Starting phenix.real_space_refine on Thu Jun 5 06:22:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.cif Found real_map, /net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.08 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.map" model { file = "/net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8hs2_34983/06_2025/8hs2_34983.cif" } resolution = 3.08 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= 0.012 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 34 5.16 5 C 3487 2.51 5 N 930 2.21 5 O 1005 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 5456 Number of models: 1 Model: "" Number of chains: 3 Chain: "B" Number of atoms: 1617 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1617 Classifications: {'peptide': 218} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 206} Chain breaks: 1 Chain: "C" Number of atoms: 1623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1623 Classifications: {'peptide': 211} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 199} Chain: "R" Number of atoms: 2216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2216 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 272} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'PHE:plan': 1, 'GLN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 15 Time building chain proxies: 3.98, per 1000 atoms: 0.73 Number of scatterers: 5456 At special positions: 0 Unit cell: (69.888, 92.352, 138.112, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 34 16.00 O 1005 8.00 N 930 7.00 C 3487 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS B 41 " - pdb=" SG CYS B 115 " distance=2.03 Simple disulfide: pdb=" SG CYS B 169 " - pdb=" SG CYS B 222 " distance=2.03 Simple disulfide: pdb=" SG CYS C 309 " - pdb=" SG CYS C 374 " distance=2.04 Simple disulfide: pdb=" SG CYS C 420 " - pdb=" SG CYS C 480 " distance=2.03 Simple disulfide: pdb=" SG CYS R 119 " - pdb=" SG CYS R 122 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.27 Conformation dependent library (CDL) restraints added in 671.5 milliseconds 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1324 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 13 sheets defined 39.1% alpha, 27.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.72 Creating SS restraints... Processing helix chain 'B' and resid 47 through 51 removed outlier: 3.753A pdb=" N TYR B 51 " --> pdb=" O PHE B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 110 removed outlier: 3.666A pdb=" N SER B 110 " --> pdb=" O PRO B 107 " (cutoff:3.500A) Processing helix chain 'B' and resid 185 through 187 No H-bonds generated for 'chain 'B' and resid 185 through 187' Processing helix chain 'C' and resid 407 through 411 removed outlier: 3.688A pdb=" N LEU C 411 " --> pdb=" O THR C 408 " (cutoff:3.500A) Processing helix chain 'C' and resid 468 through 475 removed outlier: 3.538A pdb=" N HIS C 475 " --> pdb=" O ASP C 471 " (cutoff:3.500A) Processing helix chain 'R' and resid 33 through 49 removed outlier: 4.059A pdb=" N ALA R 39 " --> pdb=" O PHE R 35 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 81 Processing helix chain 'R' and resid 86 through 116 Proline residue: R 107 - end of helix removed outlier: 4.233A pdb=" N PHE R 110 " --> pdb=" O LEU R 106 " (cutoff:3.500A) Processing helix chain 'R' and resid 120 through 122 No H-bonds generated for 'chain 'R' and resid 120 through 122' Processing helix chain 'R' and resid 123 through 151 removed outlier: 3.708A pdb=" N VAL R 127 " --> pdb=" O ALA R 123 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N SER R 137 " --> pdb=" O ASN R 133 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ILE R 138 " --> pdb=" O MET R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 187 removed outlier: 3.815A pdb=" N ALA R 167 " --> pdb=" O GLN R 163 " (cutoff:3.500A) Processing helix chain 'R' and resid 197 through 205 removed outlier: 3.913A pdb=" N VAL R 202 " --> pdb=" O PHE R 198 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU R 203 " --> pdb=" O ALA R 199 " (cutoff:3.500A) Processing helix chain 'R' and resid 205 through 225 Processing helix chain 'R' and resid 229 through 254 Processing helix chain 'R' and resid 254 through 267 removed outlier: 3.527A pdb=" N HIS R 258 " --> pdb=" O PHE R 254 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA R 265 " --> pdb=" O GLN R 261 " (cutoff:3.500A) Processing helix chain 'R' and resid 271 through 293 removed outlier: 4.380A pdb=" N SER R 290 " --> pdb=" O SER R 286 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS R 291 " --> pdb=" O SER R 287 " (cutoff:3.500A) Processing helix chain 'R' and resid 295 through 301 removed outlier: 3.967A pdb=" N PHE R 299 " --> pdb=" O ILE R 295 " (cutoff:3.500A) Processing helix chain 'R' and resid 302 through 317 removed outlier: 4.099A pdb=" N ALA R 306 " --> pdb=" O SER R 302 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 22 through 25 Processing sheet with id=AA2, first strand: chain 'B' and resid 29 through 31 removed outlier: 6.674A pdb=" N ILE B 53 " --> pdb=" O PHE B 69 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N PHE B 69 " --> pdb=" O ILE B 53 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N TRP B 55 " --> pdb=" O ILE B 67 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 