Starting phenix.real_space_refine on Tue Feb 11 04:00:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.cif Found real_map, /net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.map" model { file = "/net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8v3r_42951/02_2025/8v3r_42951.cif" } resolution = 3.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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 Zn 1 6.06 5 S 23 5.16 5 C 2521 2.51 5 N 711 2.21 5 O 697 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 37 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 3953 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 3914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 501, 3914 Classifications: {'peptide': 501} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 35, 'TRANS': 465} Chain breaks: 3 Unresolved non-hydrogen bonds: 132 Unresolved non-hydrogen angles: 159 Unresolved non-hydrogen dihedrals: 105 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 14, 'ARG:plan': 6, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 109 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 28 Classifications: {'peptide': 5} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 4} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'GLU:plan': 1, 'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 5 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Time building chain proxies: 4.73, per 1000 atoms: 1.20 Number of scatterers: 3953 At special positions: 0 Unit cell: (80.925, 77.19, 72.21, 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) Zn 1 29.99 S 23 16.00 O 697 8.00 N 711 7.00 C 2521 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.01 Conformation dependent library (CDL) restraints added in 526.7 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 701 " pdb="ZN ZN A 701 " - pdb=" ND1 HIS A 252 " pdb="ZN ZN A 701 " - pdb=" ND1 HIS A 434 " 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 952 Finding SS restraints... Secondary structure from input PDB file: 14 helices and 4 sheets defined 31.4% alpha, 18.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.45 Creating SS restraints... Processing helix chain 'A' and resid 98 through 104 Processing helix chain 'A' and resid 160 through 175 Processing helix chain 'A' and resid 256 through 270 removed outlier: 3.910A pdb=" N PHE A 260 " --> pdb=" O THR A 256 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 283 Processing helix chain 'A' and resid 293 through 299 Processing helix chain 'A' and resid 310 through 314 Processing helix chain 'A' and resid 323 through 340 Processing helix chain 'A' and resid 451 through 467 removed outlier: 4.340A pdb=" N TYR A 461 " --> pdb=" O GLU A 457 " (cutoff:3.500A) Proline residue: A 462 - end of helix Processing helix chain 'A' and resid 481 through 486 removed outlier: 3.890A pdb=" N TYR A 485 " --> pdb=" O GLU A 481 " (cutoff:3.500A) Processing helix chain 'A' and resid 494 through 497 removed outlier: 3.668A pdb=" N GLY A 497 " --> pdb=" O SER A 494 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 494 through 497' Processing helix chain 'A' and resid 498 through 508 Processing helix chain 'A' and resid 551 through 570 removed outlier: 3.505A pdb=" N MET A 569 " --> pdb=" O ALA A 565 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA A 570 " --> pdb=" O ALA A 566 " (cutoff:3.500A) Processing helix chain 'A' and resid 577 through 581 Processing helix chain 'A' and resid 585 through 601 Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 5 removed outlier: 6.747A pdb=" N VAL A 110 " --> pdb=" O ARG A 118 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ARG A 118 " --> pdb=" O VAL A 110 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 21 through 24 removed outlier: 6.471A pdb=" N TYR A 52 " --> pdb=" O LYS A 89 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N ASN A 91 " --> pdb=" O TYR A 52 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N PHE A 54 " --> pdb=" O ASN A 91 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 189 through 198 removed outlier: 7.159A pdb=" N VAL A 205 " --> pdb=" O LEU A 196 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N PHE A 245 " --> pdb=" O LYS A 287 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N ILE A 289 " --> pdb=" O PHE A 245 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEU A 247 " --> pdb=" O ILE A 289 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N TYR A 429 " --> pdb=" O ILE A 244 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 216 through 220 removed outlier: 5.426A pdb=" N ARG A 238 " --> pdb=" O ARG A 217 " (cutoff:3.500A) 154 hydrogen bonds defined for protein. 