Starting phenix.real_space_refine on Sun May 19 16:30:35 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found real_map, /net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.map Found model, /net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- run=minimization_global+local_grid_search+nqh_flips resolution=3.99 Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.map" default_real_map = "/net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.map" model { file = "/net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.pdb" } default_model = "/net/anaconda/raid1/afonine/work/ANI/result/cryoem/regularized/8r1g_18810.pdb" } resolution = 3.99 refinement { run = *minimization_global rigid_body *local_grid_search morphing \ simulated_annealing adp occupancy *nqh_flips } 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= 0.079 sd= 0.315 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 S 57 5.16 5 C 5307 2.51 5 N 1431 2.21 5 O 1577 1.98 5 H 8296 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 574": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 601": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.01s Monomer Library directory: "/net/anaconda/raid1/afonine/phenix3/modules/chem_data/mon_lib" Total number of atoms: 16668 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 11116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 681, 11116 Inner-chain residues flagged as termini: ['pdbres="PHE A 167 "', 'pdbres="VAL A 234 "'] Classifications: {'peptide': 681} Modifications used: {'COO': 2, 'NH3': 2} Link IDs: {'PTRANS': 28, 'TRANS': 652} Chain breaks: 1 Chain: "B" Number of atoms: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 2394 Classifications: {'peptide': 142} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "C" Number of atoms: 3158 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 3158 Classifications: {'peptide': 202} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 15, 'TRANS': 186} Time building chain proxies: 2.63, per 1000 atoms: 0.16 Number of scatterers: 16668 At special positions: 0 Unit cell: (99.12, 110.88, 122.64, 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 57 16.00 O 1577 8.00 N 1431 7.00 C 5307 6.00 H 8296 1.00 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: 4.05 Conformation dependent library (CDL) restraints added in 504.5 milliseconds 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1952 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 8 sheets defined 47.8% alpha, 10.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.44 Creating SS restraints... Processing helix chain 'A' and resid 130 through 142 removed outlier: 3.757A pdb=" N ILE A 136 " --> pdb=" O LYS A 132 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 147 through 157 Processing helix chain 'A' and resid 160 through 166 Processing helix chain 'A' and resid 236 through 248 removed outlier: 4.527A pdb=" N SER A 248 " --> pdb=" O THR A 244 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 273 Proline residue: A 265 - end of helix Processing helix chain 'A' and resid 276 through 279 No H-bonds generated for 'chain 'A' and resid 276 through 279' Processing helix chain 'A' and resid 281 through 292 removed outlier: 3.912A pdb=" N LEU A 284 " --> pdb=" O PRO A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 297 removed outlier: 4.464A pdb=" N HIS A 297 " --> pdb=" O ARG A 294 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 294 through 297' Processing helix chain 'A' and resid 299 through 303 Processing helix chain 'A' and resid 305 through 315 removed outlier: 4.019A pdb=" N LYS A 315 " --> pdb=" O LYS A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 