0.355 Fit side-chains REVERT: A 80 THR cc_start: 0.8657 (p) cc_final: 0.8446 (t) REVERT: B 84 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8769 (tpt) REVERT: D 33 ARG cc_start: 0.5929 (OUTLIER) cc_final: 0.4777 (mtp180) REVERT: D 42 TYR cc_start: 0.7728 (t80) cc_final: 0.7412 (t80) REVERT: D 86 ARG cc_start: 0.8324 (mmt90) cc_final: 0.7901 (mmt90) REVERT: F 23 ARG cc_start: 0.5961 (OUTLIER) cc_final: 0.5471 (ppt170) REVERT: F 77 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8419 (mtmt) REVERT: F 92 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.7675 (ttp80) REVERT: G 92 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7256 (mt-10) outliers start: 23 outliers final: 14 residues processed: 135 average time/residue: 1.0405 time to fit residues: 146.4685 Evaluate side-chains 138 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 118 time to evaluate : 0.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 46 optimal weight: 0.9990 chunk 13 optimal weight: 0.9980 chunk 66 optimal weight: 0.9990 chunk 85 optimal weight: 10.0000 chunk 35 optimal weight: 8.9990 chunk 25 optimal weight: 4.9990 chunk 81 optimal weight: 10.0000 chunk 43 optimal weight: 1.9990 chunk 69 optimal weight: 0.0570 chunk 16 optimal weight: 2.9990 chunk 8 optimal weight: 3.9990 overall best weight: 1.0104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4227 r_free = 0.4227 target = 0.192486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.144668 restraints weight = 9925.805| |-----------------------------------------------------------------------------| r_work (start): 0.3729 rms_B_bonded: 1.06 r_work: 0.3542 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.3396 rms_B_bonded: 3.63 restraints_weight: 0.2500 r_work (final): 0.3396 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7613 moved from start: 0.1091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 11756 Z= 0.161 Angle : 0.564 8.149 16922 Z= 0.338 Chirality : 0.035 0.126 1926 Planarity : 0.004 0.046 1291 Dihedral : 30.646 168.762 3518 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 3.17 % Allowed : 21.43 % Favored : 75.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.29 (0.30), residues: 746 helix: 2.25 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.59 (0.39), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG G 35 TYR 0.012 0.001 TYR C 57 PHE 0.013 0.002 PHE E 67 HIS 0.003 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00352 (11756) covalent geometry : angle 0.56394 (16922) hydrogen bonds : bond 0.04396 ( 721) hydrogen bonds : angle 2.97571 ( 1828) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 119 time to evaluate : 0.291 Fit side-chains REVERT: A 80 THR cc_start: 0.8656 (p) cc_final: 0.8446 (t) REVERT: B 84 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8770 (tpt) REVERT: D 33 ARG cc_start: 0.5930 (OUTLIER) cc_final: 0.4779 (mtp180) REVERT: D 42 TYR cc_start: 0.7724 (t80) cc_final: 0.7371 (t80) REVERT: D 86 ARG cc_start: 0.8307 (mmt90) cc_final: 0.7882 (mmt90) REVERT: F 23 ARG cc_start: 0.5959 (OUTLIER) cc_final: 0.5469 (ppt170) REVERT: F 77 LYS cc_start: 0.8646 (OUTLIER) cc_final: 0.8419 (mtmt) REVERT: F 92 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.7681 (ttp80) REVERT: G 92 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7299 (mt-10) outliers start: 20 outliers final: 13 residues processed: 129 average time/residue: 0.9625 time to fit residues: 129.6212 Evaluate side-chains 137 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 118 time to evaluate : 0.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 36 optimal weight: 10.0000 chunk 94 optimal weight: 10.0000 chunk 73 optimal weight: 10.0000 chunk 81 optimal weight: 10.0000 chunk 70 optimal weight: 2.9990 chunk 71 optimal weight: 1.9990 chunk 51 optimal weight: 0.8980 chunk 44 optimal weight: 0.1980 chunk 6 optimal weight: 2.9990 chunk 7 optimal weight: 1.9990 chunk 13 optimal weight: 0.7980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.192575 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3741 r_free = 0.3741 target = 0.144699 restraints weight = 10071.378| |-----------------------------------------------------------------------------| r_work (start): 0.3730 rms_B_bonded: 1.07 r_work: 0.3542 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3396 rms_B_bonded: 3.66 restraints_weight: 0.2500 r_work (final): 0.3396 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7614 moved from start: 0.1102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 11756 Z= 0.161 Angle : 0.563 7.928 16922 Z= 0.338 Chirality : 0.035 0.124 1926 Planarity : 0.004 0.047 1291 Dihedral : 30.643 168.814 3518 Min Nonbonded Distance : 2.555 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 3.33 % Allowed : 21.27 % Favored : 75.