432 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.12 Time building geometry restraints manager: 1.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 724 1.31 - 1.44: 1095 1.44 - 1.57: 2207 1.57 - 1.69: 4 1.69 - 1.82: 35 Bond restraints: 4065 Sorted by residual: bond pdb=" CD2 HIS A 436 " pdb=" NE2 HIS A 436 " ideal model delta sigma weight residual 1.374 1.331 0.043 1.10e-02 8.26e+03 1.56e+01 bond pdb=" CZ ARG A 303 " pdb=" NH2 ARG A 303 " ideal model delta sigma weight residual 1.330 1.280 0.050 1.30e-02 5.92e+03 1.50e+01 bond pdb=" CZ ARG A 303 " pdb=" NH1 ARG A 303 " ideal model delta sigma weight residual 1.323 1.274 0.049 1.40e-02 5.10e+03 1.21e+01 bond pdb=" CZ ARG A 220 " pdb=" NH2 ARG A 220 " ideal model delta sigma weight residual 1.330 1.288 0.042 1.30e-02 5.92e+03 1.03e+01 bond pdb=" CZ ARG A 299 " pdb=" NH2 ARG A 299 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 1.00e+01 ... (remaining 4060 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.44: 3726 1.44 - 2.89: 1402 2.89 - 4.33: 321 4.33 - 5.78: 60 5.78 - 7.22: 12 Bond angle restraints: 5521 Sorted by residual: angle pdb=" N PRO A 542 " pdb=" CA PRO A 542 " pdb=" CB PRO A 542 " ideal model delta sigma weight residual 103.19 106.12 -2.93 5.60e-01 3.19e+00 2.75e+01 angle pdb=" OD1 ASN A 518 " pdb=" CG ASN A 518 " pdb=" ND2 ASN A 518 " ideal model delta sigma weight residual 122.60 117.43 5.17 1.00e+00 1.00e+00 2.67e+01 angle pdb=" OE1 GLN A 134 " pdb=" CD GLN A 134 " pdb=" NE2 GLN A 134 " ideal model delta sigma weight residual 122.60 117.72 4.88 1.00e+00 1.00e+00 2.38e+01 angle pdb=" CA ASN A 478 " pdb=" CB ASN A 478 " pdb=" CG ASN A 478 " ideal model delta sigma weight residual 112.60 117.33 -4.73 1.00e+00 1.00e+00 2.24e+01 angle pdb=" CB HIS A 434 " pdb=" CG HIS A 434 " pdb=" CD2 HIS A 434 " ideal model delta sigma weight residual 131.20 125.36 5.84 1.30e+00 5.92e-01 2.02e+01 ... (remaining 5516 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.77: 2240 17.77 - 35.54: 130 35.54 - 53.31: 25 53.31 - 71.07: 6 71.07 - 88.84: 3 Dihedral angle restraints: 2404 sinusoidal: 930 harmonic: 1474 Sorted by residual: dihedral pdb=" CA THR A 112 " pdb=" C THR A 112 " pdb=" N LEU A 113 " pdb=" CA LEU A 113 " ideal model delta harmonic sigma weight residual 180.00 -159.14 -20.86 0 5.00e+00 4.00e-02 1.74e+01 dihedral pdb=" CA TYR A 429 " pdb=" C TYR A 429 " pdb=" N TYR A 430 " pdb=" CA TYR A 430 " ideal model delta harmonic sigma weight residual 180.00 160.81 19.19 0 5.00e+00 4.00e-02 1.47e+01 dihedral pdb=" CA HIS A 583 " pdb=" C HIS A 583 " pdb=" N SER A 584 " pdb=" CA SER A 584 " ideal model delta harmonic sigma weight residual -180.00 -161.44 -18.56 0 5.00e+00 4.00e-02 1.38e+01 ... (remaining 2401 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.073: 376 0.073 - 0.147: 158 0.147 - 0.220: 49 0.220 - 0.293: 5 0.293 - 0.367: 1 Chirality restraints: 589 Sorted by residual: chirality pdb=" CA SER A 16 " pdb=" N SER A 16 " pdb=" C SER A 16 " pdb=" CB SER A 16 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.36e+00 chirality pdb=" CA GLU M1001 " pdb=" N GLU M1001 " pdb=" C GLU M1001 " pdb=" CB GLU M1001 " both_signs ideal model delta sigma weight residual False 2.51 2.77 -0.26 2.00e-01 2.50e+01 1.64e+00 chirality pdb=" CA ASN A 293 " pdb=" N ASN A 293 " pdb=" C ASN A 293 " pdb=" CB ASN A 293 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.57e+00 ... (remaining 586 not shown) Planarity restraints: 723 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB HIS A 192 " -0.063 2.00e-02 2.50e+03 4.72e-02 3.34e+01 pdb=" CG HIS A 192 " 0.072 2.00e-02 2.50e+03 pdb=" ND1 HIS A 192 " 0.023 2.00e-02 2.50e+03 pdb=" CD2 HIS A 192 " 0.034 2.00e-02 2.50e+03 pdb=" CE1 HIS A 192 " -0.021 2.00e-02 2.50e+03 pdb=" NE2 HIS A 192 " -0.046 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 575 " 0.055 2.00e-02 2.50e+03 3.32e-02 2.76e+01 pdb=" CG TRP A 575 " 0.013 2.00e-02 2.50e+03 pdb=" CD1 TRP A 575 " -0.047 2.00e-02 2.50e+03 pdb=" CD2 TRP A 575 " -0.012 2.00e-02 2.50e+03 pdb=" NE1 TRP A 575 " -0.015 2.00e-02 2.50e+03 pdb=" CE2 TRP A 575 " 0.005 2.00e-02 2.50e+03 pdb=" CE3 TRP A 575 " -0.042 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 575 " 0.041 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 575 " -0.029 2.00e-02 2.50e+03 pdb=" CH2 TRP A 575 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 335 " -0.067 2.00e-02 2.50e+03 3.59e-02 2.58e+01 pdb=" CG TYR A 335 " 0.023 2.00e-02 2.50e+03 pdb=" CD1 TYR A 335 " 0.031 2.00e-02 2.50e+03 pdb=" CD2 TYR A 335 " 0.032 2.00e-02 2.50e+03 pdb=" CE1 TYR A 335 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR A 335 " 0.016 2.00e-02 2.50e+03 pdb=" CZ TYR A 335 " 0.001 