318 through 330 removed outlier: 4.209A pdb=" N LYS A 330 " --> pdb=" O ARG A 326 " (cutoff:3.500A) Processing helix chain 'A' and resid 333 through 353 removed outlier: 3.547A pdb=" N LEU A 346 " --> pdb=" O THR A 342 " (cutoff:3.500A) Processing helix chain 'A' and resid 362 through 364 No H-bonds generated for 'chain 'A' and resid 362 through 364' Processing helix chain 'A' and resid 366 through 385 Processing helix chain 'A' and resid 404 through 412 Processing helix chain 'A' and resid 427 through 432 Processing helix chain 'A' and resid 436 through 438 No H-bonds generated for 'chain 'A' and resid 436 through 438' Processing helix chain 'A' and resid 446 through 449 Processing helix chain 'A' and resid 452 through 457 Processing helix chain 'A' and resid 460 through 468 Processing helix chain 'A' and resid 477 through 483 Proline residue: A 481 - end of helix Processing helix chain 'A' and resid 486 through 515 Processing helix chain 'A' and resid 532 through 546 Processing helix chain 'A' and resid 550 through 552 No H-bonds generated for 'chain 'A' and resid 550 through 552' Processing helix chain 'A' and resid 569 through 583 Processing helix chain 'A' and resid 585 through 587 No H-bonds generated for 'chain 'A' and resid 585 through 587' Processing helix chain 'A' and resid 609 through 624 Processing helix chain 'A' and resid 635 through 641 Processing helix chain 'A' and resid 648 through 654 Processing helix chain 'A' and resid 656 through 667 removed outlier: 3.605A pdb=" N SER A 661 " --> pdb=" O VAL A 657 " (cutoff:3.500A) Processing helix chain 'A' and resid 672 through 676 Processing helix chain 'A' and resid 700 through 702 No H-bonds generated for 'chain 'A' and resid 700 through 702' Processing helix chain 'A' and resid 710 through 722 Processing helix chain 'A' and resid 727 through 741 removed outlier: 3.934A pdb=" N ALA A 732 " --> pdb=" O LYS A 728 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL A 740 " --> pdb=" O GLY A 736 " (cutoff:3.500A) Processing helix chain 'A' and resid 745 through 749 Processing helix chain 'A' and resid 752 through 760 removed outlier: 3.583A pdb=" N LEU A 757 " --> pdb=" O GLU A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 767 through 773 Processing helix chain 'A' and resid 785 through 796 Processing helix chain 'A' and resid 799 through 810 Processing helix chain 'A' and resid 820 through 822 No H-bonds generated for 'chain 'A' and resid 820 through 822' Processing helix chain 'A' and resid 855 through 868 Processing helix chain 'B' and resid 19 through 25 Processing helix chain 'B' and resid 46 through 54 Processing helix chain 'B' and resid 71 through 85 Processing helix chain 'B' and resid 92 through 99 Processing helix chain 'B' and resid 103 through 105 No H-bonds generated for 'chain 'B' and resid 103 through 105' Processing helix chain 'B' and resid 119 through 127 Processing helix chain 'B' and resid 144 through 147 No H-bonds generated for 'chain 'B' and resid 144 through 147' Processing helix chain 'C' and resid 105 through 107 No H-bonds generated for 'chain 'C' and resid 105 through 107' Processing helix chain 'C' and resid 166 through 168 No H-bonds generated for 'chain 'C' and resid 166 through 168' Processing helix chain 'C' and resid 177 through 180 No H-bonds generated for 'chain 'C' and resid 177 through 180' Processing helix chain 'C' and resid 278 through 291 Processing sheet with id= A, first strand: chain 'A' and resid 522 through 527 removed outlier: 6.318A pdb=" N GLN A 554 " --> pdb=" O LEU A 523 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N LEU A 525 " --> pdb=" O GLN A 554 