Starting phenix.real_space_refine on Sat Apr 6 01:47:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tbf_25797/04_2024/7tbf_25797.pdb" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.007 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 29 5.16 5 C 4181 2.51 5 N 1114 2.21 5 O 1293 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 405": "OD1" <-> "OD2" Residue "A GLU 484": "OE1" <-> "OE2" Residue "H GLU 65": "OE1" <-> "OE2" Residue "L ASP 60": "OD1" <-> "OD2" Residue "L TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 6617 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1551 Classifications: {'peptide': 196} Link IDs: {'PTRANS': 11, 'TRANS': 184} Chain: "H" Number of atoms: 1611 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 215, 1611 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 12, 'TRANS': 202} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "L" Number of atoms: 1641 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 200} Chain: "D" Number of atoms: 973 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 973 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 2, 'TRANS': 123} Chain: "E" Number of atoms: 813 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 813 Classifications: {'peptide': 107} Link IDs: {'PCIS': 2, 'PTRANS': 4, 'TRANS': 100} Chain: "B" 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 Time building chain proxies: 4.07, per 1000 atoms: 0.62 Number of scatterers: 6617 At special positions: 0 Unit cell: (88.173, 104.76, 138.807, 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 29 16.00 O 1293 8.00 N 1114 7.00 C 4181 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=10, symmetry=0 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.05 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.03 Simple disulfide: pdb=" SG CYS H 97 " - pdb=" SG CYS H 100B" distance=2.03 Simple disulfide: pdb=" SG CYS H 140 " - pdb=" SG CYS H 196 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Simple disulfide: pdb=" SG CYS L 134 " - pdb=" SG CYS L 194 " distance=2.04 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.04 Simple disulfide: pdb=" SG CYS E 23 " - pdb=" SG CYS E 88 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG B 1 " - " NAG B 2 " NAG-ASN " NAG B 1 " - " ASN A 343 " Time building additional restraints: 2.16 Conformation dependent library (CDL) restraints added in 1.3 seconds 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1574 Finding SS restraints... Secondary structure from input PDB file: 5 helices and 20 sheets defined 2.7% alpha, 25.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.73 Creating SS restraints... Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 417 through 422 removed outlier: 3.529A pdb=" N TYR A 421 " --> pdb=" O LYS A 417 " (cutoff:3.500A) Processing helix chain 'H' and resid 63 through 65 No H-bonds generated for 'chain 'H' and resid 63 through 65' Processing helix chain 'H' and resid 73 through 75 No H-bonds generated for 'chain 'H' and resid 73 through 75' Processing helix chain 'D' and resid 28 through 32 removed outlier: 3.524A pdb=" N SER D 31 " --> pdb=" O THR D 28 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N TYR D 32 " --> pdb=" O PHE D 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 28 through 32' Processing sheet with id=AA1, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.532A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AA3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AA4, first strand: chain 'H' and resid 3 through 6 Processing sheet with id=AA5, first strand: chain 'H' and resid 10 through 12 removed outlier: 3.695A pdb=" N TYR H 91 " --> pdb=" O VAL H 37 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLY H 49 " --> pdb=" O TRP H 36 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 5.514A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 10 through 12 Processing sheet with id=AA7, first strand: chain 'H' and resid 97 through 98 removed outlier: 3.954A pdb=" N SER H 100A" --> pdb=" O SER H 98 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 120 through 121 Processing sheet with id=AA9, first strand: chain 'H' and resid 137 through 139 Processing sheet with id=AB1, first strand: chain 'H' and resid 150 through 154 removed outlier: 3.586A pdb=" N ASN H 197 " --> pdb=" O SER H 153 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N THR H 205 " --> pdb=" O HIS H 200 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 10 