2.00e-02 2.50e+03 pdb=" OH TYR A 335 " -0.052 2.00e-02 2.50e+03 ... (remaining 720 not shown) Histogram of nonbonded interaction distances: 1.70 - 2.34: 2 2.34 - 2.98: 1834 2.98 - 3.62: 5806 3.62 - 4.26: 9266 4.26 - 4.90: 15535 Nonbonded interactions: 32443 Sorted by model distance: nonbonded pdb=" OE2 GLU A 255 " pdb="ZN ZN A 701 " model vdw 1.701 2.230 nonbonded pdb=" NH2 ARG A 500 " pdb=" OE1 GLU M1001 " model vdw 2.236 3.120 nonbonded pdb=" ND2 ASN A 312 " pdb=" O GLU M1001 " model vdw 2.366 3.120 nonbonded pdb=" CD GLU A 255 " pdb="ZN ZN A 701 " model vdw 2.375 2.460 nonbonded pdb=" OE1 GLU A 255 " pdb="ZN ZN A 701 " model vdw 2.473 2.230 ... (remaining 32438 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 ========== 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: 4.450 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.000 Extract box with map and model: 0.160 Check model and map are aligned: 0.030 Set scattering table: 0.050 Process input model: 16.850 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7265 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 : 0.012 0.063 4065 Z= 0.808 Angle : 1.582 7.220 5521 Z= 1.060 Chirality : 0.086 0.367 589 Planarity : 0.012 0.081 723 Dihedral : 12.459 88.842 1452 Min Nonbonded Distance : 1.701 Molprobity Statistics. All-atom Clashscore : 1.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 0.24 % Allowed : 5.10 % Favored : 94.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.36), residues: 493 helix: 0.21 (0.39), residues: 142 sheet: 0.20 (0.55), residues: 85 loop : -0.72 (0.37), residues: 266 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.016 TRP A 575 HIS 0.016 0.004 HIS A 436 PHE 0.047 0.009 PHE A 265 TYR 0.067 0.014 TYR A 335 ARG 0.008 0.001 ARG A 220 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 97 time to evaluate : 0.421 Fit side-chains revert: symmetry clash REVERT: A 65 THR cc_start: 0.7815 (m) cc_final: 0.7499 (p) REVERT: A 68 GLU cc_start: 0.8535 (tt0) cc_final: 0.7961 (tt0) REVERT: A 93 MET cc_start: 0.7871 (mmm) cc_final: 0.7337 (mmm) REVERT: A 170 GLN cc_start: 0.6808 (mt0) cc_final: 0.6393 (mt0) REVERT: A 173 GLN cc_start: 0.7202 (mm110) cc_final: 0.6452 (pt0) REVERT: A 204 ARG cc_start: 0.8389 (mtp-110) cc_final: 0.8062 (mtp-110) REVERT: A 206 ASP cc_start: 0.7226 (t0) cc_final: 0.6843 (p0) REVERT: A 314 GLN cc_start: 0.8551 (mm110) cc_final: 0.8173 (mm110) REVERT: A 316 LEU cc_start: 0.9105 (mt) cc_final: 0.8498 (mt) REVERT: A 322 LEU cc_start: 0.8684 (mp) cc_final: 0.8340 (mt) REVERT: A 440 ARG cc_start: 0.7842 (mtm110) cc_final: 0.6529 (mtp180) REVERT: A 483 ASN cc_start: 0.7222 (t0) cc_final: 0.6603 (t0) REVERT: A 523 ARG cc_start: 0.8093 (mtm110) cc_final: 0.7204 (ttm-80) REVERT: A 534 ASP cc_start: 0.8472 (p0) cc_final: 0.7935 (p0) REVERT: A 562 MET cc_start: 0.7820 (mtp) cc_final: 0.7578 (mtm) REVERT: A 598 ARG cc_start: 0.6705 (mmm160) cc_final: 0.6099 (mtm180) outliers start: 1 outliers final: 1 residues processed: 98 average time/residue: 0.2341 time to fit residues: 26.7066 Evaluate side-chains 63 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 62 time to evaluate : 0.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 42 optimal weight: 0.0970 chunk 37 optimal weight: 0.1980 chunk 21 optimal weight: 0.9980 chunk 12 optimal weight: 0.1980 chunk 25 optimal weight: 0.0270 chunk 20 optimal weight: 0.2980 chunk 39 optimal weight: 0.5980 chunk 15 optimal weight: 0.4980 chunk 23 optimal weight: 0.0870 chunk 29 optimal weight: 0.4980 chunk 45 optimal weight: 0.2980 overall best weight: 0.1214 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 226 GLN ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 557 GLN A 599 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.126493 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.116224 restraints weight = 5615.529| |-----------------------------------------------------------------------------| r_work (start): 0.3307 rms_B_bonded: 1.24 r_work: 0.3246 rms_B_bonded: 1.75 restraints_weight: 0.5000 r_work: 0.3143 rms_B_bonded: 3.20 restraints_weight: 0.2500 r_work (final): 0.3143 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.1923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 4065 Z= 0.203 Angle : 0.594 10.122 5521 Z= 0.307 Chirality : 0.041 0.133 589 Planarity : 0.005 0.047 723 Dihedral : 5.488 55.212 563 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 4.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 2.67 % Allowed : 10.19 % Favored : 87.