29 through 31 removed outlier: 4.161A pdb=" N TYR B 131 " --> pdb=" O ARG B 117 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N ALA B 119 " --> pdb=" O PHE B 129 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N PHE B 129 " --> pdb=" O ALA B 119 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 149 through 153 removed outlier: 4.015A pdb=" N GLY B 168 " --> pdb=" O LEU B 153 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL B 165 " --> pdb=" O SER B 212 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N CYS B 169 " --> pdb=" O SER B 208 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N TYR B 204 " --> pdb=" O GLY B 173 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 149 through 153 removed outlier: 4.015A pdb=" N GLY B 168 " --> pdb=" O LEU B 153 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL B 165 " --> pdb=" O SER B 212 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N CYS B 169 " --> pdb=" O SER B 208 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N TYR B 204 " --> pdb=" O GLY B 173 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL B 198 " --> pdb=" O THR B 205 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 180 through 183 Processing sheet with id=AA7, first strand: chain 'C' and resid 292 through 293 removed outlier: 6.678A pdb=" N THR C 355 " --> pdb=" O ALA C 311 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 298 through 299 Processing sheet with id=AA9, first strand: chain 'C' and resid 319 through 321 Processing sheet with id=AB1, first strand: chain 'C' and resid 334 through 335 Processing sheet with id=AB2, first strand: chain 'C' and resid 371 through 372 Processing sheet with id=AB3, first strand: chain 'C' and resid 402 through 404 removed outlier: 3.742A pdb=" N VAL C 419 " --> pdb=" O PHE C 404 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N TYR C 459 " --> pdb=" O ASN C 424 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 431 through 435 removed outlier: 4.009A pdb=" N LYS C 493 " --> pdb=" O CYS C 480 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL C 482 " --> pdb=" O VAL C 491 " (cutoff:3.500A) 321 hydrogen bonds defined for protein. 879 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: 1.83 Time building geometry restraints manager: 1.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1723 1.34 - 1.46: 1339 1.46 - 1.58: 2481 1.58 - 1.70: 0 1.70 - 1.81: 44 Bond restraints: 5587 Sorted by residual: bond pdb=" CB GLN B 200 " pdb=" CG GLN B 200 " ideal model delta sigma weight residual 1.520 1.570 -0.050 3.00e-02 1.11e+03 2.77e+00 bond pdb=" CB LYS C 435 " pdb=" CG LYS C 435 " ideal model delta sigma weight residual 1.520 1.564 -0.044 3.00e-02 1.11e+03 2.18e+00 bond pdb=" CA ASP R 269 " pdb=" CB ASP R 269 " ideal model delta sigma weight residual 1.529 1.555 -0.025 1.74e-02 3.30e+03 2.13e+00 bond pdb=" CB ASP B 108 " pdb=" CG ASP B 108 " ideal model delta sigma weight residual 1.516 1.552 -0.036 2.50e-02 1.60e+03 2.07e+00 bond pdb=" CB ASP R 269 " pdb=" CG ASP R 269 " ideal model delta sigma weight residual 1.516 1.551 -0.035 2.50e-02 1.60e+03 1.95e+00 ... (remaining 5582 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.23: 7437 2.23 - 4.46: 129 4.46 - 6.69: 40 6.69 - 8.92: 5 8.92 - 11.15: 2 Bond angle restraints: 7613 Sorted by residual: angle pdb=" CA GLN B 200 " pdb=" CB GLN B 200 " pdb=" CG GLN B 200 " ideal model delta sigma weight residual 114.10 124.52 -10.42 2.00e+00 2.50e-01 2.71e+01 angle pdb=" CA ARG C 442 " pdb=" CB ARG C 442 " pdb=" CG ARG C 442 " ideal model delta sigma weight residual 114.10 122.81 -8.71 2.00e+00 2.50e-01 1.90e+01 angle pdb=" CA LYS C 433 " pdb=" CB LYS C 433 " pdb=" CG LYS C 433 " ideal model delta sigma weight residual 114.10 122.06 -7.96 2.00e+00 2.50e-01 1.58e+01 angle pdb=" CB LYS C 435 " pdb=" CG LYS C 435 " pdb=" CD LYS C 435 " ideal model delta sigma weight residual 111.30 119.88 -8.58 2.30e+00 1.89e-01 1.39e+01 angle pdb=" CA ASP R 269 " pdb=" CB ASP R 269 " pdb=" CG ASP R 269 " ideal model delta sigma weight residual 112.60 116.31 -3.71 1.00e+00 1.00e+00 1.38e+01 ... (remaining 7608 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.85: 2921 17.85 - 35.70: 299 35.70 - 53.55: 71 53.55 - 71.40: 4 71.40 - 89.25: 7 Dihedral angle restraints: 3302 sinusoidal: 1237 harmonic: 2065 Sorted by residual: dihedral pdb=" CB CYS R 119 " pdb=" SG CYS R 119 " pdb=" SG CYS R 122 " pdb=" CB CYS R 122 " ideal model delta sinusoidal sigma weight residual -86.00 -175.25 89.25 1 1.00e+01 1.00e-02 9.47e+01 dihedral pdb=" CA LEU R 229 " pdb=" C LEU R 229 " pdb=" N HIS R 230 " pdb=" CA HIS R 230 " ideal model delta harmonic sigma weight residual -180.00 -158.89 -21.11 0 5.00e+00 4.00e-02 1.78e+01 dihedral pdb=" CA SER C 402 " pdb=" C SER C 402 " pdb=" N ILE C 403 " pdb=" CA ILE C 403 " ideal model delta harmonic sigma weight residual 180.00 159.62 20.38 0 5.00e+00 4.00e-02 1.66e+01 ... (remaining 3299 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 665 0.044 - 0.088: 153 0.088 - 0.131: 61 0.131 - 0.175: 9 0.175 - 0.219: 4 Chirality restraints: 892 Sorted by residual: chirality pdb=" CA TYR C 426 " pdb=" N TYR C 426 " pdb=" C TYR C 426 " pdb=" CB TYR C 426 " both_signs ideal model delta sigma weight residual False 2.51 2.73 -0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CB VAL R 32 " pdb=" CA VAL R 32 " pdb=" CG1 VAL R 32 " pdb=" CG2 VAL R 32 " both_signs ideal model delta sigma weight residual False -2.63 -2.43 -0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" CA PRO C 427 " pdb=" N PRO C 427 " pdb=" C PRO C 427 " pdb=" CB PRO C 427 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.75e-01 ... (remaining 889 not shown) Planarity restraints: 954 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP R 269 " 0.011 2.00e-02 2.50e+03 2.25e-02 5.05e+00 pdb=" C ASP R 269 " -0.039 2.00e-02 2.50e+03 pdb=" O ASP R 269 " 0.015 2.00e-02 2.50e+03 pdb=" N MET R 270 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL C 344 " 0.036 5.00e-02 4.00e+02 5.38e-02 4.63e+00 pdb=" N PRO C 345 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO C 345 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO C 345 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASP B 108 " -0.010 2.00e-02 2.50e+03 2.06e-02 4.25e+00 pdb=" CG ASP B 108 " 0.036 2.00e-02 2.50e+03 pdb=" OD1 ASP B 108 " -0.013 2.00e-02 2.50e+03 pdb=" OD2 ASP B 108 " -0.012 2.00e-02 2.50e+03 ... (remaining 951 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 303 2.73 - 3.27: 5506 3.27 - 3.82: 9267 3.82 - 4.36: 10235 4.36 - 4.90: 18460 Nonbonded interactions: 43771 Sorted by model distance: nonbonded pdb=" O LEU C 392 " pdb=" OH TYR C 426 " model vdw 2.192 3.040 nonbonded pdb=" OG1 THR C 289 " pdb=" OE2 GLU C 379 " model vdw 2.249 3.040 nonbonded pdb=" OD2 ASP C 453 " pdb=" OG1 THR C 458 " model vdw 2.331 3.040 nonbonded pdb=" OG SER R 88 " pdb=" OD2 ASP R 147 " model vdw 2.333 3.040 nonbonded pdb=" N GLN R 305 " pdb=" OE1 GLN R 305 " model vdw 2.334 3.120 ... (remaining 43766 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: 2.240 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: 0.210 Check model and map are aligned: 0.030 Set scattering table: 0.060 Process input model: 17.390 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: 0.000 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 22.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8462 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 5592 Z= 0.177 Angle : 0.777 11.154 7623 Z= 0.410 Chirality : 0.046 0.219 892 Planarity : 0.005 0.054 954 Dihedral : 14.964 85.417 1963 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 7.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 0.17 % Allowed : 19.31 % Favored : 80.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.10 (0.31), residues: 708 helix: 1.52 (0.32), residues: 244 sheet: 0.12 (0.38), residues: 186 loop : -1.28 (0.35), residues: 278 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 183 HIS 0.005 0.001 HIS C 475 PHE 0.014 0.001 PHE B 69 TYR 0.008 0.001 TYR B 66 ARG 0.005 0.001 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.15069 ( 302) hydrogen bonds : angle 7.51785 ( 879) SS BOND : bond 0.00232 ( 5) SS BOND : angle 0.95197 ( 10) covalent geometry : bond 0.00404 ( 5587) covalent geometry : angle 0.77699 ( 7613) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 89 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 88 time to evaluate : 0.596 Fit side-chains revert: symmetry clash REVERT: R 133 ASN cc_start: 0.9205 (t0) cc_final: 0.8943 (t0) REVERT: R 162 ARG cc_start: 0.8206 (mmt-90) cc_final: 0.7903 (mmt-90) outliers start: 1 outliers final: 0 residues processed: 89 average time/residue: 0.2433 time to fit residues: 26.4416 Evaluate side-chains 83 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 83 time to evaluate : 0.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 59 optimal weight: 0.0980 chunk 53 optimal weight: 0.6980 chunk 29 optimal weight: 1.9990 chunk 18 optimal weight: 5.9990 chunk 35 optimal weight: 0.9980 chunk 28 optimal weight: 0.1980 chunk 54 optimal weight: 1.9990 chunk 21 optimal weight: 0.9990 chunk 33 optimal weight: 30.0000 chunk 40 optimal weight: 4.9990 chunk 63 optimal weight: 3.9990 overall best weight: 0.5982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 94 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.105546 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.068839 restraints weight = 11239.887| |-----------------------------------------------------------------------------| r_work (start): 0.2957 rms_B_bonded: 3.04 r_work: 0.2805 rms_B_bonded: 3.44 restraints_weight: 0.5000 r_work (final): 0.2805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8415 moved from start: 0.0985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 5592 Z= 0.119 Angle : 0.570 7.379 7623 Z= 0.299 Chirality : 0.042 0.175 892 Planarity : 0.005 0.043 954 Dihedral : 4.128 19.940 774 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 1.32 % Allowed : 17.66 % Favored : 81.