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N TYR A 556 " --> pdb=" O LEU A 525 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N VAL A 527 " --> pdb=" O TYR A 556 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N GLU A 558 " --> pdb=" O VAL A 527 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 590 through 593 removed outlier: 3.631A pdb=" N LEU A 598 " --> pdb=" O ASP A 593 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 681 through 685 Processing sheet with id= D, first strand: chain 'A' and resid 775 through 777 Processing sheet with id= E, first strand: chain 'B' and resid 60 through 62 Processing sheet with id= F, first strand: chain 'B' and resid 89 through 91 Processing sheet with id= G, first strand: chain 'C' and resid 110 through 113 removed outlier: 4.512A pdb=" N HIS C 233 " --> pdb=" O GLU C 198 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'C' and resid 124 through 127 removed outlier: 8.702A pdb=" N MET C 133 " --> pdb=" O SER C 269 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N GLU C 271 " --> pdb=" O MET C 133 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N CYS C 135 " --> pdb=" O GLU C 271 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N ARG C 273 " --> pdb=" O CYS C 135 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N LEU C 257 " --> pdb=" O LEU C 265 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N ARG C 267 " --> pdb=" O ILE C 255 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ILE C 255 " --> pdb=" O ARG C 267 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N SER C 269 " --> pdb=" O THR C 253 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR C 253 " --> pdb=" O SER C 269 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N GLU C 271 " --> pdb=" O ILE C 251 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N ILE C 251 " --> pdb=" O GLU C 271 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ALA C 161 " --> pdb=" O HIS C 214 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N HIS C 214 " --> pdb=" O ALA C 161 " (cutoff:3.500A) 342 hydrogen bonds defined for protein. 945 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: 3.01 Time building geometry restraints manager: 4.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.98 - 1.14: 8267 1.14 - 1.31: 1437 1.31 - 1.48: 3383 1.48 - 1.64: 3673 1.64 - 1.81: 85 Bond restraints: 16845 Sorted by residual: bond pdb=" N ARG A 424 " pdb=" H ARG A 424 " ideal model delta sigma weight residual 0.860 1.023 -0.163 2.00e-02 2.50e+03 6.68e+01 bond pdb=" N THR A 741 " pdb=" H THR A 741 " ideal model delta sigma weight residual 0.860 1.023 -0.163 2.00e-02 2.50e+03 6.65e+01 bond pdb=" N GLU A 452 " pdb=" H GLU A 452 " ideal model delta sigma weight residual 0.860 1.023 -0.163 2.00e-02 2.50e+03 6.64e+01 bond pdb=" N THR A 842 " pdb=" H THR A 842 " ideal model delta sigma weight residual 0.860 1.023 -0.163 2.00e-02 2.50e+03 6.64e+01 bond pdb=" N LEU A 849 " pdb=" H LEU A 849 " ideal model delta sigma weight residual 0.860 1.023 -0.163 2.00e-02 2.50e+03 6.64e+01 ... (remaining 16840 not shown) Histogram of bond angle deviations from ideal: 98.11 - 105.28: 175 105.28 - 112.46: 19201 112.46 - 119.64: 4530 119.64 - 126.82: 6424 126.82 - 134.00: 88 Bond angle restraints: 30418 Sorted by residual: angle pdb=" N GLN B 114 " pdb=" CA GLN B 114 " pdb=" CB GLN B 114 " ideal model delta sigma weight residual 113.65 110.17 3.48 1.47e+00 4.63e-01 5.59e+00 angle pdb=" N ILE A 289 " pdb=" CA ILE A 289 " pdb=" C ILE A 289 " ideal model delta sigma weight residual 110.23 108.14 2.09 1.04e+00 9.25e-01 4.05e+00 angle pdb=" HE2 MET B 144 " pdb=" CE MET B 144 " pdb=" HE3 MET B 144 " ideal