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.37), residues: 493 helix: 1.30 (0.41), residues: 143 sheet: 0.45 (0.52), residues: 93 loop : -0.38 (0.39), residues: 257 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 575 HIS 0.003 0.001 HIS A 192 PHE 0.016 0.002 PHE A 153 TYR 0.013 0.002 TYR A 335 ARG 0.004 0.001 ARG A 590 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 66 time to evaluate : 0.436 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7697 (mm110) cc_final: 0.7138 (pt0) REVERT: A 316 LEU cc_start: 0.9145 (mt) cc_final: 0.8639 (mt) REVERT: A 459 MET cc_start: 0.8650 (OUTLIER) cc_final: 0.8448 (ttm) REVERT: A 483 ASN cc_start: 0.7500 (t0) cc_final: 0.7168 (t0) REVERT: A 598 ARG cc_start: 0.7436 (mmm160) cc_final: 0.7027 (mtm180) outliers start: 11 outliers final: 6 residues processed: 72 average time/residue: 0.1750 time to fit residues: 15.6354 Evaluate side-chains 56 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 49 time to evaluate : 0.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 309 VAL Chi-restraints excluded: chain A residue 459 MET Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 528 ILE Chi-restraints excluded: chain A residue 599 ASN Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 32 optimal weight: 0.6980 chunk 29 optimal weight: 0.5980 chunk 12 optimal weight: 0.9980 chunk 0 optimal weight: 0.9990 chunk 6 optimal weight: 0.0980 chunk 22 optimal weight: 0.5980 chunk 48 optimal weight: 0.0970 chunk 28 optimal weight: 0.7980 chunk 42 optimal weight: 0.0980 chunk 49 optimal weight: 0.1980 chunk 14 optimal weight: 0.4980 overall best weight: 0.1978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 GLN A 226 GLN ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 323 HIS A 599 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.122186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.111787 restraints weight = 5672.600| |-----------------------------------------------------------------------------| r_work (start): 0.3237 rms_B_bonded: 1.24 r_work: 0.3173 rms_B_bonded: 1.78 restraints_weight: 0.5000 r_work: 0.3073 rms_B_bonded: 3.21 restraints_weight: 0.2500 r_work (final): 0.3073 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 moved from start: 0.2476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 4065 Z= 0.243 Angle : 0.571 9.123 5521 Z= 0.292 Chirality : 0.041 0.129 589 Planarity : 0.005 0.039 723 Dihedral : 5.367 56.328 563 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 3.40 % Allowed : 11.89 % Favored : 84.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.38), residues: 493 helix: 1.42 (0.42), residues: 144 sheet: 0.59 (0.53), residues: 93 loop : -0.40 (0.39), residues: 256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 119 HIS 0.004 0.001 HIS A 192 PHE 0.020 0.002 PHE A 546 TYR 0.013 0.002 TYR A 519 ARG 0.003 0.000 ARG A 590 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 66 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 52 time to evaluate : 0.442 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7539 (mm110) cc_final: 0.7070 (pt0) REVERT: A 316 LEU cc_start: 0.9190 (mt) cc_final: 0.8619 (mt) REVERT: A 464 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8935 (mt) REVERT: A 483 ASN cc_start: 0.7364 (t0) cc_final: 0.7087 (t0) REVERT: A 528 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7859 (pt) outliers start: 14 outliers final: 7 residues processed: 61 average time/residue: 0.1807 time to fit residues: 13.7598 Evaluate side-chains 57 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 48 time to evaluate : 0.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 456 VAL Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 528 ILE Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 30 optimal weight: 0.5980 chunk 39 optimal weight: 0.1980 chunk 5 optimal weight: 0.0980 chunk 3 optimal weight: 0.8980 chunk 20 optimal weight: 0.4980 chunk 36 optimal weight: 0.5980 chunk 38 optimal weight: 0.0870 chunk 1 optimal weight: 0.0870 chunk 29 optimal weight: 0.7980 chunk 19 optimal weight: 0.9990 chunk 0 optimal weight: 0.0970 overall best weight: 0.1134 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 GLN ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 599 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.123112 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.112503 restraints weight = 5700.498| |-----------------------------------------------------------------------------| r_work (start): 0.3254 rms_B_bonded: 1.28 r_work: 0.3189 rms_B_bonded: 1.79 restraints_weight: 0.5000 r_work: 0.3088 rms_B_bonded: 3.20 restraints_weight: 0.2500 r_work (final): 0.3088 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.2761 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 4065 Z= 0.183 Angle : 0.533 7.796 5521 Z= 0.271 Chirality : 0.040 0.142 589 Planarity : 0.004 0.034 723 Dihedral : 5.127 54.313 563 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 2.18 % Allowed : 11.89 % Favored : 85.