Starting phenix.real_space_refine on Wed Mar 20 23:15:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.82 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7nj7_12375/03_2024/7nj7_12375.pdb" } resolution = 4.82 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= 0.027 sd= 0.261 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: 6 Type Number sf(0) Gaussians P 23 5.49 5 S 106 5.16 5 C 9336 2.51 5 N 2604 2.21 5 O 2881 1.98 5 H 13868 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "F TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 28818 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 11524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 716, 11524 Classifications: {'peptide': 716} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 31, 'TRANS': 684} Chain: "B" Number of atoms: 11704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 735, 11704 Classifications: {'peptide': 735} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 32, 'TRANS': 702} Chain breaks: 1 Chain: "C" Number of atoms: 4075 Number of conformers: 1 Conformer: "" Number of residues, atoms: 249, 4075 Classifications: {'peptide': 249} Modifications used: {'NH3': 1} Link IDs: {'PTRANS': 12, 'TRANS': 236} Chain: "E" Number of atoms: 255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 255 Classifications: {'RNA': 8} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 2, 'rna3p_pyr': 4} Link IDs: {'rna2p': 1, 'rna3p': 6} Chain: "D" Number of atoms: 491 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 491 Classifications: {'RNA': 15} Modifications used: {'3*END': 1, 'rna2p_pur': 3, 'rna2p_pyr': 1, 'rna3p_pur': 8, 'rna3p_pyr': 3} Link IDs: {'rna2p': 3, 'rna3p': 11} Chain: "F" Number of atoms: 769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 769 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 2, 'TRANS': 94} Chain breaks: 3 Time building chain proxies: 13.05, per 1000 atoms: 0.45 Number of scatterers: 28818 At special positions: 0 Unit cell: (102, 112, 174, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 106 16.00 P 23 15.00 O 2881 8.00 N 2604 7.00 C 9336 6.00 H 13868 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.02 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: 23.21 Conformation dependent library (CDL) restraints added in 3.3 seconds 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3390 Finding SS restraints... Secondary structure from input PDB file: 76 helices and 18 sheets defined 49.7% alpha, 14.2% beta 4 base pairs and 15 stacking pairs defined. Time for finding SS restraints: 13.21 Creating SS restraints... Processing helix chain 'A' and resid 1 through 8 removed outlier: 4.140A pdb=" N VAL A 5 " --> pdb=" O MET A 1 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 24 removed outlier: 4.006A pdb=" N TYR A 24 " --> pdb=" O ALA A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 50 Processing helix chain 'A' and resid 83 through 99 Processing helix chain 'A' and resid 126 through 138 removed outlier: 3.692A pdb=" N TYR A 130 " --> pdb=" O GLU A 126 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N LEU A 132 " --> pdb=" O HIS A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 160 No H-bonds generated for 'chain 'A' and resid 158 through 160' Processing helix chain 'A' and resid 164 through 186 removed outlier: 3.793A pdb=" N ARG A 168 " --> pdb=" O ASP A 164 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N SER A 184 " --> pdb=" O GLN A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 192 removed outlier: 4.431A pdb=" N ARG A 192 " --> pdb=" O TRP A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 209 through 217 Processing helix chain 'A' and resid 225 through 236 Processing helix chain 'A' and resid 240 through 249 removed outlier: 3.947A pdb=" N GLY A 244 " --> pdb=" O GLY A 240 " (cutoff:3.500A) Processing helix chain 'A' and resid 302 through 313 Processing helix chain 'A' and resid 330 through 351 removed outlier: 3.638A pdb=" N TYR A 334 " --> pdb=" O ILE A 330 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 370 Processing helix chain 'A' and resid 380 through 384 Processing helix chain 'A' and resid 405 through 415 Processing helix chain 'A' and resid 433 through 452 removed outlier: 4.635A pdb=" N HIS A 452 " --> pdb=" O ALA A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 453 through 476 Processing helix chain 'A' and resid 533 through 538 removed outlier: 3.972A pdb=" N GLU A 538 " --> pdb=" O HIS A 535 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 579 Processing helix chain 'A' and resid 582 through 601 removed outlier: 3.732A pdb=" N LEU A 586 " --> pdb=" O ARG A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 607 through 614 Processing helix chain 'A' and resid 632 through 650 Processing helix chain 'A' and resid 652 through 674 removed outlier: 3.778A pdb=" N LEU A 665 " --> pdb=" O GLU A 661 " (cutoff:3.500A) Processing helix chain 'A' and resid 682 through 692 removed outlier: 3.529A pdb=" N LEU A 686 " --> pdb=" O ASP A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 697 through 714 Processing helix chain 'B' and resid 5 through 11 Processing helix chain 'B' and resid 14 through 22 removed outlier: 5.827A pdb=" N SER B 19 " --> pdb=" O ASN B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 35 through 49 Processing helix chain 'B' and resid 84 through 99 Processing helix chain 'B' and resid 101 through 117 Processing helix chain 'B' and resid 118 through 124 removed outlier: 3.588A pdb=" N LYS B 121 " --> pdb=" O ARG B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 138 through 154 Processing helix chain 'B' and resid 156 through 161 Processing helix chain 'B' and resid 162 through 174 removed outlier: 3.508A pdb=" N MET B 174 " --> pdb=" O VAL B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 214 through 222 Processing helix chain 'B' and resid 248 through 264 Processing helix chain 'B' and resid 274 through 293 Processing helix chain 'B' and resid 309 through 313 removed outlier: 3.594A pdb=" N ASN B 312 " --> pdb=" O TRP B 309 " (cutoff:3.500A) Processing helix chain 'B' and resid 314 through 326 Processing helix chain 'B' and resid 330 through 346 removed outlier: 4.510A pdb=" N ALA B 340 " --> pdb=" O VAL B 336 " (cutoff:3.500A) Proline residue: B 341 - end of helix removed outlier: 3.616A pdb=" N ASN B 346 " --> pdb=" O ILE