Starting phenix.real_space_refine on Fri Jul 19 13:53:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.74 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7utn_26782/07_2024/7utn_26782.cif" } resolution = 2.74 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= 0.026 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 228 5.49 5 S 21 5.16 5 C 4183 2.51 5 N 1470 2.21 5 O 2101 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D ARG 19": "NH1" <-> "NH2" Residue "D GLU 29": "OE1" <-> "OE2" Residue "D GLU 47": "OE1" <-> "OE2" Residue "D GLU 50": "OE1" <-> "OE2" Residue "D GLU 51": "OE1" <-> "OE2" Residue "D GLU 125": "OE1" <-> "OE2" Residue "D GLU 192": "OE1" <-> "OE2" Residue "D TYR 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 410": "OE1" <-> "OE2" Residue "D GLU 411": "OE1" <-> "OE2" Residue "D GLU 459": "OE1" <-> "OE2" Residue "D GLU 473": "OE1" <-> "OE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 8003 Number of models: 1 Model: "" Number of chains: 4 Chain: "D" Number of atoms: 3174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 397, 3174 Classifications: {'peptide': 397} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 378} Chain breaks: 1 Chain: "C" Number of atoms: 3937 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 3937 Classifications: {'RNA': 184} Modifications used: {'rna2p_pur': 14, 'rna2p_pyr': 12, 'rna3p_pur': 90, 'rna3p_pyr': 68} Link IDs: {'rna2p': 25, 'rna3p': 158} Chain breaks: 2 Chain: "A" Number of atoms: 579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 579 Classifications: {'DNA': 29} Link IDs: {'rna3p': 28} Chain: "B" Number of atoms: 313 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 313 Classifications: {'DNA': 15} Link IDs: {'rna3p': 14} Time building chain proxies: 5.61, per 1000 atoms: 0.70 Number of scatterers: 8003 At special positions: 0 Unit cell: (90.95, 105.93, 131.61, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 21 16.00 P 228 15.00 O 2101 8.00 N 1470 7.00 C 4183 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.58 Conformation dependent library (CDL) restraints added in 643.0 milliseconds 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 744 Finding SS restraints... Secondary structure from input PDB file: 9 helices and 6 sheets defined 30.0% alpha, 20.4% beta 76 base pairs and 137 stacking pairs defined. Time for finding SS restraints: 3.77 Creating SS restraints... Processing helix chain 'D' and resid 21 through 29 Processing helix chain 'D' and resid 88 through 109 removed outlier: 4.313A pdb=" N LYS D 92 " --> pdb=" O LYS D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 121 Processing helix chain 'D' and resid 163 through 184 removed outlier: 3.662A pdb=" N ILE D 183 " --> pdb=" O LYS D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 314 Proline residue: D 304 - end of helix Processing helix chain 'D' and resid 323 through 334 Processing helix chain 'D' and resid 340 through 348 removed outlier: 4.588A pdb=" N TYR D 344 " --> pdb=" O TYR D 340 " (cutoff:3.500A) Processing helix chain 'D' and resid 408 through 416 Processing helix chain 'D' and resid 417 through 422 Processing sheet with id=AA1, first strand: chain 'D' and resid 5 through 7 removed outlier: 6.264A pdb=" N TYR D 5 " --> pdb=" O ILE D 42 " (cutoff:3.500A) removed outlier: 7.458A pdb=" N LEU D 44 " --> pdb=" O TYR D 5 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ILE D 7 " --> pdb=" O LEU D 44 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N THR D 41 " --> pdb=" O VAL D 35 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 318 through 322 removed outlier: 6.231A pdb=" N VAL D 189 " --> pdb=" O CYS D 319 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N THR D 321 " --> pdb=" O VAL D 189 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N LEU D 191 " --> pdb=" O THR D 321 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LEU D 57 " --> pdb=" O VAL D 190 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N