through 12 removed outlier: 6.760A pdb=" N LEU L 11 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL L 85 " --> pdb=" O GLN L 38 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR L 87 " --> pdb=" O TYR L 36 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 10 through 12 removed outlier: 6.760A pdb=" N LEU L 11 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N THR L 97 " --> pdb=" O GLN L 90 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'L' and resid 19 through 22 Processing sheet with id=AB5, first strand: chain 'L' and resid 116 through 117 removed outlier: 3.566A pdb=" N SER L 176 " --> pdb=" O SER L 162 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER L 162 " --> pdb=" O SER L 176 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 18 through 23 removed outlier: 3.628A pdb=" N LEU D 79 " --> pdb=" O CYS D 22 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 58 through 60 removed outlier: 3.701A pdb=" N TYR D 59 " --> pdb=" O VAL D 50 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N TRP D 36 " --> pdb=" O VAL D 48 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N VAL D 50 " --> pdb=" O PHE D 34 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N PHE D 34 " --> pdb=" O VAL D 50 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N HIS D 35 " --> pdb=" O ALA D 97 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA D 97 " --> pdb=" O HIS D 35 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN D 39 " --> pdb=" O VAL D 93 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 102 through 104 Processing sheet with id=AB9, first strand: chain 'E' and resid 4 through 7 Processing sheet with id=AC1, first strand: chain 'E' and resid 34 through 37 removed outlier: 6.605A pdb=" N TRP E 35 " --> pdb=" O LEU E 47 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 85 through 86 145 hydrogen bonds defined for protein. 351 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: 1.80 Time building geometry restraints manager: 2.41 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.04 - 1.20: 1 1.20 - 1.36: 2146 1.36 - 1.52: 3616 1.52 - 1.69: 980 1.69 - 1.85: 36 Bond restraints: 6779 Sorted by residual: bond pdb=" CG PRO A 384 " pdb=" CD PRO A 384 " ideal model delta sigma weight residual 1.503 1.042 0.461 3.40e-02 8.65e+02 1.84e+02 bond pdb=" N PRO A 384 " pdb=" CD PRO A 384 " ideal model delta sigma weight residual 1.473 1.521 -0.048 1.40e-02 5.10e+03 1.19e+01 bond pdb=" CB PRO A 384 " pdb=" CG PRO A 384 " ideal model delta sigma weight residual 1.492 1.338 0.154 5.00e-02 4.00e+02 9.43e+00 bond pdb=" C1 NAG B 2 " pdb=" O5 NAG B 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.41e+00 bond pdb=" CB PRO A 337 " pdb=" CG PRO A 337 " ideal model delta sigma weight residual 1.492 1.570 -0.078 5.00e-02 4.00e+02 2.44e+00 ... (remaining 6774 not shown) Histogram of bond angle deviations from ideal: 76.31 - 87.85: 2 87.85 - 99.38: 1 99.38 - 110.92: 2464 110.92 - 122.46: 5486 122.46 - 134.00: 1267 Bond angle restraints: 9220 Sorted by residual: angle pdb=" N PRO A 384 " pdb=" CD PRO A 384 " pdb=" CG PRO A 384 " ideal model delta sigma weight residual 103.20 76.31 26.89 1.50e+00 4.44e-01 3.21e+02 angle pdb=" CA PRO A 384 " pdb=" CB PRO A 384 " pdb=" CG PRO A 384 " ideal model delta sigma weight residual 104.50 84.12 20.38 1.90e+00 2.77e-01 1.15e+02 angle pdb=" CB PRO A 384 " pdb=" CG PRO A 384 " pdb=" CD PRO A 384 " ideal model delta sigma weight residual 106.10 132.40 -26.30 3.20e+00 9.77e-02 6.76e+01 angle pdb=" CA PRO A 384 " pdb=" N PRO A 384 " pdb=" CD PRO A 384 " ideal model delta sigma weight residual 112.00 101.89 10.11 1.40e+00 5.10e-01 5.21e+01 angle pdb=" N ASP H 144 " pdb=" CA ASP H 144 " pdb=" C ASP H 144 " ideal model delta sigma weight residual 110.91 116.10 -5.19 1.17e+00 7.31e-01 1.97e+01 ... (remaining 9215 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.05: 3571 16.05 - 32.10: 369 32.10 - 48.15: 75 48.15 - 64.20: 15 64.20 - 80.25: 7 Dihedral angle restraints: 4037 sinusoidal: 1565 harmonic: 2472 Sorted by residual: dihedral pdb=" CB CYS L 23 " pdb=" SG CYS L 23 " pdb=" SG CYS L 88 " pdb=" CB CYS L 88 " ideal model delta sinusoidal sigma weight residual 93.00 150.23 -57.23 1 1.00e+01 1.00e-02 4.40e+01 dihedral pdb=" CB CYS E 23 " pdb=" SG CYS E 23 " pdb=" SG CYS E 88 " pdb=" CB CYS E 88 " ideal model delta sinusoidal sigma weight residual 93.00 150.21 -57.21 1 1.00e+01 1.00e-02 4.40e+01 dihedral pdb=" CB CYS D 22 " pdb=" SG CYS D 22 " pdb=" SG CYS D 