B 342 " (cutoff:3.500A) Processing helix chain 'B' and resid 371 through 375 removed outlier: 4.036A pdb=" N ALA B 374 " --> pdb=" O GLU B 371 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 393 Processing helix chain 'B' and resid 412 through 426 Processing helix chain 'B' and resid 455 through 472 Processing helix chain 'B' and resid 508 through 513 removed outlier: 4.330A pdb=" N GLY B 513 " --> pdb=" O PRO B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 518 through 536 Processing helix chain 'B' and resid 540 through 560 Processing helix chain 'B' and resid 572 through 583 Processing helix chain 'B' and resid 585 through 589 Processing helix chain 'B' and resid 590 through 594 Processing helix chain 'B' and resid 600 through 604 removed outlier: 3.977A pdb=" N LEU B 604 " --> pdb=" O ILE B 601 " (cutoff:3.500A) Processing helix chain 'B' and resid 607 through 612 Processing helix chain 'B' and resid 613 through 616 Processing helix chain 'B' and resid 617 through 625 Processing helix chain 'B' and resid 672 through 677 removed outlier: 3.893A pdb=" N LEU B 675 " --> pdb=" O ARG B 672 " (cutoff:3.500A) Processing helix chain 'B' and resid 680 through 700 removed outlier: 4.108A pdb=" N GLU B 684 " --> pdb=" O ARG B 680 " (cutoff:3.500A) Processing helix chain 'B' and resid 701 through 704 removed outlier: 4.237A pdb=" N SER B 704 " --> pdb=" O PRO B 701 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 701 through 704' Processing helix chain 'B' and resid 713 through 732 removed outlier: 3.522A pdb=" N ALA B 717 " --> pdb=" O SER B 713 " (cutoff:3.500A) Processing helix chain 'B' and resid 736 through 756 Processing helix chain 'C' and resid 2 through 13 removed outlier: 3.747A pdb=" N GLN C 13 " --> pdb=" O ASP C 9 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 23 Processing helix chain 'C' and resid 27 through 34 Processing helix chain 'C' and resid 42 through 51 removed outlier: 3.585A pdb=" N ARG C 46 " --> pdb=" O ASN C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 66 Processing helix chain 'C' and resid 93 through 100 Processing helix chain 'C' and resid 107 through 109 No H-bonds generated for 'chain 'C' and resid 107 through 109' Processing helix chain 'C' and resid 110 through 115 Processing helix chain 'C' and resid 115 through 127 Processing helix chain 'C' and resid 155 through 168 removed outlier: 3.659A pdb=" N ASP C 161 " --> pdb=" O LYS C 157 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N VAL C 162 " --> pdb=" O GLU C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 199 through 212 Processing helix chain 'C' and resid 225 through 230 removed outlier: 3.618A pdb=" N GLU C 230 " --> pdb=" O SER C 226 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 236 Processing helix chain 'F' and resid 62 through 65 Processing helix chain 'F' and resid 87 through 91 Processing sheet with id=AA1, first strand: chain 'A' and resid 76 through 78 removed outlier: 3.514A pdb=" N HIS A 144 " --> pdb=" O PHE A 117 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU A 119 " --> pdb=" O HIS A 144 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N HIS A 146 " --> pdb=" O GLU A 119 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE A 147 " --> pdb=" O MET A 155 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N MET A 155 " --> pdb=" O ILE A 147 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 258 through 259 removed outlier: 3.815A pdb=" N TYR B 483 " --> pdb=" O THR B 303 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 290 through 291 removed outlier: 3.537A pdb=" N LEU A 290 " --> pdb=" O LEU A 500 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N MET A 485 " --> pdb=" O TYR A 501 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N PHE A 503 " --> pdb=" O ILE A 483 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ILE A 483 " --> pdb=" O PHE A 503 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILE A 505 " --> pdb=" O GLN A 481 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N GLN A 481 " --> pdb=" O ILE A 505 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N LYS A 358 " --> pdb=" O LEU A 482 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 317 through 324 removed outlier: 11.690A pdb=" N LYS A 318 " --> pdb=" O MET A 548 " (cutoff:3.500A) removed outlier: 11.079A pdb=" N MET A 548 " --> pdb=" O LYS A 318 " (cutoff:3.500A) removed outlier: 8.861A pdb=" N GLY A 546 " --> pdb=" O PRO A 320 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N VAL A 322 " --> pdb=" O GLU A 544 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N GLU A 544 " --> pdb=" O VAL A 322 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N MET A 561 " --> pdb=" O ILE A 545 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ASP A 547 " --> pdb=" O ARG A 559 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ARG A 559 " --> pdb=" O ASP A 547 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N TYR A 501 " --> pdb=" O PHE A 525 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N MET A 485 " --> pdb=" O TYR A 501 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N PHE A 503 " --> pdb=" O ILE A 483 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ILE A 483 " --> pdb=" O PHE A 503 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILE A 505 " --> pdb=" O GLN A 481 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N GLN A 481 " --> pdb=" O ILE A 505 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 377 through 378 removed outlier: 6.174A pdb=" N GLU A 377 " --> pdb=" O ARG B 365 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N GLN B 367 " --> pdb=" O GLU A 377 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 627 through 631 removed outlier: 3.517A pdb=" N GLY A 622 " --> pdb=" O GLU A 629 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N GLY A 631 " --> pdb=" O PRO A 620 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 54 through 57 Processing sheet with id=AA8, first strand: chain 'B' and resid 128 through 130 Processing sheet with id=AA9, first strand: chain 'B' and resid 178 through 183 Processing sheet with id=AB1, first strand: chain 'B' and resid 240 through 243 removed outlier: 6.634A pdb=" N LEU B 224 " --> pdb=" O ARG B 350 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 489 through 492 removed outlier: 4.810A pdb=" N PHE B 496 " --> pdb=" O