GLU D 192 " --> pdb=" O LEU D 57 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N ILE D 59 " --> pdb=" O GLU D 192 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE D 79 " --> pdb=" O VAL D 70 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN D 369 " --> pdb=" O GLU D 84 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N MET D 366 " --> pdb=" O TYR D 494 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 128 through 131 Processing sheet with id=AA4, first strand: chain 'D' and resid 378 through 380 removed outlier: 6.559A pdb=" N GLN D 432 " --> pdb=" O HIS D 379 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 392 through 395 removed outlier: 6.610A pdb=" N TYR D 387 " --> pdb=" O VAL D 394 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 476 through 478 removed outlier: 4.836A pdb=" N VAL D 466 " --> pdb=" O GLY D 460 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N GLY D 460 " --> pdb=" O VAL D 466 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N TYR D 468 " --> pdb=" O SER D 458 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N SER D 458 " --> pdb=" O TYR D 468 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL D 470 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N ILE D 444 " --> pdb=" O LEU D 485 " (cutoff:3.500A) 118 hydrogen bonds defined for protein. 330 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 196 hydrogen bonds 364 hydrogen bond angles 0 basepair planarities 76 basepair parallelities 137 stacking parallelities Total time for adding SS restraints: 3.57 Time building geometry restraints manager: 4.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1144 1.33 - 1.45: 3372 1.45 - 1.56: 3635 1.56 - 1.68: 451 1.68 - 1.80: 33 Bond restraints: 8635 Sorted by residual: bond pdb=" O3' U C 205 " pdb=" P U C 206 " ideal model delta sigma weight residual 1.607 1.572 0.035 1.50e-02 4.44e+03 5.50e+00 bond pdb=" N ASN D 65 " pdb=" CA ASN D 65 " ideal model delta sigma weight residual 1.466 1.443 0.023 1.36e-02 5.41e+03 2.93e+00 bond pdb=" CA ARG D 151 " pdb=" CB ARG D 151 " ideal model delta sigma weight residual 1.527 1.497 0.030 1.75e-02 3.27e+03 2.93e+00 bond pdb=" SD MET D 68 " pdb=" CE MET D 68 " ideal model delta sigma weight residual 1.791 1.748 0.043 2.50e-02 1.60e+03 2.92e+00 bond pdb=" N ARG D 330 " pdb=" CA ARG D 330 " ideal model delta sigma weight residual 1.459 1.441 0.018 1.17e-02 7.31e+03 2.43e+00 ... (remaining 8630 not shown) Histogram of bond angle deviations from ideal: 96.49 - 104.00: 837 104.00 - 111.50: 4587 111.50 - 119.01: 2929 119.01 - 126.51: 3708 126.51 - 134.02: 675 Bond angle restraints: 12736 Sorted by residual: angle pdb=" C4' U C 206 " pdb=" C3' U C 206 " pdb=" O3' U C 206 " ideal model delta sigma weight residual 109.40 117.98 -8.58 1.50e+00 4.44e-01 3.27e+01 angle pdb=" C3' A C 128 " pdb=" C2' A C 128 " pdb=" C1' A C 128 " ideal model delta sigma weight residual 101.50 105.10 -3.60 1.00e+00 1.00e+00 1.30e+01 angle pdb=" C4' A C 128 " pdb=" C3' A C 128 " pdb=" O3' A C 128 " ideal model delta sigma weight residual 109.40 114.76 -5.36 1.50e+00 4.44e-01 1.27e+01 angle pdb=" C3' A C 78 " pdb=" C2' A C 78 " pdb=" C1' A C 78 " ideal model delta sigma weight residual 101.30 104.71 -3.41 1.00e+00 1.00e+00 1.16e+01 angle pdb=" C2' A C 78 " pdb=" C1' A C 78 " pdb=" N9 A C 78 " ideal model delta sigma weight residual 112.00 106.96 5.04 1.50e+00 4.44e-01 1.13e+01 ... (remaining 12731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.57: 4683 35.57 - 71.15: 533 71.15 - 106.72: 52 106.72 - 142.29: 4 142.29 - 177.87: 10 Dihedral angle restraints: 5282 sinusoidal: 4127 harmonic: 1155 Sorted by residual: dihedral pdb=" O4' C C 60 " pdb=" C1' C C 60 " pdb=" N1 C C 60 " pdb=" C2 C C 60 " ideal model delta sinusoidal sigma weight residual 200.00 36.86 163.14 1 1.50e+01 4.44e-03 8.35e+01 dihedral pdb=" O4' U C 204 " pdb=" C1' U C 204 " pdb=" N1 U C 204 " pdb=" C2 U C 204 " ideal model delta sinusoidal sigma weight residual 200.00 46.30 