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.38), residues: 493 helix: 1.47 (0.42), residues: 144 sheet: 0.72 (0.54), residues: 93 loop : -0.35 (0.40), residues: 256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 575 HIS 0.003 0.001 HIS A 192 PHE 0.016 0.002 PHE A 546 TYR 0.010 0.001 TYR A 519 ARG 0.003 0.000 ARG A 523 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 49 time to evaluate : 0.464 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7562 (mm110) cc_final: 0.7188 (pt0) REVERT: A 316 LEU cc_start: 0.9223 (mt) cc_final: 0.8612 (mt) REVERT: A 459 MET cc_start: 0.8631 (ttm) cc_final: 0.8302 (mtm) REVERT: A 483 ASN cc_start: 0.7375 (t0) cc_final: 0.7082 (t0) REVERT: A 519 TYR cc_start: 0.8634 (m-80) cc_final: 0.7909 (m-80) REVERT: A 598 ARG cc_start: 0.7521 (mmm160) cc_final: 0.7036 (mtm180) outliers start: 9 outliers final: 7 residues processed: 55 average time/residue: 0.1654 time to fit residues: 11.5832 Evaluate side-chains 50 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 43 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 568 ASP Chi-restraints excluded: chain A residue 599 ASN Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 1 optimal weight: 0.4980 chunk 7 optimal weight: 0.9980 chunk 26 optimal weight: 0.0970 chunk 47 optimal weight: 0.1980 chunk 49 optimal weight: 0.0670 chunk 36 optimal weight: 0.0570 chunk 19 optimal weight: 0.9980 chunk 31 optimal weight: 0.3980 chunk 22 optimal weight: 0.0980 chunk 25 optimal weight: 0.1980 chunk 6 optimal weight: 0.4980 overall best weight: 0.1034 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 GLN A 599 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3395 r_free = 0.3395 target = 0.123065 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.112499 restraints weight = 5822.130| |-----------------------------------------------------------------------------| r_work (start): 0.3159 rms_B_bonded: 1.28 r_work: 0.3097 rms_B_bonded: 1.75 restraints_weight: 0.5000 r_work: 0.2993 rms_B_bonded: 3.16 restraints_weight: 0.2500 r_work (final): 0.2993 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8158 moved from start: 0.2900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 4065 Z= 0.177 Angle : 0.516 7.765 5521 Z= 0.261 Chirality : 0.040 0.141 589 Planarity : 0.004 0.032 723 Dihedral : 4.979 51.735 563 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 2.67 % Allowed : 13.35 % Favored : 83.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.38), residues: 493 helix: 1.46 (0.43), residues: 146 sheet: 0.78 (0.54), residues: 93 loop : -0.31 (0.40), residues: 254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.002 0.001 HIS A 192 PHE 0.013 0.001 PHE A 546 TYR 0.010 0.001 TYR A 157 ARG 0.002 0.000 ARG A 523 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 47 time to evaluate : 0.459 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7569 (mm110) cc_final: 0.7219 (pt0) REVERT: A 226 GLN cc_start: 0.7859 (mt0) cc_final: 0.7658 (mt0) REVERT: A 316 LEU cc_start: 0.9233 (mt) cc_final: 0.8602 (mt) REVERT: A 464 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8897 (mt) REVERT: A 483 ASN cc_start: 0.7373 (t0) cc_final: 0.7098 (t0) REVERT: A 519 TYR cc_start: 0.8631 (m-80) cc_final: 0.7791 (m-80) REVERT: A 598 ARG cc_start: 0.7462 (mmm160) cc_final: 0.6925 (mtm180) outliers start: 11 outliers final: 9 residues processed: 58 average time/residue: 0.1664 time to fit residues: 12.2891 Evaluate side-chains 54 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 44 time to evaluate : 0.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 568 ASP Chi-restraints excluded: chain A residue 599 ASN Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 25 optimal weight: 0.0170 chunk 1 optimal weight: 0.0570 chunk 30 optimal weight: 0.4980 chunk 46 optimal weight: 0.0980 chunk 43 optimal weight: 0.0770 chunk 23 optimal weight: 0.3980 chunk 19 optimal weight: 0.9990 chunk 45 optimal weight: 0.3980 chunk 13 optimal weight: 0.2980 chunk 11 optimal weight: 0.7980 chunk 36 optimal weight: 0.0570 overall best weight: 0.0612 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 GLN A 214 HIS A 455 GLN A 599 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.124113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3270 r_free = 0.3270 target = 0.113638 restraints weight = 5650.528| |-----------------------------------------------------------------------------| r_work (start): 0.3183 rms_B_bonded: 1.25 r_work: 0.3118 rms_B_bonded: 1.78 restraints_weight: 0.5000 r_work: 0.3015 rms_B_bonded: 3.25 restraints_weight: 0.2500 r_work (final): 0.3015 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.3033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 4065 Z= 0.148 Angle : 0.500 7.795 5521 Z= 0.251 Chirality : 0.039 0.140 589 Planarity : 0.004 0.030 723 Dihedral : 4.763 46.551 563 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.83 % Favored : 98.17 % Rotamer: Outliers : 2.91 % Allowed : 13.11 % Favored : 83.