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.49 (0.32), residues: 708 helix: 2.23 (0.33), residues: 238 sheet: -0.14 (0.36), residues: 212 loop : -1.06 (0.37), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 139 HIS 0.004 0.001 HIS R 126 PHE 0.011 0.001 PHE B 69 TYR 0.010 0.001 TYR C 318 ARG 0.003 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.03750 ( 302) hydrogen bonds : angle 5.18105 ( 879) SS BOND : bond 0.00236 ( 5) SS BOND : angle 0.98427 ( 10) covalent geometry : bond 0.00262 ( 5587) covalent geometry : angle 0.56963 ( 7613) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 95 time to evaluate : 0.640 Fit side-chains revert: symmetry clash REVERT: B 109 ASP cc_start: 0.9195 (m-30) cc_final: 0.8692 (m-30) REVERT: B 151 TYR cc_start: 0.8506 (m-80) cc_final: 0.8112 (m-80) REVERT: B 200 GLN cc_start: 0.7724 (pp30) cc_final: 0.7406 (pp30) REVERT: C 335 TYR cc_start: 0.8329 (p90) cc_final: 0.8115 (p90) REVERT: C 347 ARG cc_start: 0.8116 (ptp90) cc_final: 0.7911 (ptp90) REVERT: C 378 ASN cc_start: 0.9143 (t0) cc_final: 0.8853 (t0) REVERT: C 389 LYS cc_start: 0.8946 (mmmm) cc_final: 0.8568 (mmmm) REVERT: C 391 GLU cc_start: 0.8974 (pm20) cc_final: 0.8604 (pm20) REVERT: C 422 MET cc_start: 0.9331 (pmm) cc_final: 0.9112 (pmm) REVERT: C 433 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8643 (tmtt) REVERT: C 442 ARG cc_start: 0.7813 (mpt180) cc_final: 0.7598 (mpt180) REVERT: C 480 CYS cc_start: 0.6481 (p) cc_final: 0.6226 (p) REVERT: R 162 ARG cc_start: 0.8438 (mmt-90) cc_final: 0.8147 (mmt-90) outliers start: 8 outliers final: 5 residues processed: 98 average time/residue: 0.2162 time to fit residues: 26.5827 Evaluate side-chains 89 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 83 time to evaluate : 0.619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 403 ILE Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 270 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 0 optimal weight: 5.9990 chunk 15 optimal weight: 1.9990 chunk 37 optimal weight: 0.7980 chunk 60 optimal weight: 0.9980 chunk 26 optimal weight: 0.9990 chunk 23 optimal weight: 5.9990 chunk 21 optimal weight: 1.9990 chunk 35 optimal weight: 10.0000 chunk 62 optimal weight: 5.9990 chunk 47 optimal weight: 3.9990 chunk 17 optimal weight: 10.0000 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 371 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.103554 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2966 r_free = 0.2966 target = 0.066001 restraints weight = 11322.600| |-----------------------------------------------------------------------------| r_work (start): 0.2905 rms_B_bonded: 3.08 r_work: 0.2755 rms_B_bonded: 3.43 restraints_weight: 0.5000 r_work (final): 0.2755 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.1155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 5592 Z= 0.172 Angle : 0.568 6.140 7623 Z= 0.295 Chirality : 0.042 0.162 892 Planarity : 0.004 0.039 954 Dihedral : 4.031 16.389 774 Min Nonbonded Distance : 2.556 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.52 % Favored : 95.48 % Rotamer: Outliers : 1.98 % Allowed : 18.48 % Favored : 79.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.42 (0.33), residues: 238 sheet: -0.10 (0.35), residues: 214 loop : -1.01 (0.38), residues: 256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 139 HIS 0.004 0.001 HIS R 126 PHE 0.015 0.001 PHE B 69 TYR 0.016 0.001 TYR C 472 ARG 0.003 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.03855 ( 302) hydrogen bonds : angle 4.91962 ( 879) SS BOND : bond 0.00199 ( 5) SS BOND : angle 0.89592 ( 10) covalent geometry : bond 0.00394 ( 5587) covalent geometry : angle 0.56696 ( 7613) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 93 time to evaluate : 0.619 Fit side-chains revert: symmetry clash REVERT: B 109 ASP cc_start: 0.9197 (m-30) cc_final: 0.8734 (m-30) REVERT: B 200 GLN cc_start: 0.7785 (pp30) cc_final: 0.7411 (pp30) REVERT: C 378 ASN cc_start: 0.9161 (t0) cc_final: 0.8825 (t0) REVERT: C 391 GLU cc_start: 0.8969 (pm20) cc_final: 0.8590 (pm20) REVERT: C 433 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8474 (tmtt) REVERT: C 435 LYS cc_start: 0.9145 (tppt) cc_final: 0.8928 (tppt) REVERT: R 272 HIS cc_start: 0.7558 (t70) cc_final: 0.6976 (t70) outliers start: 12 outliers final: 8 residues processed: 100 average time/residue: 0.2131 time to fit residues: 26.5364 Evaluate side-chains 94 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 85 time to evaluate : 0.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 291 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 67 optimal weight: 0.7980 chunk 26 optimal weight: 0.9980 chunk 15 optimal weight: 0.8980 chunk 34 optimal weight: 7.9990 chunk 5 optimal weight: 2.9990 chunk 25 optimal weight: 0.9990 chunk 30 optimal weight: 2.9990 chunk 36 optimal weight: 8.9990 chunk 10 optimal weight: 0.7980 chunk 6 optimal weight: 0.9990 chunk 47 optimal weight: 4.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- 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 = 0.3626 r_free = 0.3626 target = 0.104425 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2989 r_free = 0.2989 target = 0.067087 restraints weight = 11439.564| |-----------------------------------------------------------------------------| r_work (start): 0.2926 rms_B_bonded: 3.11 r_work: 0.2775 rms_B_bonded: 3.46 restraints_weight: 0.5000 r_work (final): 0.2775 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8430 moved from start: 0.1288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 5592 Z= 0.134 Angle : 0.556 6.161 7623 Z= 0.290 Chirality : 0.042 0.163 892 Planarity : 0.004 0.039 954 Dihedral : 3.962 16.586 774 Min Nonbonded Distance : 2.552 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 1.82 % Allowed : 19.80 % Favored : 78.