153.70 1 1.50e+01 4.44e-03 8.09e+01 dihedral pdb=" O4' U C 180 " pdb=" C1' U C 180 " pdb=" N1 U C 180 " pdb=" C2 U C 180 " ideal model delta sinusoidal sigma weight residual -160.00 -28.49 -131.51 1 1.50e+01 4.44e-03 7.09e+01 ... (remaining 5279 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 1455 0.072 - 0.144: 101 0.144 - 0.216: 7 0.216 - 0.288: 3 0.288 - 0.361: 1 Chirality restraints: 1567 Sorted by residual: chirality pdb=" C3' A C 128 " pdb=" C4' A C 128 " pdb=" O3' A C 128 " pdb=" C2' A C 128 " both_signs ideal model delta sigma weight residual False -2.74 -2.38 -0.36 2.00e-01 2.50e+01 3.25e+00 chirality pdb=" C2' A C 78 " pdb=" C3' A C 78 " pdb=" O2' A C 78 " pdb=" C1' A C 78 " both_signs ideal model delta sigma weight residual False -2.75 -2.48 -0.28 2.00e-01 2.50e+01 1.92e+00 chirality pdb=" C1' G C 121 " pdb=" O4' G C 121 " pdb=" C2' G C 121 " pdb=" N9 G C 121 " both_signs ideal model delta sigma weight residual False 2.46 2.22 0.23 2.00e-01 2.50e+01 1.38e+00 ... (remaining 1564 not shown) Planarity restraints: 787 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A C 78 " -0.042 2.00e-02 2.50e+03 2.12e-02 1.24e+01 pdb=" N9 A C 78 " 0.055 2.00e-02 2.50e+03 pdb=" C8 A C 78 " -0.002 2.00e-02 2.50e+03 pdb=" N7 A C 78 " -0.005 2.00e-02 2.50e+03 pdb=" C5 A C 78 " -0.004 2.00e-02 2.50e+03 pdb=" C6 A C 78 " -0.005 2.00e-02 2.50e+03 pdb=" N6 A C 78 " -0.007 2.00e-02 2.50e+03 pdb=" N1 A C 78 " -0.002 2.00e-02 2.50e+03 pdb=" C2 A C 78 " 0.002 2.00e-02 2.50e+03 pdb=" N3 A C 78 " 0.004 2.00e-02 2.50e+03 pdb=" C4 A C 78 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G C 91 " -0.034 2.00e-02 2.50e+03 1.45e-02 6.27e+00 pdb=" N9 G C 91 " 0.034 2.00e-02 2.50e+03 pdb=" C8 G C 91 " 0.004 2.00e-02 2.50e+03 pdb=" N7 G C 91 " -0.001 2.00e-02 2.50e+03 pdb=" C5 G C 91 " 0.001 2.00e-02 2.50e+03 pdb=" C6 G C 91 " -0.003 2.00e-02 2.50e+03 pdb=" O6 G C 91 " -0.010 2.00e-02 2.50e+03 pdb=" N1 G C 91 " -0.003 2.00e-02 2.50e+03 pdb=" C2 G C 91 " 0.001 2.00e-02 2.50e+03 pdb=" N2 G C 91 " 0.001 2.00e-02 2.50e+03 pdb=" N3 G C 91 " 0.006 2.00e-02 2.50e+03 pdb=" C4 G C 91 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR D 163 " -0.037 5.00e-02 4.00e+02 5.61e-02 5.04e+00 pdb=" N PRO D 164 " 0.097 5.00e-02 4.00e+02 pdb=" CA PRO D 164 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO D 164 " -0.031 5.00e-02 4.00e+02 ... (remaining 784 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 226 2.64 - 3.21: 6504 3.21 - 3.77: 15156 3.77 - 4.34: 20706 4.34 - 4.90: 28300 Nonbonded interactions: 70892 Sorted by model distance: nonbonded pdb=" O2' A C 78 " pdb=" O4' G C 79 " model vdw 2.080 2.440 nonbonded pdb=" O4 U C 30 " pdb=" N6 A C 46 " model vdw 2.215 2.520 nonbonded pdb=" NH1 ARG D 115 " pdb=" OP2 C C 58 " model vdw 2.223 2.520 nonbonded pdb=" OH TYR D 46 " pdb=" OP1 U C 206 " model vdw 2.258 2.440 nonbonded pdb=" OD1 ASN D 487 " pdb=" N ASN D 488 " model vdw 2.321 2.520 ... (remaining 70887 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: 1.430 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.350 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 30.080 Find NCS groups from input model: 0.070 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.890 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 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 : 0.007 0.043 8635 Z= 0.407 Angle : 0.679 8.584 12736 Z= 0.394 Chirality : 0.041 0.361 1567 Planarity : 0.004 0.056 787 Dihedral : 23.532 177.868 4538 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.01 (0.40), residues: 393 helix: 1.09 (0.47), residues: 117 sheet: -0.44 (0.62), residues: 63 loop : -0.40 (0.39), residues: 213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.010 0.002 PHE D 453 TYR 0.010 0.001 TYR D 5 ARG 0.007 0.001 ARG D 486 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 30 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 30 time to evaluate : 0.527 Fit side-chains REVERT: D 102 MET cc_start: 0.8634 (mmt) cc_final: 0.8320 (mmt) outliers start: 0 outliers final: 0 residues processed: 30 average time/residue: 1.6742 time to fit residues: 52.8165 Evaluate side-chains 22 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 22 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 50 optimal weight: 2.9990 chunk 45 optimal weight: 4.9990 chunk 25 optimal weight: 4.9990 chunk 15 optimal weight: 3.9990 chunk 30 optimal weight: 0.8980 chunk 24 optimal weight: 1.9990 chunk 47 optimal weight: 2.9990 chunk 18 optimal weight: 0.3980 chunk 28 optimal weight: 2.9990 chunk 35 optimal weight: 1.9990 chunk 54 optimal weight: 3.9990 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.0638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 8635 Z= 0.290 Angle : 0.606 6.912 12736 Z= 0.330 Chirality : 0.038 0.325 1567 Planarity : 0.005 0.057 787 Dihedral : 24.410 176.984 3725 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 0.58 % Allowed : 4.94 % Favored : 94.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.41 (0.40), residues: 393 helix: 1.70 (0.47), residues: 118 sheet: -0.16 (0.60), residues: 74 loop : -0.37 (0.40), residues: 201 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.008 0.001 PHE D 453 TYR 0.014 0.001 TYR D 327 ARG 0.005 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 27 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 25 time to evaluate : 0.572 Fit side-chains REVERT: D 102 MET cc_start: 0.8665 (mmt) cc_final: 0.8358 (mmt) outliers start: 2 outliers final: 2 residues processed: 25 average time/residue: 1.5678 time to fit residues: 41.6205 Evaluate side-chains 23 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 21 time to evaluate : 0.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 30 optimal weight: 3.9990 chunk 16 optimal weight: 3.9990 chunk 45 optimal weight: 5.9990 chunk 37 optimal weight: 3.9990 chunk 15 optimal weight: 3.9990 chunk 54 optimal weight: 4.9990 chunk 58 optimal weight: 2.9990 chunk 48 optimal weight: 3.9990 chunk 18 optimal weight: 0.9990 chunk 43 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8678 moved from start: 0.0764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.077 8635 Z= 0.490 Angle : 0.684 7.091 12736 Z= 0.369 Chirality : 0.043 0.387 1567 Planarity : 0.005 0.061 787 Dihedral : 24.443 177.156 3725 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.87 % Allowed : 6.10 % Favored : 93.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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 (0.41), residues: 393 helix: 1.63 (0.46), residues: 119 sheet: -0.22 (0.60), residues: 75 loop : -0.34 (0.41), residues: 199 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 161 HIS 0.004 0.001 HIS D 104 PHE 0.010 0.002 PHE D 453 TYR 0.021 0.002 TYR D 327 ARG 0.004 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 26 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 23 time to evaluate : 0.463 Fit side-chains REVERT: D 102 MET cc_start: 0.8715 (mmt) cc_final: 0.8385 (mmt) outliers start: 3 outliers final: 3 residues processed: 24 average time/residue: 1.9217 time to fit residues: 48.3792 Evaluate side-chains 24 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 21 time to evaluate : 0.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 36 GLU Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 41 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 6 optimal weight: 0.7980 chunk 26 optimal weight: 0.9980 chunk 36 optimal weight: 0.9990 chunk 54 optimal weight: 3.9990 chunk 57 optimal weight: 3.9990 chunk 51 optimal weight: 3.9990 chunk 15 optimal weight: 2.9990 chunk 48 optimal weight: 2.9990 chunk 32 optimal weight: 0.6980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.1088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 8635 Z= 0.195 Angle : 0.562 7.168 12736 Z= 0.304 Chirality : 0.035 0.255 1567 Planarity : 0.004 0.057 787 Dihedral : 24.251 177.001 3725 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.87 % Allowed : 6.98 % Favored : 92.