96 " pdb=" CB CYS D 96 " ideal model delta sinusoidal sigma weight residual 93.00 36.52 56.48 1 1.00e+01 1.00e-02 4.30e+01 ... (remaining 4034 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 571 0.031 - 0.062: 280 0.062 - 0.093: 99 0.093 - 0.124: 56 0.124 - 0.154: 12 Chirality restraints: 1018 Sorted by residual: chirality pdb=" CA VAL H 211 " pdb=" N VAL H 211 " pdb=" C VAL H 211 " pdb=" CB VAL H 211 " both_signs ideal model delta sigma weight residual False 2.44 2.60 -0.15 2.00e-01 2.50e+01 5.96e-01 chirality pdb=" CA VAL L 132 " pdb=" N VAL L 132 " pdb=" C VAL L 132 " pdb=" CB VAL L 132 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.44e-01 chirality pdb=" CA PRO E 40 " pdb=" N PRO E 40 " pdb=" C PRO E 40 " pdb=" CB PRO E 40 " both_signs ideal model delta sigma weight residual False 2.72 2.59 0.13 2.00e-01 2.50e+01 4.40e-01 ... (remaining 1015 not shown) Planarity restraints: 1185 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER A 383 " -0.070 5.00e-02 4.00e+02 9.80e-02 1.54e+01 pdb=" N PRO A 384 " 0.169 5.00e-02 4.00e+02 pdb=" CA PRO A 384 " -0.047 5.00e-02 4.00e+02 pdb=" CD PRO A 384 " -0.052 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS A 336 " -0.052 5.00e-02 4.00e+02 7.72e-02 9.53e+00 pdb=" N PRO A 337 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO A 337 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO A 337 " -0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER L 14 " 0.027 5.00e-02 4.00e+02 4.09e-02 2.67e+00 pdb=" N PRO L 15 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO L 15 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO L 15 " 0.023 5.00e-02 4.00e+02 ... (remaining 1182 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 62 2.63 - 3.20: 5629 3.20 - 3.77: 8740 3.77 - 4.33: 12681 4.33 - 4.90: 22334 Nonbonded interactions: 49446 Sorted by model distance: nonbonded pdb=" NE2 GLN L 124 " pdb=" O THR L 129 " model vdw 2.064 2.520 nonbonded pdb=" N THR H 135 " pdb=" O VAL H 184 " model vdw 2.224 2.520 nonbonded pdb=" OH TYR E 36 " pdb=" OE1 GLN E 89 " model vdw 2.242 2.440 nonbonded pdb=" OD1 ASP L 60 " pdb=" N ARG L 61 " model vdw 2.247 2.520 nonbonded pdb=" OD1 ASP L 167 " pdb=" N ASP L 170 " model vdw 2.297 2.520 ... (remaining 49441 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 6.610 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: 28.380 Check model and map are aligned: 0.090 Set scattering table: 0.070 Process input model: 21.360 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.030 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:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 59.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7812 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 : 0.008 0.461 6779 Z= 0.528 Angle : 0.875 26.893 9220 Z= 0.469 Chirality : 0.046 0.154 1018 Planarity : 0.006 0.098 1184 Dihedral : 13.385 80.248 2433 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.91 % Favored : 84.62 % Rotamer: Outliers : 0.00 % Allowed : 0.69 % Favored : 99.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % 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: -3.53 (0.27), residues: 845 helix: -5.25 (0.24), residues: 20 sheet: -1.34 (0.30), residues: 316 loop : -3.03 (0.24), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 47 HIS 0.009 0.003 HIS L 189 PHE 0.013 0.001 PHE A 347 TYR 0.013 0.001 TYR L 140 ARG 0.006 0.000 ARG L 142 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 155 time to evaluate : 0.760 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 155 average time/residue: 0.2248 time to fit residues: 43.9731 Evaluate side-chains 120 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 120 time to evaluate : 0.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 70 optimal weight: 2.9990 chunk 62 optimal weight: 0.6980 chunk 34 optimal weight: 2.9990 chunk 21 optimal weight: 1.9990 chunk 42 optimal weight: 2.9990 chunk 33 optimal weight: 0.6980 chunk 65 optimal weight: 0.3980 chunk 25 optimal weight: 1.9990 chunk 39 optimal weight: 1.9990 chunk 48 optimal weight: 0.5980 chunk 75 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 354 ASN A 388 ASN ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 moved from start: 0.1356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 6779 Z= 0.326 Angle : 0.746 9.228 9220 Z= 0.382 Chirality : 0.046 0.197 1018 Planarity : 0.005 0.043 1184 Dihedral : 6.095 54.650 976 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.20 % Favored : 85.33 % Rotamer: Outliers : 1.65 % Allowed : 11.14 % Favored : 87.