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.73 (0.32), residues: 708 helix: 2.50 (0.33), residues: 239 sheet: -0.09 (0.35), residues: 214 loop : -0.93 (0.38), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.019 0.001 PHE C 495 TYR 0.018 0.001 TYR C 472 ARG 0.003 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.03584 ( 302) hydrogen bonds : angle 4.74498 ( 879) SS BOND : bond 0.00178 ( 5) SS BOND : angle 0.85232 ( 10) covalent geometry : bond 0.00305 ( 5587) covalent geometry : angle 0.55585 ( 7613) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 82 time to evaluate : 0.584 Fit side-chains REVERT: B 109 ASP cc_start: 0.9184 (m-30) cc_final: 0.8693 (m-30) REVERT: B 177 GLU cc_start: 0.8419 (pm20) cc_final: 0.7785 (tp30) REVERT: B 191 ASP cc_start: 0.8414 (t0) cc_final: 0.8156 (t0) REVERT: C 347 ARG cc_start: 0.8255 (ptp90) cc_final: 0.7905 (ptp90) REVERT: C 365 GLU cc_start: 0.8510 (mp0) cc_final: 0.8002 (mp0) REVERT: C 378 ASN cc_start: 0.9123 (t0) cc_final: 0.8795 (t0) REVERT: C 391 GLU cc_start: 0.8999 (pm20) cc_final: 0.8621 (pm20) REVERT: C 433 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8586 (tmtt) REVERT: C 435 LYS cc_start: 0.9233 (tppt) cc_final: 0.8948 (tppt) REVERT: C 441 ARG cc_start: 0.8105 (mmm160) cc_final: 0.7209 (tpt-90) outliers start: 11 outliers final: 8 residues processed: 89 average time/residue: 0.2257 time to fit residues: 25.2724 Evaluate side-chains 93 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 84 time to evaluate : 0.651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 0 optimal weight: 4.9990 chunk 58 optimal weight: 7.9990 chunk 3 optimal weight: 3.9990 chunk 1 optimal weight: 0.9980 chunk 12 optimal weight: 2.9990 chunk 19 optimal weight: 20.0000 chunk 40 optimal weight: 9.9990 chunk 37 optimal weight: 4.9990 chunk 20 optimal weight: 3.9990 chunk 44 optimal weight: 2.9990 chunk 62 optimal weight: 1.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 272 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.100605 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.062973 restraints weight = 11427.671| |-----------------------------------------------------------------------------| r_work (start): 0.2851 rms_B_bonded: 3.00 r_work: 0.2707 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work (final): 0.2707 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.1644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.047 5592 Z= 0.296 Angle : 0.655 8.449 7623 Z= 0.337 Chirality : 0.045 0.184 892 Planarity : 0.005 0.038 954 Dihedral : 4.257 17.932 774 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 2.81 % Allowed : 19.64 % Favored : 77.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.40 (0.33), residues: 239 sheet: -0.26 (0.35), residues: 214 loop : -0.93 (0.39), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.021 0.002 PHE B 69 TYR 0.020 0.002 TYR B 151 ARG 0.010 0.001 ARG C 410 Details of bonding type rmsd hydrogen bonds : bond 0.04405 ( 302) hydrogen bonds : angle 4.92532 ( 879) SS BOND : bond 0.00241 ( 5) SS BOND : angle 1.07856 ( 10) covalent geometry : bond 0.00683 ( 5587) covalent geometry : angle 0.65465 ( 7613) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 83 time to evaluate : 0.625 Fit side-chains REVERT: B 191 ASP cc_start: 0.8539 (t0) cc_final: 0.8292 (t0) REVERT: B 200 GLN cc_start: 0.7907 (pp30) cc_final: 0.7475 (pp30) REVERT: C 347 ARG cc_start: 0.8271 (ptp90) cc_final: 0.8038 (ptp90) REVERT: C 365 GLU cc_start: 0.8489 (mp0) cc_final: 0.7980 (mp0) REVERT: C 391 GLU cc_start: 0.8954 (pm20) cc_final: 0.8598 (pm20) REVERT: C 433 LYS cc_start: 0.9138 (OUTLIER) cc_final: 0.8582 (tmtt) REVERT: C 435 LYS cc_start: 0.9190 (tppt) cc_final: 0.8944 (tppt) REVERT: C 442 ARG cc_start: 0.7818 (mpt180) cc_final: 0.7512 (mpt180) REVERT: C 472 TYR cc_start: 0.9367 (t80) cc_final: 0.9136 (t80) REVERT: R 272 HIS cc_start: 0.7987 (t70) cc_final: 0.7560 (t-90) outliers start: 17 outliers final: 14 residues processed: 94 average time/residue: 0.2238 time to fit residues: 26.2848 Evaluate side-chains 97 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 82 time to evaluate : 0.594 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain C residue 313 LYS Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 403 ILE Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 291 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 49 optimal weight: 1.9990 chunk 18 optimal weight: 2.9990 chunk 54 optimal weight: 3.9990 chunk 12 optimal weight: 5.9990 chunk 38 optimal weight: 7.9990 chunk 33 optimal weight: 8.9990 chunk 36 optimal weight: 9.9990 chunk 22 optimal weight: 3.9990 chunk 27 optimal weight: 3.9990 chunk 44 optimal weight: 0.9980 chunk 64 optimal weight: 1.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- 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 = 0.3570 r_free = 0.3570 target = 0.100768 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2904 r_free = 0.2904 target = 0.063237 restraints weight = 11384.976| |-----------------------------------------------------------------------------| r_work (start): 0.2855 rms_B_bonded: 2.97 r_work: 0.2712 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.2712 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8514 moved from start: 0.1761 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 5592 Z= 0.274 Angle : 0.640 7.465 7623 Z= 0.330 Chirality : 0.045 0.185 892 Planarity : 0.004 0.039 954 Dihedral : 4.282 18.759 774 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 2.81 % Allowed : 19.97 % Favored : 77.