VAL B 502 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 642 through 645 removed outlier: 3.520A pdb=" N LYS B 653 " --> pdb=" O MET B 645 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 57 through 59 removed outlier: 5.617A pdb=" N THR C 81 " --> pdb=" O MET C 90 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 129 through 135 removed outlier: 5.973A pdb=" N PHE C 130 " --> pdb=" O THR C 245 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N THR C 245 " --> pdb=" O PHE C 130 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N MET C 243 " --> pdb=" O PRO C 132 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 141 through 146 Processing sheet with id=AB7, first strand: chain 'F' and resid 4 through 7 Processing sheet with id=AB8, first strand: chain 'F' and resid 10 through 11 removed outlier: 6.836A pdb=" N MET F 34 " --> pdb=" O ARG F 50 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ARG F 50 " --> pdb=" O MET F 34 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N TRP F 36 " --> pdb=" O VAL F 48 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL F 48 " --> pdb=" O TRP F 36 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 97 through 98 727 hydrogen bonds defined for protein. 1986 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 10 hydrogen bonds 20 hydrogen bond angles 0 basepair planarities 4 basepair parallelities 15 stacking parallelities Total time for adding SS restraints: 11.37 Time building geometry restraints manager: 24.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 13841 1.03 - 1.23: 426 1.23 - 1.43: 6047 1.43 - 1.63: 8669 1.63 - 1.83: 183 Bond restraints: 29166 Sorted by residual: bond pdb=" CD ARG F 67 " pdb=" NE ARG F 67 " ideal model delta sigma weight residual 1.458 1.511 -0.053 1.40e-02 5.10e+03 1.41e+01 bond pdb=" CD ARG F 61 " pdb=" NE ARG F 61 " ideal model delta sigma weight residual 1.458 1.506 -0.048 1.40e-02 5.10e+03 1.16e+01 bond pdb=" CD ARG F 72 " pdb=" NE ARG F 72 " ideal model delta sigma weight residual 1.458 1.506 -0.048 1.40e-02 5.10e+03 1.15e+01 bond pdb=" CD ARG F 50 " pdb=" NE ARG F 50 " ideal model delta sigma weight residual 1.458 1.502 -0.044 1.40e-02 5.10e+03 9.97e+00 bond pdb=" CD ARG F 19 " pdb=" NE ARG F 19 " ideal model delta sigma weight residual 1.458 1.502 -0.044 1.40e-02 5.10e+03 9.84e+00 ... (remaining 29161 not shown) Histogram of bond angle deviations from ideal: 79.81 - 91.60: 4 91.60 - 103.39: 213 103.39 - 115.17: 36407 115.17 - 126.96: 15468 126.96 - 138.75: 237 Bond angle restraints: 52329 Sorted by residual: angle pdb=" NZ LYS A 113 " pdb=" CE LYS A 113 " pdb=" HE3 LYS A 113 " ideal model delta sigma weight residual 108.00 79.81 28.19 3.00e+00 1.11e-01 8.83e+01 angle pdb=" NZ LYS A 113 " pdb=" CE LYS A 113 " pdb=" HE2 LYS A 113 " ideal model delta sigma weight residual 108.00 80.32 27.68 3.00e+00 1.11e-01 8.52e+01 angle pdb=" CD LYS A 113 " pdb=" CE LYS A 113 " pdb=" HE3 LYS A 113 " ideal model delta sigma weight residual 109.00 81.81 27.19 3.00e+00 1.11e-01 8.22e+01 angle pdb=" CD LYS A 113 " pdb=" CE LYS A 113 " pdb=" HE2 LYS A 113 " ideal model delta sigma weight residual 109.00 82.44 26.56 3.00e+00 1.11e-01 7.84e+01 angle pdb=" CD LYS A 113 " pdb=" CE LYS A 113 " pdb=" NZ LYS A 113 " ideal model delta sigma weight residual 111.90 138.75 -26.85 3.20e+00 9.77e-02 7.04e+01 ... (remaining 52324 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 12579 17.94 - 35.88: 866 35.88 - 53.83: 260 53.83 - 71.77: 88 71.77 - 89.71: 18 Dihedral angle restraints: 13811 sinusoidal: 7748 harmonic: 6063 Sorted by residual: dihedral pdb=" CA ALA F 35 " pdb=" C ALA F 35 " pdb=" N TRP F 36 " pdb=" CA TRP F 36 " ideal model delta harmonic sigma weight residual 180.00 150.85 29.15 0 5.00e+00 4.00e-02 3.40e+01 dihedral pdb=" CA ARG F 72 " pdb=" C ARG F 72 " pdb=" N ASP F 73 " pdb=" CA ASP F 73 " ideal model delta harmonic sigma weight residual 180.00 152.90 27.10 0 5.00e+00 4.00e-02 2.94e+01 dihedral pdb=" CA LYS F 76 " pdb=" C LYS F 76 " pdb=" N ASN F 77 " pdb=" CA ASN F 77 " ideal model delta harmonic sigma weight residual 180.00 153.77 26.23 0 5.00e+00 4.00e-02 2.75e+01 ... (remaining 13808 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 1880 0.050 - 0.100: 295 0.100 - 0.149: 75 0.149 - 0.199: 20 0.199 - 0.249: 6 Chirality restraints: 2276 Sorted by residual: chirality pdb=" CA VAL F 2 " pdb=" N VAL F 2 " pdb=" C VAL F 2 " pdb=" CB VAL F 2 " both_signs ideal model delta sigma weight residual False 2.44 2.69 -0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" CA LEU F 51 " pdb=" N LEU F 51 " pdb=" C LEU F 51 " pdb=" CB LEU F 51 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.39e+00 chirality pdb=" CA SER F 85 " pdb=" N SER F 85 " pdb=" C SER F 85 " pdb=" CB SER F 85 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.17e+00 ... (remaining 2273 not shown) Planarity restraints: 4231 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG F 38 " -0.475 9.50e-02 1.11e+02 2.13e-01 2.83e+01 pdb=" NE ARG F 38 " 0.025 2.00e-02 2.50e+03 pdb=" CZ ARG F 38 " 0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG F 38 " 0.000 2.00e-02 2.50e+03 pdb=" NH2 ARG F 38 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE F 68 " 0.057 2.00e-02 2.50e+03 3.72e-02 2.42e+01 pdb=" CG PHE F 68 " -0.025 2.00e-02 2.50e+03 pdb=" CD1 PHE F 68 " -0.040 2.00e-02 2.50e+03 pdb=" CD2 PHE F 68 " -0.048 2.00e-02 2.50e+03 pdb=" CE1 PHE F 68 " 0.007 2.00e-02 2.50e+03 pdb=" CE2 PHE F 68 " 0.007 2.00e-02 2.50e+03 pdb=" CZ PHE F 68 " 0.043 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR F 95 " 0.062 2.00e-02 2.50e+03 3.22e-02 2.07e+01 pdb=" CG TYR F 95 " -0.026 2.00e-02 2.50e+03 pdb=" CD1 TYR F 95 " -0.031 2.00e-02 2.50e+03 pdb=" CD2 TYR F 95 " -0.025 2.00e-02 2.50e+03 pdb=" CE1 TYR F 95 " -0.011 2.00e-02 2.50e+03 pdb=" CE2 TYR F 95 " -0.016 2.00e-02 2.50e+03 pdb=" CZ TYR F 95 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR F 95 " 0.041 2.00e-02 2.50e+03 ... (remaining 4228 not shown) Histogram of nonbonded interaction distances: 1.57 - 2.17: 1260 2.17 - 2.78: 56237 2.78 - 3.39: 80883 3.39 - 3.99: 105856 3.99 - 4.60: 165095 Nonbonded interactions: 409331 Sorted by model distance: nonbonded pdb=" OD1 ASN A 647 " pdb=" HE1 TRP A 699 " model vdw 1.567 1.850 nonbonded pdb=" OE1 GLU A 153 " pdb=" H GLU A 153 " model vdw 1.569 1.850 nonbonded pdb=" OD1 ASP A 478 " pdb=" HE2 HIS A 510 " model vdw 1.594 1.850 nonbonded pdb=" OD1 ASP B 619 " pdb=" H TYR B 620 " model vdw 1.603 1.850 nonbonded pdb=" OE1 GLU A 141 " pdb=" H GLU A 141 " model vdw 1.621 1.850 ... (remaining 409326 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 0.120 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: 0.440 Extract box with map and model: 2.510 Check model and map are aligned: 0.440 Set scattering table: 0.270 Process input model: 101.500 Find NCS groups from input model: 0.540 Set up NCS constraints: 0.070 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:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 108.