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % 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: -3.30 (0.27), residues: 845 helix: -5.24 (0.24), residues: 20 sheet: -1.08 (0.30), residues: 326 loop : -2.99 (0.24), residues: 499 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 47 HIS 0.008 0.002 HIS L 189 PHE 0.011 0.001 PHE A 347 TYR 0.018 0.001 TYR A 396 ARG 0.004 0.000 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 118 time to evaluate : 0.781 Fit side-chains revert: symmetry clash outliers start: 12 outliers final: 9 residues processed: 124 average time/residue: 0.2284 time to fit residues: 36.0539 Evaluate side-chains 128 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 119 time to evaluate : 0.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 74 ASN Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 124 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 41 optimal weight: 1.9990 chunk 23 optimal weight: 2.9990 chunk 62 optimal weight: 0.5980 chunk 51 optimal weight: 2.9990 chunk 20 optimal weight: 0.9980 chunk 75 optimal weight: 1.9990 chunk 81 optimal weight: 1.9990 chunk 67 optimal weight: 0.5980 chunk 74 optimal weight: 0.6980 chunk 25 optimal weight: 0.9990 chunk 60 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 moved from start: 0.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 6779 Z= 0.280 Angle : 0.703 9.209 9220 Z= 0.359 Chirality : 0.045 0.155 1018 Planarity : 0.005 0.038 1184 Dihedral : 5.899 54.553 976 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 8.55 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.44 % Favored : 85.09 % Rotamer: Outliers : 3.44 % Allowed : 12.65 % Favored : 83.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % 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: -3.18 (0.28), residues: 845 helix: -5.21 (0.25), residues: 20 sheet: -0.90 (0.30), residues: 325 loop : -2.97 (0.24), residues: 500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 47 HIS 0.007 0.001 HIS L 189 PHE 0.010 0.001 PHE L 118 TYR 0.020 0.001 TYR A 396 ARG 0.004 0.001 ARG L 142 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 122 time to evaluate : 0.579 Fit side-chains revert: symmetry clash outliers start: 25 outliers final: 15 residues processed: 137 average time/residue: 0.2017 time to fit residues: 35.7593 Evaluate side-chains 125 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 110 time to evaluate : 0.708 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 151 THR Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 99 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 74 optimal weight: 0.4980 chunk 56 optimal weight: 0.4980 chunk 39 optimal weight: 1.9990 chunk 8 optimal weight: 0.6980 chunk 36 optimal weight: 0.7980 chunk 50 optimal weight: 0.0770 chunk 75 optimal weight: 1.9990 chunk 80 optimal weight: 0.5980 chunk 71 optimal weight: 2.9990 chunk 21 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7816 moved from start: 0.1909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 6779 Z= 0.207 Angle : 0.673 9.810 9220 Z= 0.340 Chirality : 0.044 0.150 1018 Planarity : 0.004 0.037 1184 Dihedral : 5.625 54.124 976 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.47 % Allowed : 13.61 % Favored : 85.92 % Rotamer: Outliers : 2.61 % Allowed : 15.41 % Favored : 81.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % 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: -3.04 (0.28), residues: 845 helix: -5.19 (0.26), residues: 20 sheet: -0.80 (0.30), residues: 331 loop : -2.89 (0.25), residues: 494 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 436 HIS 0.004 0.001 HIS L 189 PHE 0.008 0.001 PHE H 146 TYR 0.018 0.001 TYR E 49 ARG 0.005 0.000 ARG L 142 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 115 time to evaluate : 0.766 Fit side-chains revert: symmetry clash outliers start: 19 outliers final: 17 residues processed: 124 average time/residue: 0.2045 time to fit residues: 33.0884 Evaluate side-chains 126 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 109 time to evaluate : 0.