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.38), residues: 493 helix: 1.55 (0.43), residues: 146 sheet: 0.79 (0.55), residues: 93 loop : -0.34 (0.40), residues: 254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP A 119 HIS 0.002 0.001 HIS A 192 PHE 0.012 0.001 PHE A 546 TYR 0.009 0.001 TYR A 157 ARG 0.003 0.000 ARG A 598 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 48 time to evaluate : 0.448 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7609 (mm110) cc_final: 0.7326 (pt0) REVERT: A 226 GLN cc_start: 0.7743 (mt0) cc_final: 0.7533 (mt0) REVERT: A 464 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8965 (mt) REVERT: A 483 ASN cc_start: 0.7334 (t0) cc_final: 0.7033 (t0) REVERT: A 519 TYR cc_start: 0.8569 (m-80) cc_final: 0.7775 (m-80) REVERT: A 556 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.8105 (mp0) REVERT: A 598 ARG cc_start: 0.7461 (mmm160) cc_final: 0.6913 (mtm180) outliers start: 12 outliers final: 7 residues processed: 59 average time/residue: 0.1572 time to fit residues: 12.0428 Evaluate side-chains 55 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 46 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 556 GLU Chi-restraints excluded: chain A residue 599 ASN Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 11 optimal weight: 0.6980 chunk 24 optimal weight: 0.0870 chunk 48 optimal weight: 0.1980 chunk 40 optimal weight: 0.7980 chunk 15 optimal weight: 0.3980 chunk 46 optimal weight: 0.0980 chunk 25 optimal weight: 0.0980 chunk 28 optimal weight: 0.8980 chunk 30 optimal weight: 0.2980 chunk 9 optimal weight: 0.0070 chunk 17 optimal weight: 0.1980 overall best weight: 0.0976 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.123433 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3261 r_free = 0.3261 target = 0.112870 restraints weight = 5688.333| |-----------------------------------------------------------------------------| r_work (start): 0.3258 rms_B_bonded: 1.27 r_work: 0.3195 rms_B_bonded: 1.78 restraints_weight: 0.5000 r_work: 0.3093 rms_B_bonded: 3.20 restraints_weight: 0.2500 r_work (final): 0.3093 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8161 moved from start: 0.3143 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 4065 Z= 0.164 Angle : 0.508 7.926 5521 Z= 0.253 Chirality : 0.039 0.142 589 Planarity : 0.004 0.029 723 Dihedral : 4.638 41.938 563 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 2.43 % Allowed : 13.83 % Favored : 83.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.38), residues: 493 helix: 1.52 (0.43), residues: 146 sheet: 0.87 (0.55), residues: 93 loop : -0.35 (0.40), residues: 254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.002 0.001 HIS A 192 PHE 0.010 0.001 PHE A 546 TYR 0.009 0.001 TYR A 519 ARG 0.003 0.000 ARG A 523 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 48 time to evaluate : 0.475 Fit side-chains revert: symmetry clash REVERT: A 173 GLN cc_start: 0.7548 (mm110) cc_final: 0.7283 (pt0) REVERT: A 440 ARG cc_start: 0.7764 (mtm110) cc_final: 0.7187 (mtp180) REVERT: A 464 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8967 (mt) REVERT: A 483 ASN cc_start: 0.7232 (t0) cc_final: 0.6956 (t0) REVERT: A 519 TYR cc_start: 0.8572 (m-80) cc_final: 0.7759 (m-80) REVERT: A 556 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.8077 (mp0) REVERT: A 598 ARG cc_start: 0.7491 (mmm160) cc_final: 0.6884 (mtm180) outliers start: 10 outliers final: 8 residues processed: 57 average time/residue: 0.1784 time to fit residues: 12.9200 Evaluate side-chains 56 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 46 time to evaluate : 0.