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4810 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 0.054 15298 Z= 0.267 Angle : 0.727 26.848 20736 Z= 0.430 Chirality : 0.044 0.249 2276 Planarity : 0.007 0.213 2590 Dihedral : 14.448 89.712 5986 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 8.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.27 % Favored : 95.73 % Rotamer: Outliers : 0.19 % Allowed : 0.94 % Favored : 98.87 % Cbeta Deviations : 0.06 % 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: -0.72 (0.19), residues: 1781 helix: 0.46 (0.19), residues: 786 sheet: -0.72 (0.36), residues: 188 loop : -1.31 (0.20), residues: 807 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP F 36 HIS 0.003 0.001 HIS A 41 PHE 0.057 0.002 PHE F 68 TYR 0.062 0.002 TYR F 95 ARG 0.020 0.001 ARG F 72 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 365 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 362 time to evaluate : 2.349 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: 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: symmetry clash REVERT: A 260 PHE cc_start: 0.6581 (t80) cc_final: 0.6232 (t80) REVERT: A 282 PHE cc_start: 0.7150 (p90) cc_final: 0.6613 (p90) REVERT: A 334 TYR cc_start: 0.7534 (m-80) cc_final: 0.6604 (m-10) REVERT: A 483 ILE cc_start: 0.8212 (mt) cc_final: 0.8010 (tp) REVERT: A 545 ILE cc_start: 0.5896 (pt) cc_final: 0.5581 (pt) REVERT: A 581 MET cc_start: 0.7677 (mtp) cc_final: 0.6826 (mtp) REVERT: A 585 LEU cc_start: 0.7686 (mt) cc_final: 0.7207 (tp) REVERT: A 648 SER cc_start: 0.9248 (t) cc_final: 0.9047 (m) REVERT: A 667 LEU cc_start: 0.8988 (mt) cc_final: 0.8438 (mt) REVERT: B 261 SER cc_start: 0.8474 (m) cc_final: 0.8257 (p) REVERT: B 262 ILE cc_start: 0.6793 (mt) cc_final: 0.6584 (mm) REVERT: B 519 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7105 (tt0) REVERT: B 609 VAL cc_start: 0.7594 (t) cc_final: 0.7244 (t) REVERT: B 657 TYR cc_start: 0.8327 (p90) cc_final: 0.7323 (p90) REVERT: C 49 TRP cc_start: 0.7612 (t-100) cc_final: 0.7088 (t60) REVERT: C 60 ASP cc_start: 0.6927 (m-30) cc_final: 0.6617 (m-30) REVERT: C 90 MET cc_start: 0.3847 (mtm) cc_final: 0.3515 (ptp) REVERT: C 192 GLU cc_start: 0.7969 (tp30) cc_final: 0.7603 (tp30) REVERT: C 232 LEU cc_start: 0.6663 (tp) cc_final: 0.6093 (tt) REVERT: C 240 TRP cc_start: 0.6411 (p-90) cc_final: 0.6099 (p-90) outliers start: 3 outliers final: 1 residues processed: 365 average time/residue: 0.6903 time to fit residues: 350.0146 Evaluate side-chains 259 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 258 time to evaluate : 2.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 150 optimal weight: 0.5980 chunk 134 optimal weight: 0.6980 chunk 74 optimal weight: 4.9990 chunk 46 optimal weight: 4.9990 chunk 91 optimal weight: 7.9990 chunk 72 optimal weight: 0.0970 chunk 139 optimal weight: 10.0000 chunk 53 optimal weight: 3.9990 chunk 84 optimal weight: 4.9990 chunk 103 optimal weight: 2.9990 chunk 161 optimal weight: 6.9990 overall best weight: 1.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 703 ASN B 425 ASN ** B 664 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 679 GLN C 42 ASN F 120 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5221 moved from start: 0.2366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 15298 Z= 0.195 Angle : 0.568 27.369 20736 Z= 0.301 Chirality : 0.037 0.145 2276 Planarity : 0.004 0.052 2590 Dihedral : 10.127 73.517 2313 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % 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 (0.19), residues: 1781 helix: 0.56 (0.18), residues: 790 sheet: -0.52 (0.37), residues: 201 loop : -1.18 (0.21), residues: 790 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 613 HIS 0.007 0.001 HIS B 605 PHE 0.029 0.002 PHE A 446 TYR 0.017 0.001 TYR B 24 ARG 0.007 0.001 ARG A 256 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 288 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 288 time to evaluate : 2.464 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: 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 260 PHE cc_start: 0.6898 (t80) cc_final: 0.6414 (t80) REVERT: A 581 MET cc_start: 0.7984 (mtp) cc_final: 0.7170 (mtp) REVERT: A 585 LEU cc_start: 0.7696 (mt) cc_final: 0.7216 (tp) REVERT: A 648 SER cc_start: 0.9213 (t) cc_final: 0.8875 (m) REVERT: A 687 TYR cc_start: 0.6331 (m-10) cc_final: 0.5947 (m-10) REVERT: B 179 MET cc_start: 0.1343 (mtt) cc_final: 0.0308 (mtt) REVERT: B 519 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7360 (mt-10) REVERT: B 532 ASN cc_start: 0.7685 (m-40) cc_final: 0.7461 (m-40) REVERT: B 620 TYR cc_start: 0.7448 (t80) cc_final: 0.5760 (t80) REVERT: B 657 TYR cc_start: 0.8099 (p90) cc_final: 0.7344 (p90) REVERT: C 49 TRP cc_start: 0.8435 (t-100) cc_final: 0.7596 (t60) REVERT: C 50 MET cc_start: 0.8170 (ptm) cc_final: 0.7841 (tpp) REVERT: C 232 LEU cc_start: 0.7113 (tp) cc_final: 0.6857 (tt) outliers start: 0 outliers final: 0 residues processed: 288 average time/residue: 0.6622 time to fit residues: 269.6695 Evaluate side-chains 234 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 234 time to evaluate : 2.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 89 optimal weight: 7.9990 chunk 50 optimal weight: 8.9990 chunk 134 optimal weight: 5.9990 chunk 110 optimal weight: 6.9990 chunk 44 optimal weight: 7.9990 chunk 161 optimal weight: 7.9990 chunk 174 optimal weight: 4.9990 chunk 144 optimal weight: 5.9990 chunk 160 optimal weight: 8.9990 chunk 55 optimal weight: 7.9990 chunk 129 optimal weight: 2.