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.72 (0.41), residues: 393 helix: 2.01 (0.46), residues: 119 sheet: 0.07 (0.63), residues: 70 loop : -0.25 (0.40), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 161 HIS 0.002 0.001 HIS D 22 PHE 0.007 0.001 PHE D 453 TYR 0.009 0.001 TYR D 484 ARG 0.005 0.000 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 30 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 27 time to evaluate : 0.526 Fit side-chains REVERT: D 102 MET cc_start: 0.8695 (mmt) cc_final: 0.8423 (mmt) outliers start: 3 outliers final: 2 residues processed: 28 average time/residue: 1.6003 time to fit residues: 47.2765 Evaluate side-chains 24 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 22 time to evaluate : 0.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 0 optimal weight: 4.9990 chunk 43 optimal weight: 3.9990 chunk 23 optimal weight: 5.9990 chunk 49 optimal weight: 3.9990 chunk 40 optimal weight: 3.9990 chunk 29 optimal weight: 3.9990 chunk 52 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 19 optimal weight: 2.9990 chunk 11 optimal weight: 0.9990 chunk 34 optimal weight: 0.9980 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.0953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.072 8635 Z= 0.435 Angle : 0.649 7.334 12736 Z= 0.351 Chirality : 0.041 0.357 1567 Planarity : 0.005 0.058 787 Dihedral : 24.330 176.984 3725 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 1.16 % Allowed : 8.43 % Favored : 90.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.59 (0.41), residues: 393 helix: 1.89 (0.47), residues: 119 sheet: -0.11 (0.62), residues: 72 loop : -0.28 (0.40), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.008 0.001 PHE D 453 TYR 0.011 0.001 TYR D 5 ARG 0.005 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 28 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 24 time to evaluate : 0.538 Fit side-chains outliers start: 4 outliers final: 3 residues processed: 26 average time/residue: 1.6559 time to fit residues: 45.4712 Evaluate side-chains 25 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 22 time to evaluate : 0.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 36 GLU Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 14 optimal weight: 0.9980 chunk 58 optimal weight: 2.9990 chunk 48 optimal weight: 3.9990 chunk 26 optimal weight: 1.9990 chunk 4 optimal weight: 0.0980 chunk 19 optimal weight: 3.9990 chunk 30 optimal weight: 0.7980 chunk 55 optimal weight: 10.0000 chunk 6 optimal weight: 0.9980 chunk 33 optimal weight: 1.9990 chunk 42 optimal weight: 3.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8616 moved from start: 0.1095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 8635 Z= 0.198 Angle : 0.581 7.925 12736 Z= 0.315 Chirality : 0.035 0.294 1567 Planarity : 0.004 0.054 787 Dihedral : 24.329 176.935 3725 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.78 % Favored : 98.22 % Rotamer: Outliers : 1.74 % Allowed : 7.56 % Favored : 90.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.80 (0.41), residues: 393 helix: 2.11 (0.47), residues: 119 sheet: 0.15 (0.65), residues: 70 loop : -0.24 (0.40), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 161 HIS 0.002 0.001 HIS D 104 PHE 0.007 0.001 PHE D 453 TYR 0.009 0.001 TYR D 484 ARG 0.006 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 33 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 27 time to evaluate : 0.533 Fit side-chains outliers start: 6 outliers final: 3 residues processed: 30 average time/residue: 1.5576 time to fit residues: 49.4839 Evaluate side-chains 27 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 24 time to evaluate : 0.