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.20 (0.33), residues: 251 sheet: -0.31 (0.35), residues: 215 loop : -1.08 (0.39), residues: 242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.017 0.002 PHE B 69 TYR 0.017 0.001 TYR C 426 ARG 0.003 0.000 ARG C 442 Details of bonding type rmsd hydrogen bonds : bond 0.04206 ( 302) hydrogen bonds : angle 4.92365 ( 879) SS BOND : bond 0.00236 ( 5) SS BOND : angle 1.07422 ( 10) covalent geometry : bond 0.00633 ( 5587) covalent geometry : angle 0.63877 ( 7613) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 84 time to evaluate : 0.575 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 151 TYR cc_start: 0.9260 (m-80) cc_final: 0.8999 (m-10) REVERT: B 200 GLN cc_start: 0.7937 (pp30) cc_final: 0.7482 (pp30) REVERT: C 365 GLU cc_start: 0.8510 (mp0) cc_final: 0.7982 (mp0) REVERT: C 391 GLU cc_start: 0.8923 (pm20) cc_final: 0.8555 (pm20) REVERT: C 422 MET cc_start: 0.9437 (pmm) cc_final: 0.9226 (pmm) REVERT: C 433 LYS cc_start: 0.9099 (OUTLIER) cc_final: 0.8811 (tmtt) REVERT: R 272 HIS cc_start: 0.7774 (t70) cc_final: 0.7564 (t-90) outliers start: 17 outliers final: 12 residues processed: 95 average time/residue: 0.2135 time to fit residues: 25.3922 Evaluate side-chains 96 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 83 time to evaluate : 0.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 313 LYS Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 153 VAL Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 291 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 11 optimal weight: 0.7980 chunk 42 optimal weight: 0.4980 chunk 46 optimal weight: 0.8980 chunk 22 optimal weight: 3.9990 chunk 1 optimal weight: 3.9990 chunk 60 optimal weight: 0.6980 chunk 25 optimal weight: 0.0970 chunk 58 optimal weight: 0.9990 chunk 52 optimal weight: 0.8980 chunk 49 optimal weight: 0.9980 chunk 38 optimal weight: 2.9990 overall best weight: 0.5978 ------------------------------------------------------------------------------- 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 = 0.3620 r_free = 0.3620 target = 0.104107 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.066767 restraints weight = 11312.544| |-----------------------------------------------------------------------------| r_work (start): 0.2918 rms_B_bonded: 3.05 r_work: 0.2770 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.2770 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.1648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 5592 Z= 0.123 Angle : 0.602 9.708 7623 Z= 0.309 Chirality : 0.042 0.189 892 Planarity : 0.004 0.039 954 Dihedral : 4.111 19.028 774 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 1.82 % Allowed : 21.95 % Favored : 76.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.47 (0.33), residues: 244 sheet: -0.21 (0.35), residues: 214 loop : -1.03 (0.39), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.008 0.001 PHE B 69 TYR 0.027 0.001 TYR B 174 ARG 0.003 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.03471 ( 302) hydrogen bonds : angle 4.62790 ( 879) SS BOND : bond 0.00190 ( 5) SS BOND : angle 0.80934 ( 10) covalent geometry : bond 0.00278 ( 5587) covalent geometry : angle 0.60205 ( 7613) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 89 time to evaluate : 0.675 Fit side-chains REVERT: B 109 ASP cc_start: 0.9131 (m-30) cc_final: 0.8639 (m-30) REVERT: B 151 TYR cc_start: 0.9271 (m-80) cc_final: 0.9042 (m-10) REVERT: B 200 GLN cc_start: 0.7964 (pp30) cc_final: 0.7527 (pp30) REVERT: C 347 ARG cc_start: 0.8428 (ptp90) cc_final: 0.8139 (ptp90) REVERT: C 365 GLU cc_start: 0.8486 (mp0) cc_final: 0.7910 (mp0) REVERT: C 378 ASN cc_start: 0.9139 (t0) cc_final: 0.8784 (t0) REVERT: C 391 GLU cc_start: 0.8933 (pm20) cc_final: 0.8569 (pm20) REVERT: C 433 LYS cc_start: 0.9078 (OUTLIER) cc_final: 0.8625 (tmtt) REVERT: C 435 LYS cc_start: 0.9265 (tppt) cc_final: 0.8986 (tppt) REVERT: C 441 ARG cc_start: 0.8001 (mmm160) cc_final: 0.7469 (tpt-90) REVERT: R 272 HIS cc_start: 0.7514 (t70) cc_final: 0.7293 (t-90) outliers start: 11 outliers final: 10 residues processed: 95 average time/residue: 0.2220 time to fit residues: 26.2223 Evaluate side-chains 96 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 85 time to evaluate : 0.