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 533 HIS Chi-restraints excluded: chain A residue 556 GLU Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 7 optimal weight: 0.5980 chunk 9 optimal weight: 0.0970 chunk 17 optimal weight: 0.9980 chunk 3 optimal weight: 0.1980 chunk 13 optimal weight: 0.1980 chunk 47 optimal weight: 0.0980 chunk 28 optimal weight: 0.9980 chunk 16 optimal weight: 0.8980 chunk 26 optimal weight: 0.0970 chunk 2 optimal weight: 0.3980 chunk 49 optimal weight: 0.3980 overall best weight: 0.1376 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 226 GLN A 599 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.121075 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3225 r_free = 0.3225 target = 0.110346 restraints weight = 5691.502| |-----------------------------------------------------------------------------| r_work (start): 0.3225 rms_B_bonded: 1.26 r_work: 0.3162 rms_B_bonded: 1.76 restraints_weight: 0.5000 r_work: 0.3060 rms_B_bonded: 3.17 restraints_weight: 0.2500 r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.3324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 4065 Z= 0.195 Angle : 0.520 8.244 5521 Z= 0.259 Chirality : 0.040 0.154 589 Planarity : 0.004 0.027 723 Dihedral : 4.470 32.405 563 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 2.67 % Allowed : 13.83 % Favored : 83.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.39), residues: 493 helix: 1.41 (0.42), residues: 146 sheet: 0.77 (0.54), residues: 100 loop : -0.37 (0.41), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.002 0.001 HIS A 471 PHE 0.011 0.001 PHE A 268 TYR 0.011 0.001 TYR A 519 ARG 0.004 0.000 ARG A 523 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 50 time to evaluate : 0.444 Fit side-chains revert: symmetry clash REVERT: A 179 HIS cc_start: 0.6266 (p-80) cc_final: 0.6003 (p90) REVERT: A 226 GLN cc_start: 0.7752 (mt0) cc_final: 0.7443 (mt0) REVERT: A 440 ARG cc_start: 0.7784 (mtm110) cc_final: 0.7147 (mmm-85) REVERT: A 464 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8953 (mt) REVERT: A 483 ASN cc_start: 0.7289 (t0) cc_final: 0.7020 (t0) REVERT: A 519 TYR cc_start: 0.8674 (m-80) cc_final: 0.7822 (m-80) REVERT: A 556 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.8180 (mp0) REVERT: A 598 ARG cc_start: 0.7632 (mmm160) cc_final: 0.7156 (mtm180) outliers start: 11 outliers final: 8 residues processed: 59 average time/residue: 0.2072 time to fit residues: 14.9534 Evaluate side-chains 59 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 49 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 533 HIS Chi-restraints excluded: chain A residue 556 GLU Chi-restraints excluded: chain A residue 599 ASN Chi-restraints excluded: chain M residue 3 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 42 optimal weight: 0.9990 chunk 4 optimal weight: 0.7980 chunk 24 optimal weight: 0.0770 chunk 30 optimal weight: 0.7980 chunk 33 optimal weight: 0.7980 chunk 21 optimal weight: 0.3980 chunk 8 optimal weight: 0.0980 chunk 15 optimal weight: 0.9980 chunk 48 optimal weight: 0.7980 chunk 27 optimal weight: 0.0980 chunk 14 optimal weight: 0.2980 overall best weight: 0.1938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.120027 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.109301 restraints weight = 5836.249| |-----------------------------------------------------------------------------| r_work (start): 0.3214 rms_B_bonded: 1.26 r_work: 0.3148 rms_B_bonded: 1.78 restraints_weight: 0.5000 r_work: 0.3046 rms_B_bonded: 3.21 restraints_weight: 0.2500 r_work (final): 0.3046 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.3456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 4065 Z= 0.247 Angle : 0.538 8.396 5521 Z= 0.269 Chirality : 0.041 0.148 589 Planarity : 0.004 0.026 723 Dihedral : 4.494 31.069 563 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.67 % Allowed : 14.81 % Favored : 82.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.38), residues: 493 helix: 1.28 (0.42), residues: 146 sheet: 0.75 (0.53), residues: 100 loop : -0.40 (0.41), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.003 0.001 HIS A 471 PHE 0.013 0.002 PHE A 245 TYR 0.012 0.001 TYR A 519 ARG 0.005 0.000 ARG A 590 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 59 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 48 time to evaluate : 0.473 Fit side-chains REVERT: A 440 ARG cc_start: 0.7811 (mtm110) cc_final: 0.7267 (mtp180) REVERT: A 464 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8965 (mt) REVERT: A 483 ASN cc_start: 0.7332 (t0) cc_final: 0.7062 (t0) REVERT: A 519 TYR cc_start: 0.8700 (m-80) cc_final: 0.7851 (m-80) REVERT: A 556 GLU cc_start: 0.8405 (OUTLIER) cc_final: 0.8191 (mp0) REVERT: A 598 ARG cc_start: 0.7660 (mmm160) cc_final: 0.7094 (mtm180) outliers start: 11 outliers final: 7 residues processed: 57 average time/residue: 0.2028 time to fit residues: 14.1652 Evaluate side-chains 57 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 48 time to evaluate : 0.