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.31 (0.30), residues: 746 helix: 2.26 (0.22), residues: 546 sheet: None (None), residues: 0 loop : -0.57 (0.39), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG G 35 TYR 0.012 0.002 TYR A 54 PHE 0.013 0.002 PHE E 67 HIS 0.003 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00353 (11756) covalent geometry : angle 0.56336 (16922) hydrogen bonds : bond 0.04336 ( 721) hydrogen bonds : angle 2.96592 ( 1828) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1492 Ramachandran restraints generated. 746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 119 time to evaluate : 0.337 Fit side-chains REVERT: A 80 THR cc_start: 0.8657 (p) cc_final: 0.8454 (t) REVERT: B 84 MET cc_start: 0.8990 (OUTLIER) cc_final: 0.8768 (tpt) REVERT: D 33 ARG cc_start: 0.5925 (OUTLIER) cc_final: 0.4766 (mtp180) REVERT: D 42 TYR cc_start: 0.7725 (t80) cc_final: 0.7374 (t80) REVERT: D 86 ARG cc_start: 0.8311 (mmt90) cc_final: 0.7885 (mmt90) REVERT: F 23 ARG cc_start: 0.5953 (OUTLIER) cc_final: 0.5462 (ppt170) REVERT: F 77 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8416 (mtmt) REVERT: F 92 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.7684 (ttp80) REVERT: G 92 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7304 (mt-10) outliers start: 21 outliers final: 13 residues processed: 130 average time/residue: 1.0920 time to fit residues: 147.9413 Evaluate side-chains 137 residues out of total 633 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 118 time to evaluate : 0.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 33 ARG Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain D residue 52 THR Chi-restraints excluded: chain D residue 56 SER Chi-restraints excluded: chain E residue 87 SER Chi-restraints excluded: chain F residue 23 ARG Chi-restraints excluded: chain F residue 77 LYS Chi-restraints excluded: chain F residue 79 LYS Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 95 LYS Chi-restraints excluded: chain H residue 39 VAL Chi-restraints excluded: chain H residue 56 SER Chi-restraints excluded: chain H residue 71 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 88 optimal weight: 6.9990 chunk 65 optimal weight: 2.9990 chunk 32 optimal weight: 1.9990 chunk 63 optimal weight: 5.9990 chunk 90 optimal weight: 8.9990 chunk 95 optimal weight: 20.0000 chunk 52 optimal weight: 5.9990 chunk 5 optimal weight: 7.9990 chunk 41 optimal weight: 0.9990 chunk 85 optimal weight: 10.0000 chunk 46 optimal weight: 0.8980 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 93 GLN E 68 GLN E 93 GLN G 73 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.190610 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.142448 restraints weight = 10048.053| |-----------------------------------------------------------------------------| r_work (start): 0.3705 rms_B_bonded: 1.08 r_work: 0.3517 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.3372 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.3372 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7642 moved from start: 0.1168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 11756 Z= 0.215 Angle : 0.594 8.350 16922 Z= 0.353 Chirality : 0.037 0.139 1926 Planarity : 0.005 0.047 1291 Dihedral : 30.689 166.935 3518 Min Nonbonded Distance : 2.545 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 2.86 % Allowed : 21.90 % Favored : 75.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.05 (0.30), residues: 746 helix: 2.08 (0.22), residues: 545 sheet: None (None), residues: 0 loop : -0.67 (0.39), residues: 201 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG G 35 TYR 0.014 0.002 TYR C 57 PHE 0.014 0.002 PHE E 67 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00489 (11756) covalent geometry : angle 0.59437 (16922) hydrogen bonds : bond 0.05124 ( 721) hydrogen bonds : angle 3.04180 ( 1828) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4512.46 seconds wall clock time: 77 minutes 12.61 seconds (4632.61 seconds total)