model delta sigma weight residual 110.00 115.62 -5.62 3.00e+00 1.11e-01 3.50e+00 angle pdb=" CA VAL A 740 " pdb=" C VAL A 740 " pdb=" N THR A 741 " ideal model delta sigma weight residual 116.60 119.20 -2.60 1.45e+00 4.76e-01 3.21e+00 angle pdb=" C PRO A 745 " pdb=" N LEU A 746 " pdb=" CA LEU A 746 " ideal model delta sigma weight residual 120.79 123.28 -2.49 1.39e+00 5.18e-01 3.20e+00 ... (remaining 30413 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.91: 7374 16.91 - 33.82: 387 33.82 - 50.73: 133 50.73 - 67.64: 37 67.64 - 84.55: 5 Dihedral angle restraints: 7936 sinusoidal: 4370 harmonic: 3566 Sorted by residual: dihedral pdb=" CA CYS C 229 " pdb=" CB CYS C 229 " pdb=" SG CYS C 229 " pdb=" HG CYS C 229 " ideal model delta sinusoidal sigma weight residual -60.00 -119.95 59.95 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA ARG C 209 " pdb=" CB ARG C 209 " pdb=" CG ARG C 209 " pdb=" CD ARG C 209 " ideal model delta sinusoidal sigma weight residual 60.00 116.28 -56.28 3 1.50e+01 4.44e-03 9.39e+00 dihedral pdb=" CA ARG A 155 " pdb=" CB ARG A 155 " pdb=" CG ARG A 155 " pdb=" CD ARG A 155 " ideal model delta sinusoidal sigma weight residual -60.00 -114.37 54.37 3 1.50e+01 4.44e-03 9.28e+00 ... (remaining 7933 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 828 0.030 - 0.061: 307 0.061 - 0.091: 74 0.091 - 0.121: 41 0.121 - 0.152: 10 Chirality restraints: 1260 Sorted by residual: chirality pdb=" CA ILE B 34 " pdb=" N ILE B 34 " pdb=" C ILE B 34 " pdb=" CB ILE B 34 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.75e-01 chirality pdb=" CA ILE A 444 " pdb=" N ILE A 444 " pdb=" C ILE A 444 " pdb=" CB ILE A 444 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.10e-01 chirality pdb=" CA ILE A 289 " pdb=" N ILE A 289 " pdb=" C ILE A 289 " pdb=" CB ILE A 289 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.59e-01 ... (remaining 1257 not shown) Planarity restraints: 2476 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU A 306 " 0.029 5.00e-02 4.00e+02 4.43e-02 3.15e+00 pdb=" N PRO A 307 " -0.077 5.00e-02 4.00e+02 pdb=" CA PRO A 307 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO A 307 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 734 " -0.121 9.50e-02 1.11e+02 4.04e-02 1.81e+00 pdb=" NE ARG A 734 " 0.008 2.00e-02 2.50e+03 pdb=" CZ ARG A 734 " -0.002 2.00e-02 2.50e+03 pdb=" NH1 ARG A 734 " -0.001 2.00e-02 2.50e+03 pdb=" NH2 ARG A 734 " -0.001 2.00e-02 2.50e+03 pdb="HH11 ARG A 734 " 0.002 2.00e-02 2.50e+03 pdb="HH12 ARG A 734 " 0.001 2.00e-02 2.50e+03 pdb="HH21 ARG A 734 " -0.001 2.00e-02 2.50e+03 pdb="HH22 ARG A 734 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE A 288 " 0.006 2.00e-02 2.50e+03 1.29e-02 1.67e+00 pdb=" C ILE A 288 " -0.022 2.00e-02 2.50e+03 pdb=" O ILE A 288 " 0.008 2.00e-02 2.50e+03 pdb=" N ILE A 289 " 0.007 2.00e-02 2.50e+03 ... (remaining 2473 not shown) Histogram of nonbonded interaction distances: 1.43 - 2.06: 563 2.06 - 2.70: 23903 2.70 - 3.33: 49707 3.33 - 3.97: 63456 3.97 - 4.60: 95321 Nonbonded interactions: 232950 Sorted by model distance: nonbonded pdb="HE21 GLN A 410 " pdb=" O GLU A 415 " model vdw 1.428 1.850 nonbonded pdb=" H SER B 118 " pdb=" OE1 GLU B 121 " model vdw 1.514 1.850 nonbonded pdb=" O LEU A 770 " pdb=" HG1 THR A 774 " model vdw 1.523 1.850 nonbonded pdb=" OE1 GLU A 860 " pdb=" HE ARG A 861 " model vdw 1.565 1.850 nonbonded pdb="HH12 ARG A 424 " pdb=" O PHE A 467 " model vdw 1.569 1.850 ... (remaining 232945 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: 5 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.50 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will not be refined Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.000 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: 0.090 Extract box with map and model: 0.380 Check model and map are aligned: 0.020 Set scattering table: 0.040 Process input model: 19.670 Find NCS groups from input model: 0.100 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:0.