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 533 HIS Chi-restraints excluded: chain A residue 556 GLU Chi-restraints excluded: chain A residue 599 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 45 optimal weight: 0.4980 chunk 1 optimal weight: 0.1980 chunk 17 optimal weight: 0.9990 chunk 31 optimal weight: 0.2980 chunk 28 optimal weight: 0.1980 chunk 35 optimal weight: 0.6980 chunk 9 optimal weight: 0.5980 chunk 2 optimal weight: 0.1980 chunk 46 optimal weight: 0.1980 chunk 36 optimal weight: 0.0870 chunk 11 optimal weight: 0.9980 overall best weight: 0.1758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 599 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.119622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3207 r_free = 0.3207 target = 0.108830 restraints weight = 5760.878| |-----------------------------------------------------------------------------| r_work (start): 0.3206 rms_B_bonded: 1.27 r_work: 0.3139 rms_B_bonded: 1.79 restraints_weight: 0.5000 r_work: 0.3035 rms_B_bonded: 3.23 restraints_weight: 0.2500 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.3596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 4065 Z= 0.230 Angle : 0.553 8.431 5521 Z= 0.275 Chirality : 0.041 0.152 589 Planarity : 0.004 0.034 723 Dihedral : 4.331 17.845 560 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.84 % Favored : 97.16 % Rotamer: Outliers : 2.43 % Allowed : 14.32 % Favored : 83.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.38), residues: 493 helix: 1.23 (0.42), residues: 146 sheet: 0.88 (0.54), residues: 100 loop : -0.38 (0.41), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 119 HIS 0.002 0.001 HIS A 471 PHE 0.012 0.002 PHE A 268 TYR 0.012 0.001 TYR A 519 ARG 0.014 0.001 ARG A 590 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 986 Ramachandran restraints generated. 493 Oldfield, 0 Emsley, 493 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 48 time to evaluate : 0.455 Fit side-chains REVERT: A 179 HIS cc_start: 0.6361 (p-80) cc_final: 0.6126 (p90) REVERT: A 440 ARG cc_start: 0.7795 (mtm110) cc_final: 0.7318 (mtp180) REVERT: A 464 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8973 (mt) REVERT: A 483 ASN cc_start: 0.7360 (t0) cc_final: 0.7041 (t0) REVERT: A 519 TYR cc_start: 0.8676 (m-80) cc_final: 0.7884 (m-80) REVERT: A 556 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.8197 (mp0) REVERT: A 593 MET cc_start: 0.9224 (tpp) cc_final: 0.8672 (tpp) REVERT: A 598 ARG cc_start: 0.7716 (mmm160) cc_final: 0.7217 (mtm180) outliers start: 10 outliers final: 8 residues processed: 55 average time/residue: 0.2091 time to fit residues: 13.9883 Evaluate side-chains 58 residues out of total 444 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 48 time to evaluate : 0.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 173 GLN Chi-restraints excluded: chain A residue 181 THR Chi-restraints excluded: chain A residue 206 ASP Chi-restraints excluded: chain A residue 231 THR Chi-restraints excluded: chain A residue 464 LEU Chi-restraints excluded: chain A residue 466 SER Chi-restraints excluded: chain A residue 533 HIS Chi-restraints excluded: chain A residue 556 GLU Chi-restraints excluded: chain A residue 599 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 50 random chunks: chunk 11 optimal weight: 0.6980 chunk 31 optimal weight: 0.2980 chunk 13 optimal weight: 0.3980 chunk 4 optimal weight: 0.0010 chunk 41 optimal weight: 0.9980 chunk 45 optimal weight: 0.0970 chunk 19 optimal weight: 0.9990 chunk 33 optimal weight: 0.0970 chunk 20 optimal weight: 0.2980 chunk 40 optimal weight: 0.6980 chunk 15 optimal weight: 0.3980 overall best weight: 0.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3354 r_free = 0.3354 target = 0.119633 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.109057 restraints weight = 5718.191| |-----------------------------------------------------------------------------| r_work (start): 0.3211 rms_B_bonded: 1.24 r_work: 0.3146 rms_B_bonded: 1.75 restraints_weight: 0.5000 r_work: 0.3042 rms_B_bonded: 3.18 restraints_weight: 0.2500 r_work (final): 0.3042 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.3633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 4065 Z= 0.221 Angle : 0.555 8.428 5521 Z= 0.277 Chirality : 0.040 0.146 589 Planarity : 0.004 0.050 723 Dihedral : 4.328 17.173 560 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.43 % Allowed : 14.81 % Favored : 82.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.38), residues: 493 helix: 1.31 (0.42), residues: 146 sheet: 0.89 (0.54), residues: 100 loop : -0.37 (0.41), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 57 HIS 0.002 0.001 HIS A 471 PHE 0.031 0.002 PHE A 546 TYR 0.012 0.001 TYR A 519 ARG 0.014 0.000 ARG A 590 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2503.42 seconds wall clock time: 45 minutes 28.34 seconds (2728.34 seconds total)