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 403 ILE Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 289 ASN Chi-restraints excluded: chain R residue 292 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 67 optimal weight: 4.9990 chunk 33 optimal weight: 20.0000 chunk 32 optimal weight: 7.9990 chunk 30 optimal weight: 2.9990 chunk 18 optimal weight: 5.9990 chunk 60 optimal weight: 2.9990 chunk 69 optimal weight: 1.9990 chunk 55 optimal weight: 2.9990 chunk 4 optimal weight: 3.9990 chunk 47 optimal weight: 0.0030 chunk 40 optimal weight: 10.0000 overall best weight: 2.1998 ------------------------------------------------------------------------------- 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 = 0.3587 r_free = 0.3587 target = 0.101686 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.064620 restraints weight = 11518.923| |-----------------------------------------------------------------------------| r_work (start): 0.2873 rms_B_bonded: 3.02 r_work: 0.2724 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work (final): 0.2724 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 moved from start: 0.1808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.044 5592 Z= 0.255 Angle : 0.651 8.215 7623 Z= 0.334 Chirality : 0.045 0.199 892 Planarity : 0.004 0.039 954 Dihedral : 4.234 17.847 774 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 2.48 % Allowed : 21.45 % Favored : 76.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.38 (0.33), residues: 244 sheet: -0.21 (0.35), residues: 215 loop : -1.04 (0.39), residues: 249 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.017 0.002 PHE B 69 TYR 0.020 0.002 TYR C 472 ARG 0.004 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.04107 ( 302) hydrogen bonds : angle 4.80429 ( 879) SS BOND : bond 0.00251 ( 5) SS BOND : angle 1.03264 ( 10) covalent geometry : bond 0.00590 ( 5587) covalent geometry : angle 0.65078 ( 7613) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 78 time to evaluate : 0.591 Fit side-chains revert: symmetry clash REVERT: C 347 ARG cc_start: 0.8397 (ptp90) cc_final: 0.8127 (ptp90) REVERT: C 365 GLU cc_start: 0.8359 (mp0) cc_final: 0.7810 (mp0) REVERT: C 391 GLU cc_start: 0.8937 (pm20) cc_final: 0.8564 (pm20) REVERT: C 433 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8693 (tmtt) REVERT: R 272 HIS cc_start: 0.7703 (t70) cc_final: 0.7381 (t-90) outliers start: 15 outliers final: 12 residues processed: 89 average time/residue: 0.2214 time to fit residues: 24.4723 Evaluate side-chains 94 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 81 time to evaluate : 0.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 37 VAL Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 403 ILE Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 291 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 31 optimal weight: 3.9990 chunk 7 optimal weight: 0.6980 chunk 42 optimal weight: 0.7980 chunk 24 optimal weight: 1.9990 chunk 26 optimal weight: 3.9990 chunk 65 optimal weight: 0.9990 chunk 69 optimal weight: 2.9990 chunk 54 optimal weight: 3.9990 chunk 6 optimal weight: 1.9990 chunk 9 optimal weight: 0.9980 chunk 47 optimal weight: 0.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- 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 = 0.3614 r_free = 0.3614 target = 0.103551 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.066405 restraints weight = 11340.151| |-----------------------------------------------------------------------------| r_work (start): 0.2915 rms_B_bonded: 3.06 r_work: 0.2769 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.2769 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8439 moved from start: 0.1738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 5592 Z= 0.143 Angle : 0.621 8.391 7623 Z= 0.319 Chirality : 0.043 0.198 892 Planarity : 0.004 0.039 954 Dihedral : 4.140 18.310 774 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 7.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 1.98 % Allowed : 22.11 % Favored : 75.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.70 (0.32), residues: 708 helix: 2.44 (0.33), residues: 244 sheet: -0.11 (0.35), residues: 214 loop : -0.98 (0.39), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.011 0.001 PHE C 495 TYR 0.008 0.001 TYR C 318 ARG 0.004 0.000 ARG C 310 Details of bonding type rmsd hydrogen bonds : bond 0.03556 ( 302) hydrogen bonds : angle 4.60315 ( 879) SS BOND : bond 0.00189 ( 5) SS BOND : angle 0.88726 ( 10) covalent geometry : bond 0.00330 ( 5587) covalent geometry : angle 0.62043 ( 7613) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 88 time to evaluate : 0.716 Fit side-chains revert: symmetry clash REVERT: B 109 ASP cc_start: 0.9142 (m-30) cc_final: 0.8620 (m-30) REVERT: B 200 GLN cc_start: 0.7978 (pp30) cc_final: 0.7520 (pp30) REVERT: C 365 GLU cc_start: 0.8387 (mp0) cc_final: 0.7812 (mp0) REVERT: C 378 ASN cc_start: 0.9163 (t0) cc_final: 0.8813 (t0) REVERT: C 391 GLU cc_start: 0.8940 (pm20) cc_final: 0.8574 (pm20) REVERT: C 433 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8824 (tmtt) REVERT: C 441 ARG cc_start: 0.8064 (mmm160) cc_final: 0.7439 (tpt-90) REVERT: R 272 HIS cc_start: 0.7559 (t70) cc_final: 0.7302 (t-90) outliers start: 12 outliers final: 11 residues processed: 95 average time/residue: 0.2171 time to fit residues: 25.8644 Evaluate side-chains 96 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 84 time to evaluate : 0.