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:15.540 Internal consistency checks: 0.000 Total: 36.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5449 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 : 0.002 0.035 8549 Z= 0.151 Angle : 0.503 4.124 11554 Z= 0.280 Chirality : 0.038 0.152 1260 Planarity : 0.005 0.053 1505 Dihedral : 10.788 77.455 3280 Min Nonbonded Distance : 2.285 Molprobity Statistics. All-atom Clashscore : 0.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 0.21 % Allowed : 2.44 % Favored : 97.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.56 (0.25), residues: 1017 helix: -0.35 (0.21), residues: 483 sheet: -0.58 (0.47), residues: 117 loop : -0.07 (0.32), residues: 417 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG C 267 TYR 0.017 0.001 TYR A 494 PHE 0.017 0.001 PHE A 730 TRP 0.011 0.001 TRP A 791 HIS 0.004 0.001 HIS C 168 *********************** REFINEMENT MACRO_CYCLE 1 OF 5 ************************* ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 248 time to evaluate : 0.743 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 311 LYS cc_start: 0.9056 (mttt) cc_final: 0.8453 (mmmt) REVERT: A 349 TYR cc_start: 0.6653 (t80) cc_final: 0.6254 (t80) REVERT: A 450 ILE cc_start: 0.8501 (mt) cc_final: 0.8119 (mt) REVERT: A 458 LEU cc_start: 0.7490 (tp) cc_final: 0.7273 (tt) REVERT: A 538 VAL cc_start: 0.8027 (t) cc_final: 0.7448 (p) REVERT: A 550 ASP cc_start: 0.6996 (m-30) cc_final: 0.6543 (t70) REVERT: A 653 ASP cc_start: 0.8121 (m-30) cc_final: 0.7392 (t0) REVERT: A 753 GLU cc_start: 0.7407 (mp0) cc_final: 0.7135 (mp0) REVERT: B 59 ILE cc_start: 0.3158 (mm) cc_final: 0.2899 (mm) REVERT: C 169 MET cc_start: 0.6919 (mtp) cc_final: 0.6361 (ptt) REVERT: C 243 MET cc_start: 0.8157 (mtp) cc_final: 0.7851 (mpp) REVERT: C 264 LEU cc_start: 0.7474 (tp) cc_final: 0.6598 (tp) outliers start: 2 outliers final: 0 residues processed: 249 average time/residue: 0.5229 time to fit residues: 165.8115 Evaluate side-chains 160 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 160 time to evaluate : 0.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 49 optimal weight: 20.0000 chunk 97 optimal weight: 9.9990 chunk 53 optimal weight: 9.9990 chunk 5 optimal weight: 6.9990 chunk 33 optimal weight: 9.9990 chunk 65 optimal weight: 20.0000 chunk 62 optimal weight: 7.9990 chunk 51 optimal weight: 8.9990 chunk 100 optimal weight: 9.9990 chunk 38 optimal weight: 7.9990 chunk 61 optimal weight: 10.0000 overall best weight: 8.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 13 GLN B 21 GLN B 98 GLN C 288 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5973 moved from start: 0.3818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 8549 Z= 0.254 Angle : 0.567 4.472 11554 Z= 0.310 Chirality : 0.039 0.159 1260 Planarity : 0.005 0.046 1505 Dihedral : 4.683 66.297 1146 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 1.27 % Allowed : 7.75 % Favored : 90.