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 36 GLU Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 32 optimal weight: 0.0370 chunk 48 optimal weight: 3.9990 chunk 57 optimal weight: 4.9990 chunk 36 optimal weight: 3.9990 chunk 35 optimal weight: 2.9990 chunk 26 optimal weight: 3.9990 chunk 23 optimal weight: 4.9990 chunk 34 optimal weight: 0.0470 chunk 17 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 39 optimal weight: 6.9990 overall best weight: 1.6162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8633 moved from start: 0.1128 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 8635 Z= 0.285 Angle : 0.594 7.366 12736 Z= 0.324 Chirality : 0.037 0.336 1567 Planarity : 0.004 0.056 787 Dihedral : 24.240 176.963 3725 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.87 % Allowed : 7.85 % Favored : 91.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.84 (0.41), residues: 393 helix: 2.12 (0.46), residues: 119 sheet: 0.16 (0.65), residues: 70 loop : -0.20 (0.40), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.007 0.001 PHE D 453 TYR 0.012 0.001 TYR D 327 ARG 0.006 0.000 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 29 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 26 time to evaluate : 0.578 Fit side-chains outliers start: 3 outliers final: 2 residues processed: 27 average time/residue: 1.6554 time to fit residues: 47.2963 Evaluate side-chains 25 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 23 time to evaluate : 0.468 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 28 optimal weight: 5.9990 chunk 5 optimal weight: 0.3980 chunk 45 optimal weight: 5.9990 chunk 52 optimal weight: 5.9990 chunk 55 optimal weight: 10.0000 chunk 50 optimal weight: 2.9990 chunk 53 optimal weight: 3.9990 chunk 32 optimal weight: 0.3980 chunk 23 optimal weight: 4.9990 chunk 42 optimal weight: 3.9990 chunk 16 optimal weight: 3.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8657 moved from start: 0.1102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 8635 Z= 0.397 Angle : 0.642 7.491 12736 Z= 0.348 Chirality : 0.040 0.364 1567 Planarity : 0.005 0.057 787 Dihedral : 24.235 176.818 3725 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.04 % Favored : 97.96 % Rotamer: Outliers : 1.16 % Allowed : 9.01 % Favored : 89.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.69 (0.41), residues: 393 helix: 1.98 (0.47), residues: 119 sheet: -0.00 (0.64), residues: 72 loop : -0.24 (0.41), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.008 0.001 PHE D 453 TYR 0.011 0.001 TYR D 5 ARG 0.006 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 27 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 23 time to evaluate : 0.558 Fit side-chains outliers start: 4 outliers final: 3 residues processed: 24 average time/residue: 1.5699 time to fit residues: 39.9719 Evaluate side-chains 24 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 21 time to evaluate : 0.543 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 36 GLU Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 48 optimal weight: 3.9990 chunk 50 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 chunk 35 optimal weight: 0.9980 chunk 56 optimal weight: 10.0000 chunk 34 optimal weight: 0.9990 chunk 27 optimal weight: 2.9990 chunk 39 optimal weight: 5.9990 chunk 59 optimal weight: 2.9990 chunk 55 optimal weight: 10.0000 chunk 47 optimal weight: 2.9990 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 492 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.1120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.063 8635 Z= 0.374 Angle : 0.637 7.719 12736 Z= 0.346 Chirality : 0.039 0.358 1567 Planarity : 0.005 0.057 787 Dihedral : 24.228 176.775 3725 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 1.45 % Allowed : 9.01 % Favored : 89.