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 297 HIS ** A 510 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 670 GLN B 292 ASN ** B 413 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN B 537 ASN ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 664 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 676 ASN B 756 GLN ** C 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 HIS ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5871 moved from start: 0.4286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.156 15298 Z= 0.415 Angle : 0.765 25.614 20736 Z= 0.417 Chirality : 0.041 0.260 2276 Planarity : 0.006 0.096 2590 Dihedral : 10.418 74.433 2313 Min Nonbonded Distance : 1.834 Molprobity Statistics. All-atom Clashscore : 23.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % 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: -1.62 (0.18), residues: 1781 helix: -0.44 (0.17), residues: 802 sheet: -0.72 (0.36), residues: 201 loop : -1.79 (0.20), residues: 778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.003 TRP B 613 HIS 0.014 0.002 HIS B 562 PHE 0.023 0.003 PHE A 446 TYR 0.014 0.002 TYR C 228 ARG 0.032 0.001 ARG A 116 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 256 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 256 time to evaluate : 1.931 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: 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 260 PHE cc_start: 0.7113 (t80) cc_final: 0.6000 (t80) REVERT: A 459 ILE cc_start: 0.7452 (mt) cc_final: 0.6305 (mt) REVERT: A 477 MET cc_start: 0.6550 (mtp) cc_final: 0.5741 (ptp) REVERT: A 543 LEU cc_start: 0.8904 (mt) cc_final: 0.8699 (mt) REVERT: A 563 LEU cc_start: 0.5593 (tp) cc_final: 0.5243 (tp) REVERT: A 581 MET cc_start: 0.7996 (mtp) cc_final: 0.7217 (mtp) REVERT: A 585 LEU cc_start: 0.8516 (mt) cc_final: 0.7686 (tp) REVERT: A 672 LEU cc_start: 0.8350 (tp) cc_final: 0.8046 (tp) REVERT: B 40 MET cc_start: 0.8790 (mtp) cc_final: 0.8081 (ttm) REVERT: B 179 MET cc_start: 0.2190 (mtt) cc_final: 0.0788 (mtt) REVERT: B 224 LEU cc_start: 0.7537 (mt) cc_final: 0.7323 (mt) REVERT: B 290 MET cc_start: 0.8270 (tpt) cc_final: 0.8015 (tpt) REVERT: B 317 MET cc_start: 0.8099 (tpp) cc_final: 0.7459 (tpp) REVERT: B 318 PHE cc_start: 0.8997 (m-80) cc_final: 0.8379 (m-10) REVERT: B 321 MET cc_start: 0.7872 (mtm) cc_final: 0.7578 (mtt) REVERT: B 411 MET cc_start: 0.8383 (mmm) cc_final: 0.8019 (mmm) REVERT: B 657 TYR cc_start: 0.8145 (p90) cc_final: 0.7342 (p90) REVERT: B 718 MET cc_start: 0.8853 (mtm) cc_final: 0.8617 (mtm) REVERT: B 742 GLU cc_start: 0.8469 (tt0) cc_final: 0.8232 (tt0) REVERT: C 49 TRP cc_start: 0.9032 (t-100) cc_final: 0.8378 (t60) REVERT: C 232 LEU cc_start: 0.7506 (tp) cc_final: 0.7197 (tt) REVERT: F 34 MET cc_start: -0.2621 (mpp) cc_final: -0.2897 (mmt) outliers start: 0 outliers final: 0 residues processed: 256 average time/residue: 0.6422 time to fit residues: 235.3029 Evaluate side-chains 213 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 213 time to evaluate : 1.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 159 optimal weight: 7.9990 chunk 121 optimal weight: 5.9990 chunk 84 optimal weight: 0.9980 chunk 17 optimal weight: 7.9990 chunk 77 optimal weight: 6.9990 chunk 108 optimal weight: 0.9990 chunk 162 optimal weight: 0.9980 chunk 172 optimal weight: 6.9990 chunk 154 optimal weight: 4.9990 chunk 46 optimal weight: 5.9990 chunk 143 optimal weight: 2.9990 overall best weight: 2.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 313 GLN B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 664 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 77 ASN ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5816 moved from start: 0.4797 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 15298 Z= 0.215 Angle : 0.587 27.131 20736 Z= 0.313 Chirality : 0.038 0.165 2276 Planarity : 0.005 0.071 2590 Dihedral : 10.184 74.870 2313 Min Nonbonded Distance : 1.756 Molprobity Statistics. All-atom Clashscore : 17.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 0.06 % Allowed : 0.75 % Favored : 99.18 % 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: -1.12 (0.19), residues: 1781 helix: 0.11 (0.17), residues: 790 sheet: -0.74 (0.35), residues: 209 loop : -1.59 (0.20), residues: 782 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 613 HIS 0.010 0.002 HIS C 233 PHE 0.032 0.002 PHE B 501 TYR 0.015 0.002 TYR B 497 ARG 0.007 0.001 ARG B 572 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 247 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 246 time to evaluate : 2.100 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: 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 12 MET cc_start: 0.0178 (ppp) cc_final: -0.0141 (ppp) REVERT: A 459 ILE cc_start: 0.7283 (mt) cc_final: 0.5953 (mt) REVERT: A 477 MET cc_start: 0.6140 (mtp) cc_final: 0.5406 (ptp) REVERT: A 513 ASN cc_start: 0.8704 (m-40) cc_final: 0.8497 (m-40) REVERT: A 543 LEU cc_start: 0.8863 (mt) cc_final: 0.8632 (mt) REVERT: A 563 LEU cc_start: 0.5590 (tp) cc_final: 0.5381 (tp) REVERT: A 581 MET cc_start: 0.8118 (mtp) cc_final: 0.6878 (mtp) REVERT: A 585 LEU cc_start: 0.8281 (mt) cc_final: 0.7214 (tp) REVERT: B 317 MET cc_start: 0.8190 (tpp) cc_final: 0.7708 (tpp) REVERT: B 321 MET cc_start: 0.7871 (mtm) cc_final: 0.7551 (mtm) REVERT: B 348 MET cc_start: 0.5578 (mmp) cc_final: 0.4736 (mmt) REVERT: B 551 PHE cc_start: 0.8540 (t80) cc_final: 0.8266 (t80) REVERT: B 657 TYR cc_start: 0.7971 (p90) cc_final: 0.7431 (p90) REVERT: B 696 PHE cc_start: 0.8379 (t80) cc_final: 0.7872 (t80) REVERT: C 49 TRP cc_start: 0.8788 (t-100) cc_final: 0.8317 (t60) REVERT: C 53 MET cc_start: 0.7593 (ttt) cc_final: 0.7373 (ttm) REVERT: C 164 MET cc_start: 0.8094 (ttm) cc_final: 0.7791 (tpp) REVERT: C 232 LEU cc_start: 0.7911 (tp) cc_final: 0.7702 (tp) outliers start: 1 outliers final: 1 residues processed: 247 average time/residue: 0.6430 time to fit residues: 231.3252 Evaluate side-chains 210 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 209 time to evaluate : 2.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 97 optimal weight: 9.9990 chunk 2 optimal weight: 9.9990 chunk 128 optimal weight: 6.9990 chunk 70 optimal weight: 4.9990 chunk 146 optimal weight: 4.9990 chunk 118 optimal weight: 0.7980 chunk 0 optimal weight: 9.9990 chunk 87 optimal weight: 8.9990 chunk 154 optimal weight: 7.9990 chunk 43 optimal weight: 0.9980 chunk 57 optimal weight: 6.9990 overall best weight: 3.