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.26), residues: 1017 helix: 0.48 (0.23), residues: 483 sheet: -0.55 (0.49), residues: 117 loop : 0.16 (0.32), residues: 417 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 17 TYR 0.014 0.002 TYR B 86 PHE 0.025 0.002 PHE B 52 TRP 0.010 0.001 TRP A 791 HIS 0.006 0.001 HIS B 85 *********************** REFINEMENT MACRO_CYCLE 2 OF 5 ************************* ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 156 time to evaluate : 0.783 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 502 TYR cc_start: 0.7327 (t80) cc_final: 0.7091 (m-80) REVERT: A 545 MET cc_start: 0.6470 (tpp) cc_final: 0.6158 (tpp) REVERT: A 550 ASP cc_start: 0.7127 (m-30) cc_final: 0.6826 (t70) REVERT: A 680 PHE cc_start: 0.8121 (m-80) cc_final: 0.7841 (m-80) REVERT: A 825 MET cc_start: 0.2600 (mtt) cc_final: 0.2221 (mtt) REVERT: C 169 MET cc_start: 0.6725 (mtp) cc_final: 0.6434 (ptm) REVERT: C 243 MET cc_start: 0.8239 (mtp) cc_final: 0.7897 (mpp) outliers start: 12 outliers final: 9 residues processed: 164 average time/residue: 0.2845 time to fit residues: 63.9951 Evaluate side-chains 136 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 127 time to evaluate : 0.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 325 ILE Chi-restraints excluded: chain A residue 530 ASP Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 125 HIS Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 ASN Chi-restraints excluded: chain C residue 275 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 45 optimal weight: 3.9990 chunk 74 optimal weight: 9.9990 chunk 27 optimal weight: 10.0000 chunk 64 optimal weight: 10.0000 chunk 17 optimal weight: 8.9990 chunk 36 optimal weight: 20.0000 chunk 96 optimal weight: 20.0000 chunk 12 optimal weight: 1.9990 chunk 79 optimal weight: 9.9990 chunk 32 optimal weight: 30.0000 chunk 68 optimal weight: 10.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 98 GLN C 131 ASN C 144 GLN C 239 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6121 moved from start: 0.4816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8549 Z= 0.210 Angle : 0.540 4.889 11554 Z= 0.289 Chirality : 0.038 0.143 1260 Planarity : 0.004 0.041 1505 Dihedral : 4.505 56.046 1146 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 2.02 % Allowed : 8.49 % Favored : 89.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.27), residues: 1017 helix: 0.75 (0.23), residues: 485 sheet: -0.91 (0.47), residues: 117 loop : 0.38 (0.32), residues: 415 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG A 505 TYR 0.059 0.002 TYR A 502 PHE 0.018 0.002 PHE A 583 TRP 0.008 0.001 TRP A 791 HIS 0.010 0.001 HIS B 85 *********************** REFINEMENT MACRO_CYCLE 3 OF 5 ************************* ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 132 time to evaluate : 0.427 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 376 LYS cc_start: 0.9039 (tttt) cc_final: 0.8724 (ttmt) REVERT: A 457 VAL cc_start: 0.6574 (t) cc_final: 0.6263 (p) REVERT: A 476 SER cc_start: 0.8234 (t) cc_final: 0.7547 (m) REVERT: A 550 ASP cc_start: 0.7422 (m-30) cc_final: 0.7178 (t70) REVERT: A 573 GLU cc_start: 0.7830 (tt0) cc_final: 0.7111 (tp30) REVERT: A 635 MET cc_start: 0.7665 (mmp) cc_final: 0.7387 (mmp) REVERT: A 680 PHE cc_start: 0.8179 (m-80) cc_final: 0.7801 (m-80) REVERT: A 825 MET cc_start: 0.2825 (mtt) cc_final: 0.2293 (mtt) REVERT: C 243 MET cc_start: 0.8089 (mtp) cc_final: 0.7826 (mpp) outliers start: 19 outliers final: 18 residues processed: 142 average time/residue: 0.2260 time to fit residues: 43.7590 Evaluate side-chains 144 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 126 time to evaluate : 0.