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 99 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 63 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 45 optimal weight: 1.9990 chunk 1 optimal weight: 1.9990 chunk 59 optimal weight: 0.0970 chunk 33 optimal weight: 1.9990 chunk 68 optimal weight: 0.9980 chunk 55 optimal weight: 0.9990 chunk 0 optimal weight: 0.9990 chunk 40 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 20 optimal weight: 0.6980 chunk 26 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7844 moved from start: 0.2025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 6779 Z= 0.264 Angle : 0.685 9.371 9220 Z= 0.348 Chirality : 0.045 0.141 1018 Planarity : 0.004 0.035 1184 Dihedral : 5.663 54.408 976 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.20 % Favored : 85.33 % Rotamer: Outliers : 4.40 % Allowed : 15.41 % Favored : 80.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.93 (0.28), residues: 845 helix: -5.17 (0.28), residues: 20 sheet: -0.66 (0.31), residues: 316 loop : -2.82 (0.25), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 47 HIS 0.006 0.001 HIS L 189 PHE 0.011 0.001 PHE L 118 TYR 0.018 0.001 TYR E 49 ARG 0.005 0.000 ARG L 107 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 111 time to evaluate : 0.777 Fit side-chains revert: symmetry clash REVERT: H 135 THR cc_start: 0.6815 (OUTLIER) cc_final: 0.4571 (t) outliers start: 32 outliers final: 24 residues processed: 129 average time/residue: 0.2208 time to fit residues: 37.4275 Evaluate side-chains 132 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 107 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 151 THR Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 122 ASP Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 91 THR Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 72 optimal weight: 0.0020 chunk 15 optimal weight: 1.9990 chunk 47 optimal weight: 2.9990 chunk 19 optimal weight: 1.9990 chunk 80 optimal weight: 1.9990 chunk 66 optimal weight: 2.9990 chunk 37 optimal weight: 1.9990 chunk 6 optimal weight: 0.5980 chunk 26 optimal weight: 2.9990 chunk 42 optimal weight: 0.9990 chunk 77 optimal weight: 0.6980 overall best weight: 0.8592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.2134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 6779 Z= 0.307 Angle : 0.696 9.204 9220 Z= 0.356 Chirality : 0.045 0.157 1018 Planarity : 0.004 0.036 1184 Dihedral : 5.777 54.598 976 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.47 % Allowed : 15.03 % Favored : 84.50 % Rotamer: Outliers : 4.68 % Allowed : 15.68 % Favored : 79.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.92 (0.28), residues: 845 helix: -5.15 (0.29), residues: 20 sheet: -0.75 (0.31), residues: 322 loop : -2.75 (0.25), residues: 503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 47 HIS 0.007 0.001 HIS L 189 PHE 0.010 0.001 PHE H 122 TYR 0.019 0.001 TYR E 49 ARG 0.006 0.000 ARG L 107 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 111 time to evaluate : 0.889 Fit side-chains revert: symmetry clash REVERT: H 135 THR cc_start: 0.6893 (OUTLIER) cc_final: 0.4693 (t) outliers start: 34 outliers final: 26 residues processed: 130 average time/residue: 0.2046 time to fit residues: 34.6731 Evaluate side-chains 137 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 110 time to evaluate : 0.755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 151 THR Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain H residue 198 VAL Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 122 ASP Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 189 HIS Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 11 VAL Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 9 optimal weight: 0.9990 chunk 45 optimal weight: 0.7980 chunk 58 optimal weight: 2.9990 chunk 67 optimal weight: 0.1980 chunk 44 optimal weight: 0.9980 chunk 79 optimal weight: 0.9990 chunk 50 optimal weight: 0.8980 chunk 48 optimal weight: 0.8980 chunk 36 optimal weight: 0.0000 chunk 49 optimal weight: 0.5980 chunk 31 optimal weight: 0.0000 overall best weight: 0.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7809 moved from start: 0.2274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 6779 Z= 0.187 Angle : 0.660 9.478 9220 Z= 0.333 Chirality : 0.044 0.150 1018 Planarity : 0.004 0.033 1184 Dihedral : 5.458 53.789 976 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 8.47 Ramachandran Plot: Outliers : 0.47 % Allowed : 13.37 % Favored : 86.15 % Rotamer: Outliers : 3.71 % Allowed : 17.47 % Favored : 78.