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 ASN ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 510 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 ASN B 425 ASN ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6167 moved from start: 0.6189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 15298 Z= 0.317 Angle : 0.705 26.870 20736 Z= 0.383 Chirality : 0.040 0.255 2276 Planarity : 0.006 0.120 2590 Dihedral : 10.471 79.351 2313 Min Nonbonded Distance : 1.814 Molprobity Statistics. All-atom Clashscore : 25.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.74 % Favored : 93.26 % Rotamer: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % 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: -1.62 (0.18), residues: 1781 helix: -0.32 (0.17), residues: 799 sheet: -0.83 (0.35), residues: 208 loop : -1.92 (0.20), residues: 774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP B 613 HIS 0.008 0.002 HIS B 99 PHE 0.022 0.003 PHE B 730 TYR 0.015 0.002 TYR B 82 ARG 0.023 0.001 ARG B 151 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 227 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 227 time to evaluate : 2.586 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: 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 150 PHE cc_start: 0.5432 (m-80) cc_final: 0.4043 (m-80) REVERT: A 334 TYR cc_start: 0.7768 (m-80) cc_final: 0.6758 (m-10) REVERT: A 459 ILE cc_start: 0.8088 (mt) cc_final: 0.7771 (mt) REVERT: A 477 MET cc_start: 0.6918 (mtp) cc_final: 0.6037 (ptt) REVERT: A 513 ASN cc_start: 0.8905 (m-40) cc_final: 0.8633 (m-40) REVERT: A 543 LEU cc_start: 0.8980 (mt) cc_final: 0.8688 (mt) REVERT: A 581 MET cc_start: 0.8261 (mtp) cc_final: 0.7159 (mtp) REVERT: B 171 MET cc_start: 0.5595 (ttp) cc_final: 0.5241 (ttp) REVERT: B 317 MET cc_start: 0.8343 (tpp) cc_final: 0.7550 (tpp) REVERT: B 321 MET cc_start: 0.7841 (mtm) cc_final: 0.7580 (mtm) REVERT: B 407 MET cc_start: 0.9051 (tpp) cc_final: 0.8823 (tpp) REVERT: B 409 MET cc_start: 0.8941 (tmm) cc_final: 0.8441 (tmm) REVERT: B 519 GLU cc_start: 0.8938 (mt-10) cc_final: 0.8449 (mp0) REVERT: B 645 MET cc_start: 0.8133 (mpp) cc_final: 0.7474 (mpp) REVERT: B 657 TYR cc_start: 0.7896 (p90) cc_final: 0.7647 (p90) REVERT: C 164 MET cc_start: 0.8295 (ttm) cc_final: 0.8031 (tpp) REVERT: C 232 LEU cc_start: 0.8035 (tp) cc_final: 0.7750 (tp) outliers start: 0 outliers final: 0 residues processed: 227 average time/residue: 0.6152 time to fit residues: 203.8482 Evaluate side-chains 199 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 199 time to evaluate : 2.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 154 optimal weight: 3.9990 chunk 34 optimal weight: 9.9990 chunk 101 optimal weight: 3.9990 chunk 42 optimal weight: 5.9990 chunk 172 optimal weight: 1.9990 chunk 142 optimal weight: 5.9990 chunk 79 optimal weight: 10.0000 chunk 14 optimal weight: 30.0000 chunk 56 optimal weight: 8.9990 chunk 90 optimal weight: 5.9990 chunk 166 optimal weight: 10.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 99 HIS B 284 ASN B 294 GLN B 425 ASN B 582 GLN ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6295 moved from start: 0.7135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 15298 Z= 0.315 Angle : 0.688 24.458 20736 Z= 0.376 Chirality : 0.040 0.167 2276 Planarity : 0.006 0.063 2590 Dihedral : 10.667 83.856 2313 Min Nonbonded Distance : 1.741 Molprobity Statistics. All-atom Clashscore : 25.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.07 % Favored : 92.93 % Rotamer: Outliers : 0.00 % Allowed : 1.70 % Favored : 98.30 % 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: -1.87 (0.18), residues: 1781 helix: -0.54 (0.17), residues: 801 sheet: -1.08 (0.35), residues: 206 loop : -1.99 (0.20), residues: 774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP B 613 HIS 0.007 0.002 HIS A 510 PHE 0.020 0.002 PHE B 730 TYR 0.024 0.002 TYR B 82 ARG 0.008 0.001 ARG A 6 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 225 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 225 time to evaluate : 2.130 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: 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 260 PHE cc_start: 0.6059 (t80) cc_final: 0.5737 (t80) REVERT: A 459 ILE cc_start: 0.8186 (mt) cc_final: 0.7839 (mt) REVERT: A 477 MET cc_start: 0.7209 (mtp) cc_final: 0.6334 (ptt) REVERT: A 513 ASN cc_start: 0.8916 (m-40) cc_final: 0.8629 (m-40) REVERT: A 543 LEU cc_start: 0.9019 (mt) cc_final: 0.8723 (mt) REVERT: A 581 MET cc_start: 0.8325 (mtp) cc_final: 0.7261 (mtp) REVERT: A 672 LEU cc_start: 0.7281 (tp) cc_final: 0.7049 (tp) REVERT: B 3 VAL cc_start: 0.6927 (t) cc_final: 0.6535 (t) REVERT: B 40 MET cc_start: 0.8788 (mtp) cc_final: 0.8354 (ttm) REVERT: B 171 MET cc_start: 0.6001 (ttp) cc_final: 0.5729 (ttp) REVERT: B 224 LEU cc_start: 0.7450 (mt) cc_final: 0.6914 (mp) REVERT: B 317 MET cc_start: 0.8364 (tpp) cc_final: 0.7833 (tpp) REVERT: B 347 LYS cc_start: 0.8043 (pttm) cc_final: 0.7332 (pttm) REVERT: B 409 MET cc_start: 0.8836 (tmm) cc_final: 0.8482 (tmm) REVERT: B 425 ASN cc_start: 0.9231 (t160) cc_final: 0.8867 (t0) REVERT: B 579 LEU cc_start: 0.9015 (tp) cc_final: 0.8730 (tp) REVERT: B 645 MET cc_start: 0.8226 (mpp) cc_final: 0.7417 (mpp) REVERT: B 657 TYR cc_start: 0.8145 (p90) cc_final: 0.7937 (p90) REVERT: B 688 MET cc_start: 0.9084 (mmp) cc_final: 0.8132 (mtt) REVERT: B 718 MET cc_start: 0.8284 (mtm) cc_final: 0.7797 (mmm) outliers start: 0 outliers final: 0 residues processed: 225 average time/residue: 0.6001 time to fit residues: 198.6549 Evaluate side-chains 202 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 202 time to evaluate : 2.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 19 optimal weight: 10.0000 chunk 98 optimal weight: 9.9990 chunk 125 optimal weight: 1.9990 chunk 97 optimal weight: 1.9990 chunk 144 optimal weight: 0.9990 chunk 96 optimal weight: 0.9980 chunk 171 optimal weight: 1.9990 chunk 107 optimal weight: 3.9990 chunk 104 optimal weight: 7.9990 chunk 79 optimal weight: 10.0000 chunk 106 optimal weight: 2.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 225 ASN B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 664 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6215 moved from start: 0.7297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 15298 Z= 0.177 Angle : 0.572 26.847 20736 Z= 0.302 Chirality : 0.038 0.156 2276 Planarity : 0.004 0.065 2590 Dihedral : 10.355 84.221 2313 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 17.