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 288 ILE Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 347 ILE Chi-restraints excluded: chain A residue 426 ASP Chi-restraints excluded: chain A residue 510 LEU Chi-restraints excluded: chain A residue 530 ASP Chi-restraints excluded: chain A residue 531 HIS Chi-restraints excluded: chain A residue 653 ASP Chi-restraints excluded: chain B residue 69 VAL Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 125 HIS Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 239 ASN Chi-restraints excluded: chain C residue 260 SER Chi-restraints excluded: chain C residue 275 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 90 optimal weight: 40.0000 chunk 77 optimal weight: 8.9990 chunk 18 optimal weight: 9.9990 chunk 39 optimal weight: 10.0000 chunk 12 optimal weight: 9.9990 chunk 93 optimal weight: 30.0000 chunk 9 optimal weight: 10.0000 chunk 87 optimal weight: 50.0000 chunk 42 optimal weight: 9.9990 chunk 60 optimal weight: 50.0000 chunk 71 optimal weight: 9.9990 overall best weight: 9.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 625 ASN B 98 GLN B 112 ASN C 115 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6337 moved from start: 0.5881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 8549 Z= 0.303 Angle : 0.575 5.080 11554 Z= 0.316 Chirality : 0.039 0.148 1260 Planarity : 0.005 0.039 1505 Dihedral : 4.554 32.685 1146 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 2.55 % Allowed : 10.19 % Favored : 87.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.26), residues: 1017 helix: 0.47 (0.23), residues: 482 sheet: -0.93 (0.48), residues: 117 loop : 0.15 (0.32), residues: 418 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 17 TYR 0.024 0.002 TYR C 126 PHE 0.019 0.002 PHE A 612 TRP 0.008 0.002 TRP A 791 HIS 0.006 0.002 HIS C 168 *********************** REFINEMENT MACRO_CYCLE 4 OF 5 ************************* ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 137 time to evaluate : 0.434 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 376 LYS cc_start: 0.9013 (tttt) cc_final: 0.8802 (ttpp) REVERT: A 476 SER cc_start: 0.8664 (t) cc_final: 0.8408 (m) REVERT: A 502 TYR cc_start: 0.6977 (m-80) cc_final: 0.6497 (m-80) REVERT: A 573 GLU cc_start: 0.8006 (tt0) cc_final: 0.7261 (tp30) REVERT: A 635 MET cc_start: 0.7943 (mmp) cc_final: 0.7706 (mmp) REVERT: A 693 MET cc_start: 0.6604 (mmm) cc_final: 0.6345 (mmm) REVERT: A 825 MET cc_start: 0.3108 (mtt) cc_final: 0.2565 (mtt) REVERT: B 79 LYS cc_start: 0.7744 (tptt) cc_final: 0.7204 (ttmt) REVERT: C 243 MET cc_start: 0.8080 (mtp) cc_final: 0.7728 (mpp) outliers start: 24 outliers final: 21 residues processed: 151 average time/residue: 0.2304 time to fit residues: 46.7928 Evaluate side-chains 142 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 121 time to evaluate : 0.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 290 VAL Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 325 ILE Chi-restraints excluded: chain A residue 347 ILE Chi-restraints excluded: chain A residue 426 ASP Chi-restraints excluded: chain A residue 510 LEU Chi-restraints excluded: chain A residue 522 TYR Chi-restraints excluded: chain A residue 530 ASP Chi-restraints excluded: chain A residue 653 ASP Chi-restraints excluded: chain A residue 713 PHE Chi-restraints excluded: chain B residue 69 VAL Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 104 SER Chi-restraints excluded: chain B residue 108 ILE Chi-restraints excluded: chain B residue 125 HIS Chi-restraints excluded: chain B residue 140 THR Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 260 SER Chi-restraints excluded: chain C residue 275 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 12 optimal weight: 8.9990 chunk 45 optimal weight: 20.0000 chunk 55 optimal weight: 8.9990 chunk 40 optimal weight: 7.9990 chunk 78 optimal weight: 4.9990 chunk 81 optimal weight: 4.9990 chunk 26 optimal weight: 6.9990 chunk 70 optimal weight: 0.6980 chunk 61 optimal weight: 40.0000 chunk 56 optimal weight: 1.9990 chunk 66 optimal weight: 50.0000 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6297 moved from start: 0.6197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8549 Z= 0.166 Angle : 0.499 4.503 11554 Z= 0.263 Chirality : 0.038 0.161 1260 Planarity : 0.004 0.082 1505 Dihedral : 4.247 21.778 1146 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 1.91 % Allowed : 11.89 % Favored : 86.