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.28), residues: 845 helix: -5.10 (0.31), residues: 20 sheet: -0.60 (0.31), residues: 318 loop : -2.66 (0.26), residues: 507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 436 HIS 0.003 0.001 HIS L 189 PHE 0.007 0.001 PHE L 98 TYR 0.020 0.001 TYR E 49 ARG 0.007 0.000 ARG H 71 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 113 time to evaluate : 0.797 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 27 outliers final: 21 residues processed: 129 average time/residue: 0.2121 time to fit residues: 35.8137 Evaluate side-chains 129 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 108 time to evaluate : 0.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 151 THR Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain H residue 198 VAL Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 189 HIS Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 47 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 15 optimal weight: 0.0050 chunk 50 optimal weight: 3.9990 chunk 54 optimal weight: 2.9990 chunk 39 optimal weight: 0.7980 chunk 7 optimal weight: 1.9990 chunk 62 optimal weight: 0.3980 chunk 72 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 chunk 69 optimal weight: 0.6980 overall best weight: 0.7796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 moved from start: 0.2355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 6779 Z= 0.286 Angle : 0.692 9.004 9220 Z= 0.351 Chirality : 0.045 0.139 1018 Planarity : 0.004 0.035 1184 Dihedral : 5.635 54.472 976 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.47 % Allowed : 15.38 % Favored : 84.14 % Rotamer: Outliers : 4.40 % Allowed : 17.06 % Favored : 78.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.75 (0.28), residues: 845 helix: -5.10 (0.31), residues: 20 sheet: -0.51 (0.31), residues: 316 loop : -2.71 (0.25), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 47 HIS 0.006 0.001 HIS L 189 PHE 0.009 0.001 PHE L 118 TYR 0.020 0.001 TYR E 49 ARG 0.006 0.000 ARG H 71 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 110 time to evaluate : 0.756 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: H 135 THR cc_start: 0.6781 (OUTLIER) cc_final: 0.4599 (t) outliers start: 32 outliers final: 28 residues processed: 129 average time/residue: 0.2092 time to fit residues: 35.3335 Evaluate side-chains 136 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 107 time to evaluate : 0.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 135 THR Chi-restraints excluded: chain H residue 151 THR Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain H residue 198 VAL Chi-restraints excluded: chain H residue 199 ASN Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 182 SER Chi-restraints excluded: chain L residue 189 HIS Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 11 VAL Chi-restraints excluded: chain D residue 17 SER Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 124 THR Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 74 optimal weight: 0.0000 chunk 76 optimal weight: 0.9980 chunk 44 optimal weight: 0.5980 chunk 32 optimal weight: 0.0870 chunk 58 optimal weight: 2.9990 chunk 22 optimal weight: 2.9990 chunk 67 optimal weight: 0.7980 chunk 70 optimal weight: 0.7980 chunk 48 optimal weight: 1.9990 chunk 78 optimal weight: 0.0980 chunk 37 optimal weight: 0.0980 overall best weight: 0.1762 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7777 moved from start: 0.2519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 6779 Z= 0.174 Angle : 0.658 9.953 9220 Z= 0.331 Chirality : 0.044 0.163 1018 Planarity : 0.004 0.035 1184 Dihedral : 5.254 53.357 976 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.47 % Allowed : 12.31 % Favored : 87.22 % Rotamer: Outliers : 3.16 % Allowed : 19.39 % Favored : 77.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.60 (0.28), residues: 845 helix: -5.07 (0.33), residues: 20 sheet: -0.35 (0.32), residues: 301 loop : -2.60 (0.25), residues: 524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 148 HIS 0.002 0.001 HIS H 200 PHE 0.007 0.001 PHE L 98 TYR 0.020 0.001 TYR E 49 ARG 0.007 0.000 ARG L 107 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 112 time to evaluate : 0.812 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 23 outliers final: 20 residues processed: 123 average time/residue: 0.2019 time to fit residues: 32.4668 Evaluate side-chains 129 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 109 time to evaluate : 0.765 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain H residue 198 VAL Chi-restraints excluded: chain H residue 199 ASN Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 182 SER Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 126 SER Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 54 optimal weight: 0.6980 chunk 82 optimal weight: 0.9990 chunk 76 optimal weight: 0.5980 chunk 65 optimal weight: 0.1980 chunk 6 optimal weight: 0.5980 chunk 50 optimal weight: 1.9990 chunk 40 optimal weight: 0.9990 chunk 52 optimal weight: 0.9990 chunk 70 optimal weight: 2.9990 chunk 20 optimal weight: 0.8980 chunk 60 optimal weight: 0.