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % 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: -1.29 (0.19), residues: 1781 helix: 0.07 (0.17), residues: 799 sheet: -1.10 (0.34), residues: 208 loop : -1.74 (0.21), residues: 774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 240 HIS 0.008 0.001 HIS B 605 PHE 0.028 0.002 PHE A 503 TYR 0.019 0.002 TYR B 82 ARG 0.005 0.001 ARG A 279 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 219 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 219 time to evaluate : 2.252 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: 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 459 ILE cc_start: 0.7974 (mt) cc_final: 0.7605 (mt) REVERT: A 477 MET cc_start: 0.7025 (mtp) cc_final: 0.6148 (ptt) REVERT: A 513 ASN cc_start: 0.8888 (m-40) cc_final: 0.8580 (m-40) REVERT: A 581 MET cc_start: 0.8262 (mtp) cc_final: 0.7119 (mtp) REVERT: A 621 ILE cc_start: 0.9393 (tp) cc_final: 0.9161 (tt) REVERT: B 3 VAL cc_start: 0.6786 (t) cc_final: 0.6380 (t) REVERT: B 171 MET cc_start: 0.5613 (ttp) cc_final: 0.5339 (ttp) REVERT: B 317 MET cc_start: 0.8202 (tpp) cc_final: 0.7828 (tpp) REVERT: B 321 MET cc_start: 0.8371 (mtm) cc_final: 0.8031 (mtt) REVERT: B 347 LYS cc_start: 0.7810 (pttm) cc_final: 0.6806 (pttm) REVERT: B 407 MET cc_start: 0.8782 (tpp) cc_final: 0.8429 (tpp) REVERT: B 409 MET cc_start: 0.8871 (tmm) cc_final: 0.8514 (tmm) REVERT: B 414 MET cc_start: 0.4032 (mmm) cc_final: 0.3427 (mmt) REVERT: B 425 ASN cc_start: 0.9157 (t160) cc_final: 0.8894 (t0) REVERT: B 645 MET cc_start: 0.8242 (mpp) cc_final: 0.7355 (mpp) REVERT: B 657 TYR cc_start: 0.8167 (p90) cc_final: 0.7952 (p90) REVERT: B 688 MET cc_start: 0.8988 (mmp) cc_final: 0.7933 (mtt) REVERT: B 692 CYS cc_start: 0.7934 (m) cc_final: 0.7532 (p) REVERT: B 718 MET cc_start: 0.8310 (mtm) cc_final: 0.7951 (mmm) REVERT: C 53 MET cc_start: 0.8270 (ttt) cc_final: 0.7960 (ttm) REVERT: F 34 MET cc_start: 0.3043 (tpt) cc_final: 0.2489 (tpt) outliers start: 0 outliers final: 0 residues processed: 219 average time/residue: 0.6049 time to fit residues: 192.4692 Evaluate side-chains 204 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 204 time to evaluate : 2.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 68 optimal weight: 9.9990 chunk 102 optimal weight: 0.6980 chunk 51 optimal weight: 0.9990 chunk 33 optimal weight: 6.9990 chunk 109 optimal weight: 9.9990 chunk 116 optimal weight: 4.9990 chunk 84 optimal weight: 0.8980 chunk 15 optimal weight: 5.9990 chunk 134 optimal weight: 2.9990 chunk 156 optimal weight: 1.9990 chunk 164 optimal weight: 1.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 466 ASN B 335 ASN B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6207 moved from start: 0.7454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 15298 Z= 0.169 Angle : 0.533 25.889 20736 Z= 0.282 Chirality : 0.037 0.155 2276 Planarity : 0.004 0.055 2590 Dihedral : 10.187 85.458 2313 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 17.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % 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: -0.92 (0.19), residues: 1781 helix: 0.43 (0.18), residues: 802 sheet: -1.00 (0.35), residues: 210 loop : -1.59 (0.21), residues: 769 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 706 HIS 0.004 0.001 HIS A 510 PHE 0.016 0.001 PHE B 730 TYR 0.017 0.001 TYR A 464 ARG 0.004 0.000 ARG B 670 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 219 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 219 time to evaluate : 2.327 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: 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 459 ILE cc_start: 0.7968 (mt) cc_final: 0.7631 (mt) REVERT: A 477 MET cc_start: 0.7148 (mtp) cc_final: 0.6172 (ptt) REVERT: A 513 ASN cc_start: 0.8919 (m-40) cc_final: 0.8592 (m-40) REVERT: A 575 MET cc_start: 0.8177 (tpp) cc_final: 0.7813 (tpp) REVERT: A 581 MET cc_start: 0.8289 (mtp) cc_final: 0.7144 (mtp) REVERT: A 621 ILE cc_start: 0.9416 (tp) cc_final: 0.9179 (tt) REVERT: B 40 MET cc_start: 0.8357 (mtp) cc_final: 0.8024 (ttm) REVERT: B 171 MET cc_start: 0.5628 (ttp) cc_final: 0.5408 (ttp) REVERT: B 224 LEU cc_start: 0.7170 (mt) cc_final: 0.6919 (mt) REVERT: B 347 LYS cc_start: 0.7783 (pttm) cc_final: 0.6710 (pttm) REVERT: B 407 MET cc_start: 0.8767 (tpp) cc_final: 0.8567 (tpp) REVERT: B 409 MET cc_start: 0.8906 (tmm) cc_final: 0.8687 (tmm) REVERT: B 425 ASN cc_start: 0.9166 (t160) cc_final: 0.8860 (t0) REVERT: B 645 MET cc_start: 0.8237 (mpp) cc_final: 0.7384 (mpp) REVERT: B 657 TYR cc_start: 0.8195 (p90) cc_final: 0.7290 (p90) REVERT: B 688 MET cc_start: 0.8992 (mmp) cc_final: 0.7903 (mtt) REVERT: B 692 CYS cc_start: 0.7909 (m) cc_final: 0.7579 (p) REVERT: B 718 MET cc_start: 0.8189 (mtm) cc_final: 0.7578 (mmm) REVERT: F 34 MET cc_start: 0.3062 (tpt) cc_final: 0.2359 (tpt) outliers start: 0 outliers final: 0 residues processed: 219 average time/residue: 0.5641 time to fit residues: 184.0411 Evaluate side-chains 204 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 204 time to evaluate : 2.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 149 optimal weight: 0.5980 chunk 159 optimal weight: 10.0000 chunk 164 optimal weight: 5.9990 chunk 96 optimal weight: 5.9990 chunk 69 optimal weight: 2.9990 chunk 125 optimal weight: 0.0770 chunk 49 optimal weight: 9.9990 chunk 144 optimal weight: 1.9990 chunk 151 optimal weight: 4.9990 chunk 104 optimal weight: 10.0000 chunk 169 optimal weight: 7.9990 overall best weight: 2.1344 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6277 moved from start: 0.7777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 15298 Z= 0.200 Angle : 0.557 26.166 20736 Z= 0.296 Chirality : 0.037 0.154 2276 Planarity : 0.004 0.068 2590 Dihedral : 10.203 87.090 2313 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 18.