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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 (0.41), residues: 393 helix: 1.89 (0.47), residues: 119 sheet: -0.06 (0.64), residues: 72 loop : -0.23 (0.41), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 161 HIS 0.003 0.001 HIS D 104 PHE 0.008 0.001 PHE D 453 TYR 0.016 0.001 TYR D 327 ARG 0.007 0.001 ARG D 363 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 26 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 21 time to evaluate : 0.520 Fit side-chains outliers start: 5 outliers final: 3 residues processed: 23 average time/residue: 1.5685 time to fit residues: 38.2743 Evaluate side-chains 24 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 21 time to evaluate : 0.524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 351 LEU Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 4 optimal weight: 1.9990 chunk 36 optimal weight: 3.9990 chunk 29 optimal weight: 0.7980 chunk 37 optimal weight: 0.8980 chunk 50 optimal weight: 3.9990 chunk 14 optimal weight: 2.9990 chunk 43 optimal weight: 3.9990 chunk 7 optimal weight: 0.7980 chunk 13 optimal weight: 0.9990 chunk 47 optimal weight: 2.9990 chunk 19 optimal weight: 3.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 492 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8623 moved from start: 0.1218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 8635 Z= 0.205 Angle : 0.587 7.822 12736 Z= 0.319 Chirality : 0.035 0.306 1567 Planarity : 0.004 0.057 787 Dihedral : 24.269 176.847 3725 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.87 % Allowed : 10.47 % Favored : 88.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.80 (0.42), residues: 393 helix: 2.04 (0.47), residues: 119 sheet: 0.15 (0.66), residues: 70 loop : -0.19 (0.41), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 161 HIS 0.002 0.001 HIS D 379 PHE 0.007 0.001 PHE D 453 TYR 0.011 0.001 TYR D 484 ARG 0.007 0.000 ARG D 363 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 786 Ramachandran restraints generated. 393 Oldfield, 0 Emsley, 393 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 25 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 22 time to evaluate : 0.530 Fit side-chains outliers start: 3 outliers final: 3 residues processed: 23 average time/residue: 1.5360 time to fit residues: 37.6008 Evaluate side-chains 23 residues out of total 344 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 20 time to evaluate : 0.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 68 MET Chi-restraints excluded: chain D residue 351 LEU Chi-restraints excluded: chain D residue 361 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 60 random chunks: chunk 48 optimal weight: 3.9990 chunk 6 optimal weight: 4.9990 chunk 8 optimal weight: 0.8980 chunk 41 optimal weight: 4.9990 chunk 2 optimal weight: 0.8980 chunk 34 optimal weight: 2.9990 chunk 54 optimal weight: 3.9990 chunk 32 optimal weight: 0.5980 chunk 40 optimal weight: 3.9990 chunk 1 optimal weight: 0.6980 chunk 38 optimal weight: 0.9980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 87 ASN ** 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 = 0.3339 r_free = 0.3339 target = 0.086444 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2872 r_free = 0.2872 target = 0.061427 restraints weight = 16723.577| |-----------------------------------------------------------------------------| r_work (start): 0.2848 rms_B_bonded: 1.42 r_work: 0.2731 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.2626 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2626 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 8635 Z= 0.177 Angle : 0.541 7.199 12736 Z= 0.296 Chirality : 0.033 0.248 1567 Planarity : 0.004 0.056 787 Dihedral : 24.045 176.858 3725 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.02 % Favored : 98.98 % Rotamer: Outliers : 0.87 % Allowed : 10.47 % Favored : 88.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.56 % 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: 0.90 (0.42), residues: 393 helix: 2.14 (0.46), residues: 121 sheet: 0.44 (0.73), residues: 61 loop : -0.24 (0.40), residues: 211 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP D 478 HIS 0.002 0.001 HIS D 104 PHE 0.007 0.001 PHE D 453 TYR 0.010 0.001 TYR D 327 ARG 0.007 0.000 ARG D 363 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1899.60 seconds wall clock time: 34 minutes 55.54 seconds (2095.54 seconds total)