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.2527 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 6779 Z= 0.243 Angle : 0.695 11.191 9220 Z= 0.346 Chirality : 0.044 0.158 1018 Planarity : 0.004 0.041 1184 Dihedral : 5.401 54.256 976 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.32 % Favored : 85.21 % Rotamer: Outliers : 3.03 % Allowed : 19.53 % Favored : 77.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.29), residues: 845 helix: -5.05 (0.34), residues: 20 sheet: -0.23 (0.32), residues: 297 loop : -2.61 (0.25), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 436 HIS 0.004 0.001 HIS L 189 PHE 0.008 0.001 PHE H 122 TYR 0.020 0.001 TYR E 49 ARG 0.006 0.000 ARG L 107 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1690 Ramachandran restraints generated. 845 Oldfield, 0 Emsley, 845 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 109 time to evaluate : 0.805 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 22 outliers final: 21 residues processed: 121 average time/residue: 0.2071 time to fit residues: 32.7246 Evaluate side-chains 130 residues out of total 728 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 109 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain H residue 73 MET Chi-restraints excluded: chain H residue 194 TYR Chi-restraints excluded: chain H residue 198 VAL Chi-restraints excluded: chain H residue 199 ASN Chi-restraints excluded: chain L residue 81 GLU Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 147 GLN Chi-restraints excluded: chain L residue 170 ASP Chi-restraints excluded: chain L residue 182 SER Chi-restraints excluded: chain L residue 189 HIS Chi-restraints excluded: chain L residue 205 VAL Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 89 ASP Chi-restraints excluded: chain D residue 126 SER Chi-restraints excluded: chain E residue 20 ILE Chi-restraints excluded: chain E residue 22 THR Chi-restraints excluded: chain E residue 63 SER Chi-restraints excluded: chain E residue 82 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 83 random chunks: chunk 9 optimal weight: 0.6980 chunk 18 optimal weight: 1.9990 chunk 65 optimal weight: 0.6980 chunk 27 optimal weight: 0.9990 chunk 67 optimal weight: 0.9990 chunk 8 optimal weight: 0.9990 chunk 12 optimal weight: 0.9990 chunk 57 optimal weight: 0.0770 chunk 3 optimal weight: 0.8980 chunk 47 optimal weight: 0.7980 chunk 75 optimal weight: 0.7980 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 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 = 0.3498 r_free = 0.3498 target = 0.093051 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.082076 restraints weight = 15415.500| |-----------------------------------------------------------------------------| r_work (start): 0.3316 rms_B_bonded: 2.75 r_work: 0.3230 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work (final): 0.3230 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3234 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3234 r_free = 0.3234 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 1.00 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3234 r_free = 0.3234 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.53 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3234 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.2521 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 6779 Z= 0.245 Angle : 0.697 10.609 9220 Z= 0.348 Chirality : 0.044 0.159 1018 Planarity : 0.004 0.040 1184 Dihedral : 5.471 54.139 976 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.47 % Allowed : 14.20 % Favored : 85.33 % Rotamer: Outliers : 3.58 % Allowed : 19.26 % Favored : 77.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.50 (0.29), residues: 845 helix: -5.05 (0.34), residues: 20 sheet: -0.20 (0.32), residues: 311 loop : -2.63 (0.25), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 436 HIS 0.005 0.001 HIS L 189 PHE 0.008 0.001 PHE H 146 TYR 0.020 0.001 TYR E 49 ARG 0.006 0.000 ARG L 107 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2171.37 seconds wall clock time: 40 minutes 11.42 seconds (2411.42 seconds total)