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.78 % Favored : 94.22 % Rotamer: Outliers : 0.00 % Allowed : 0.44 % Favored : 99.56 % 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: -0.89 (0.19), residues: 1781 helix: 0.45 (0.18), residues: 801 sheet: -0.83 (0.36), residues: 196 loop : -1.61 (0.21), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP B 613 HIS 0.004 0.001 HIS A 510 PHE 0.017 0.002 PHE B 551 TYR 0.015 0.002 TYR B 82 ARG 0.005 0.000 ARG B 670 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 217 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 217 time to evaluate : 2.100 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: 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 459 ILE cc_start: 0.8010 (mt) cc_final: 0.7675 (mt) REVERT: A 477 MET cc_start: 0.7357 (mtp) cc_final: 0.6268 (ptt) REVERT: A 513 ASN cc_start: 0.8943 (m-40) cc_final: 0.8657 (m-40) REVERT: A 575 MET cc_start: 0.8417 (tpp) cc_final: 0.8079 (tpp) REVERT: A 581 MET cc_start: 0.8057 (mtp) cc_final: 0.6633 (mtp) REVERT: A 621 ILE cc_start: 0.9305 (tp) cc_final: 0.9085 (tt) REVERT: B 40 MET cc_start: 0.8388 (mtp) cc_final: 0.8052 (ttm) REVERT: B 171 MET cc_start: 0.5798 (ttp) cc_final: 0.5290 (ttp) REVERT: B 317 MET cc_start: 0.8179 (tpp) cc_final: 0.7901 (tpp) REVERT: B 347 LYS cc_start: 0.7785 (pttm) cc_final: 0.6844 (pttm) REVERT: B 407 MET cc_start: 0.8855 (tpp) cc_final: 0.8617 (tpp) REVERT: B 425 ASN cc_start: 0.9018 (t160) cc_final: 0.8815 (t0) REVERT: B 645 MET cc_start: 0.8241 (mpp) cc_final: 0.7385 (mpp) REVERT: B 688 MET cc_start: 0.9017 (mmp) cc_final: 0.7883 (mtt) REVERT: B 692 CYS cc_start: 0.7993 (m) cc_final: 0.7623 (p) REVERT: B 718 MET cc_start: 0.8096 (mtm) cc_final: 0.7787 (mmm) REVERT: C 53 MET cc_start: 0.7935 (ttt) cc_final: 0.7510 (ttm) outliers start: 0 outliers final: 0 residues processed: 217 average time/residue: 0.5909 time to fit residues: 190.5425 Evaluate side-chains 203 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 203 time to evaluate : 2.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 103 optimal weight: 3.9990 chunk 80 optimal weight: 9.9990 chunk 117 optimal weight: 5.9990 chunk 177 optimal weight: 6.9990 chunk 163 optimal weight: 2.9990 chunk 141 optimal weight: 7.9990 chunk 14 optimal weight: 30.0000 chunk 109 optimal weight: 0.7980 chunk 86 optimal weight: 2.9990 chunk 112 optimal weight: 5.9990 chunk 150 optimal weight: 0.0980 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 326 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6306 moved from start: 0.8061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 15298 Z= 0.191 Angle : 0.561 25.962 20736 Z= 0.298 Chirality : 0.038 0.174 2276 Planarity : 0.005 0.079 2590 Dihedral : 10.214 88.202 2313 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 18.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 0.00 % Allowed : 0.19 % Favored : 99.81 % 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: -0.81 (0.19), residues: 1781 helix: 0.52 (0.18), residues: 801 sheet: -0.82 (0.36), residues: 196 loop : -1.56 (0.21), residues: 784 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP B 613 HIS 0.004 0.001 HIS A 510 PHE 0.016 0.002 PHE B 551 TYR 0.015 0.001 TYR A 464 ARG 0.009 0.000 ARG B 670 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3562 Ramachandran restraints generated. 1781 Oldfield, 0 Emsley, 1781 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue ALA 404 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Evaluate side-chains 217 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 217 time to evaluate : 2.410 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: 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 1 MET cc_start: 0.3524 (mmt) cc_final: 0.3238 (mmm) REVERT: A 477 MET cc_start: 0.7460 (mtp) cc_final: 0.6293 (ptt) REVERT: A 513 ASN cc_start: 0.8961 (m-40) cc_final: 0.8665 (m-40) REVERT: A 575 MET cc_start: 0.8255 (tpp) cc_final: 0.7914 (tpp) REVERT: A 581 MET cc_start: 0.8070 (mtp) cc_final: 0.6639 (mtp) REVERT: B 40 MET cc_start: 0.8393 (mtp) cc_final: 0.8168 (ttm) REVERT: B 171 MET cc_start: 0.6368 (ttp) cc_final: 0.5787 (ttp) REVERT: B 181 ILE cc_start: 0.7600 (pt) cc_final: 0.6946 (mm) REVERT: B 232 GLU cc_start: 0.8256 (tt0) cc_final: 0.8038 (tm-30) REVERT: B 425 ASN cc_start: 0.9057 (t160) cc_final: 0.8806 (t0) REVERT: B 645 MET cc_start: 0.8181 (mpp) cc_final: 0.7362 (mpp) REVERT: B 657 TYR cc_start: 0.7478 (p90) cc_final: 0.7022 (p90) REVERT: B 688 MET cc_start: 0.9059 (mmp) cc_final: 0.8362 (mtt) REVERT: B 692 CYS cc_start: 0.8089 (m) cc_final: 0.7689 (p) REVERT: B 718 MET cc_start: 0.8100 (mtm) cc_final: 0.7582 (mmm) REVERT: C 50 MET cc_start: 0.8787 (tpp) cc_final: 0.8446 (tpp) REVERT: C 53 MET cc_start: 0.7983 (ttt) cc_final: 0.7458 (ttm) outliers start: 0 outliers final: 0 residues processed: 217 average time/residue: 0.6010 time to fit residues: 193.0615 Evaluate side-chains 199 residues out of total 1592 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 199 time to evaluate : 2.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 43 optimal weight: 0.0970 chunk 130 optimal weight: 5.9990 chunk 20 optimal weight: 0.9980 chunk 39 optimal weight: 4.9990 chunk 141 optimal weight: 8.9990 chunk 59 optimal weight: 1.9990 chunk 145 optimal weight: 3.9990 chunk 17 optimal weight: 7.9990 chunk 26 optimal weight: 0.5980 chunk 124 optimal weight: 0.3980 chunk 8 optimal weight: 6.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN ** B 485 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4141 r_free = 0.4141 target = 0.106254 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.087450 restraints weight = 211129.538| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.091435 restraints weight = 111350.149| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.094092 restraints weight = 67664.304| |-----------------------------------------------------------------------------| r_work (final): 0.3888 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6528 moved from start: 0.8119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 15298 Z= 0.146 Angle : 0.524 26.130 20736 Z= 0.273 Chirality : 0.037 0.153 2276 Planarity : 0.004 0.054 2590 Dihedral : 10.127 88.171 2313 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 16.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 0.00 % Allowed : 0.19 % Favored : 99.81 % 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 (0.20), residues: 1781 helix: 0.83 (0.18), residues: 800 sheet: -0.81 (0.36), residues: 196 loop : -1.37 (0.22), residues: 785 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 437 HIS 0.006 0.001 HIS B 634 PHE 0.014 0.001 PHE B 730 TYR 0.014 0.001 TYR A 464 ARG 0.004 0.000 ARG A 443 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6131.88 seconds wall clock time: 109 minutes 30.50 seconds (6570.50 seconds total)