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 403 ILE Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 181 VAL Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 292 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 62 optimal weight: 0.7980 chunk 20 optimal weight: 0.9990 chunk 27 optimal weight: 3.9990 chunk 40 optimal weight: 9.9990 chunk 57 optimal weight: 3.9990 chunk 59 optimal weight: 0.6980 chunk 26 optimal weight: 0.0060 chunk 2 optimal weight: 5.9990 chunk 42 optimal weight: 2.9990 chunk 29 optimal weight: 1.9990 chunk 30 optimal weight: 0.8980 overall best weight: 0.6798 ------------------------------------------------------------------------------- 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 = 0.3632 r_free = 0.3632 target = 0.104637 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.067935 restraints weight = 11334.268| |-----------------------------------------------------------------------------| r_work (start): 0.2935 rms_B_bonded: 3.03 r_work: 0.2789 rms_B_bonded: 3.38 restraints_weight: 0.5000 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 moved from start: 0.1785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 5592 Z= 0.134 Angle : 0.630 8.386 7623 Z= 0.325 Chirality : 0.043 0.192 892 Planarity : 0.005 0.048 954 Dihedral : 4.116 18.578 774 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 7.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 1.98 % Allowed : 22.44 % Favored : 75.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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 (0.32), residues: 708 helix: 2.52 (0.33), residues: 244 sheet: -0.07 (0.35), residues: 214 loop : -0.91 (0.40), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP B 183 HIS 0.005 0.001 HIS R 126 PHE 0.009 0.001 PHE B 69 TYR 0.021 0.001 TYR B 151 ARG 0.005 0.000 ARG C 410 Details of bonding type rmsd hydrogen bonds : bond 0.03421 ( 302) hydrogen bonds : angle 4.49455 ( 879) SS BOND : bond 0.00170 ( 5) SS BOND : angle 0.83868 ( 10) covalent geometry : bond 0.00309 ( 5587) covalent geometry : angle 0.62963 ( 7613) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1416 Ramachandran restraints generated. 708 Oldfield, 0 Emsley, 708 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 90 time to evaluate : 0.644 Fit side-chains REVERT: B 109 ASP cc_start: 0.9140 (m-30) cc_final: 0.8631 (m-30) REVERT: B 200 GLN cc_start: 0.8018 (pp30) cc_final: 0.7554 (pp30) REVERT: C 347 ARG cc_start: 0.8371 (ptp90) cc_final: 0.8026 (ptp90) REVERT: C 365 GLU cc_start: 0.8304 (mp0) cc_final: 0.7719 (mp0) REVERT: C 378 ASN cc_start: 0.9170 (t0) cc_final: 0.8851 (t0) REVERT: C 391 GLU cc_start: 0.8949 (pm20) cc_final: 0.8591 (pm20) REVERT: C 409 GLU cc_start: 0.9520 (pm20) cc_final: 0.9242 (pm20) REVERT: C 433 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8614 (tmtt) REVERT: C 435 LYS cc_start: 0.9282 (tppt) cc_final: 0.9041 (tppt) REVERT: C 441 ARG cc_start: 0.7957 (mmm160) cc_final: 0.7428 (tpt-90) REVERT: C 480 CYS cc_start: 0.6066 (p) cc_final: 0.5845 (p) REVERT: R 162 ARG cc_start: 0.8389 (mmt-90) cc_final: 0.8154 (mmt-90) REVERT: R 272 HIS cc_start: 0.7527 (t70) cc_final: 0.7273 (t-90) outliers start: 12 outliers final: 10 residues processed: 97 average time/residue: 0.2168 time to fit residues: 26.2630 Evaluate side-chains 94 residues out of total 609 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 83 time to evaluate : 0.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 380 LEU Chi-restraints excluded: chain C residue 420 CYS Chi-restraints excluded: chain C residue 433 LYS Chi-restraints excluded: chain R residue 42 ASP Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 264 VAL Chi-restraints excluded: chain R residue 286 SER Chi-restraints excluded: chain R residue 289 ASN Chi-restraints excluded: chain R residue 292 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 31 optimal weight: 4.9990 chunk 69 optimal weight: 2.9990 chunk 54 optimal weight: 3.9990 chunk 67 optimal weight: 4.9990 chunk 66 optimal weight: 0.9980 chunk 47 optimal weight: 1.9990 chunk 32 optimal weight: 9.9990 chunk 0 optimal weight: 4.9990 chunk 52 optimal weight: 3.9990 chunk 7 optimal weight: 0.6980 chunk 17 optimal weight: 5.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- 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 = 0.3584 r_free = 0.3584 target = 0.101475 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2935 r_free = 0.2935 target = 0.064405 restraints weight = 11490.412| |-----------------------------------------------------------------------------| r_work (start): 0.2866 rms_B_bonded: 3.03 r_work: 0.2718 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.2718 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.1916 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 5592 Z= 0.252 Angle : 0.686 8.982 7623 Z= 0.351 Chirality : 0.045 0.208 892 Planarity : 0.004 0.039 954 Dihedral : 4.269 20.122 774 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 2.31 % Allowed : 22.61 % Favored : 75.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 11.11 % 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: 0.70 (0.32), residues: 708 helix: 2.40 (0.33), residues: 244 sheet: -0.11 (0.35), residues: 214 loop : -0.94 (0.40), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP B 183 HIS 0.004 0.001 HIS R 126 PHE 0.017 0.002 PHE B 69 TYR 0.020 0.002 TYR C 472 ARG 0.004 0.000 ARG C 442 Details of bonding type rmsd hydrogen bonds : bond 0.04097 ( 302) hydrogen bonds : angle 4.74461 ( 879) SS BOND : bond 0.00222 ( 5) SS BOND : angle 0.95516 ( 10) covalent geometry : bond 0.00583 ( 5587) covalent geometry : angle 0.68571 ( 7613) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2981.46 seconds wall clock time: 52 minutes 5.80 seconds (3125.80 seconds total)