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.27), residues: 1017 helix: 0.88 (0.23), residues: 480 sheet: -0.87 (0.49), residues: 117 loop : 0.28 (0.32), residues: 420 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG A 505 TYR 0.011 0.001 TYR B 99 PHE 0.014 0.001 PHE B 76 TRP 0.011 0.001 TRP B 139 HIS 0.007 0.001 HIS B 85 *********************** REFINEMENT MACRO_CYCLE 5 OF 5 ************************* ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2034 Ramachandran restraints generated. 1017 Oldfield, 0 Emsley, 1017 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 126 time to evaluate : 0.404 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 476 SER cc_start: 0.8426 (t) cc_final: 0.8162 (m) REVERT: A 495 TYR cc_start: 0.6922 (OUTLIER) cc_final: 0.6422 (t80) REVERT: A 573 GLU cc_start: 0.7965 (tt0) cc_final: 0.7272 (tp30) REVERT: A 680 PHE cc_start: 0.7576 (m-80) cc_final: 0.7159 (m-10) REVERT: A 693 MET cc_start: 0.6658 (mmm) cc_final: 0.6415 (mmm) REVERT: A 825 MET cc_start: 0.3292 (mtt) cc_final: 0.2778 (mtt) REVERT: B 79 LYS cc_start: 0.7687 (tptt) cc_final: 0.7192 (ttmt) REVERT: C 169 MET cc_start: 0.6479 (ttt) cc_final: 0.6153 (ttt) REVERT: C 243 MET cc_start: 0.8211 (mtp) cc_final: 0.7989 (mpp) outliers start: 18 outliers final: 12 residues processed: 136 average time/residue: 0.2086 time to fit residues: 38.4091 Evaluate side-chains 135 residues out of total 942 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 122 time to evaluate : 0.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 347 ILE Chi-restraints excluded: chain A residue 426 ASP Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 510 LEU Chi-restraints excluded: chain A residue 522 TYR Chi-restraints excluded: chain A residue 530 ASP Chi-restraints excluded: chain A residue 653 ASP Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 125 HIS Chi-restraints excluded: chain C residue 275 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 102 random chunks: chunk 33 optimal weight: 0.0670 chunk 7 optimal weight: 9.9990 chunk 70 optimal weight: 10.0000 chunk 1 optimal weight: 4.9990 chunk 11 optimal weight: 1.9990 chunk 92 optimal weight: 50.0000 chunk 51 optimal weight: 50.0000 chunk 90 optimal weight: 40.0000 chunk 100 optimal weight: 5.9990 chunk 85 optimal weight: 0.9990 chunk 80 optimal weight: 10.0000 overall best weight: 2.8126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 490 ASN A 497 ASN B 98 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6282 moved from start: 0.6345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 8549 Z= 0.149 Angle : 0.482 5.242 11554 Z= 0.251 Chirality : 0.038 0.145 1260 Planarity : 0.004 0.047 1505 Dihedral : 3.998 16.653 1146 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 1.59 % Allowed : 12.10 % Favored : 86.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.27), residues: 1017 helix: 1.19 (0.24), residues: 480 sheet: -0.87 (0.49), residues: 117 loop : 0.45 (0.32), residues: 420 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 505 TYR 0.016 0.001 TYR A 502 PHE 0.011 0.001 PHE A 612 TRP 0.012 0.001 TRP B 139 HIS 0.005 0.001 HIS B 85 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 974.46 seconds wall clock time: 17 minutes 27.77 seconds (1047.77 seconds total)