Starting phenix.real_space_refine on Wed May 14 08:05:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.map" model { file = "/net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jd0_36171/05_2025/8jd0_36171.cif" } resolution = 3.3 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= 0.002 sd= 0.065 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 68 5.16 5 C 7210 2.51 5 N 1927 2.21 5 O 2056 1.98 5 F 3 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 11264 Number of models: 1 Model: "" Number of chains: 5 Chain: "2" Number of atoms: 5377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 766, 5377 Classifications: {'peptide': 766} Incomplete info: {'truncation_to_alanine': 162} Link IDs: {'PTRANS': 37, 'TRANS': 728} Chain breaks: 2 Unresolved non-hydrogen bonds: 625 Unresolved non-hydrogen angles: 800 Unresolved non-hydrogen dihedrals: 515 Unresolved non-hydrogen chiralities: 64 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 2, 'TYR:plan': 8, 'ASN:plan1': 6, 'TRP:plan': 1, 'ASP:plan': 5, 'PHE:plan': 15, 'GLU:plan': 12, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 364 Chain: "3" Number of atoms: 5567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 765, 5567 Classifications: {'peptide': 765} Incomplete info: {'truncation_to_alanine': 135} Link IDs: {'PTRANS': 30, 'TRANS': 734} Chain breaks: 2 Unresolved non-hydrogen bonds: 518 Unresolved non-hydrogen angles: 657 Unresolved non-hydrogen dihedrals: 438 Unresolved non-hydrogen chiralities: 46 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 9, 'ASN:plan1': 10, 'TRP:plan': 2, 'ASP:plan': 7, 'PHE:plan': 9, 'GLU:plan': 9, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 277 Chain: "2" Number of atoms: 156 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 156 Unusual residues: {'CLR': 4, 'J9R': 1, 'NAG': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "3" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Modifications used: {'COO': 1} Chain: "3" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 154 Unusual residues: {'CLR': 5, 'NAG': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 7.03, per 1000 atoms: 0.62 Number of scatterers: 11264 At special positions: 0 Unit cell: (85.68, 116.739, 184.212, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 68 16.00 F 3 9.00 O 2056 8.00 N 1927 7.00 C 7210 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=18, symmetry=0 Simple disulfide: pdb=" SG CYS 2 50 " - pdb=" SG CYS 2 92 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 234 " - pdb=" SG CYS 2 518 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 355 " - pdb=" SG CYS 2 362 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 400 " - pdb=" SG CYS 2 407 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 500 " - pdb=" SG CYS 2 519 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 504 " - pdb=" SG CYS 2 522 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 525 " - pdb=" SG CYS 2 537 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 540 " - pdb=" SG CYS 2 553 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 632 " - pdb=" SG CYS 2 721 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 57 " - pdb=" SG CYS 3 99 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 240 " - pdb=" SG CYS 3 527 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 361 " - pdb=" SG CYS 3 373 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 412 " - pdb=" SG CYS 3 419 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 509 " - pdb=" SG CYS 3 528 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 513 " - pdb=" SG CYS 3 531 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 534 " - pdb=" SG CYS 3 546 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 549 " - pdb=" SG CYS 3 562 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 641 " - pdb=" SG CYS 3 730 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG 21101 " - " ASN 2 203 " " NAG 31002 " - " ASN 3 209 " Time building additional restraints: 2.92 Conformation dependent library (CDL) restraints added in 1.5 seconds 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2876 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 10 sheets defined 49.7% alpha, 7.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.06 Creating SS restraints... Processing helix chain '2' and resid 59 through 74 Processing helix chain '2' and resid 94 through 110 removed outlier: 3.823A pdb=" N ASP 2 104 " --> pdb=" O GLU 2 100 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N PHE 2 105 " --> pdb=" O GLN 2 101 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL 2 106 " --> pdb=" O ALA 2 102 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER 2 109 " --> pdb=" O PHE 2 105 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU 2 110 " --> pdb=" O VAL 2 106 " (cutoff:3.500A) Processing helix chain '2' and resid 144 through 157 removed outlier: 3.573A pdb=" N ILE 2 149 " --> pdb=" O SER 2 145 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LEU 2 157 " --> pdb=" O ASN 2 153 " (cutoff:3.500A) Processing helix chain '2' and resid 170 through 174 Processing helix chain '2' and resid 187 through 189 No H-bonds generated for 'chain '2' and resid 187 through 189' Processing helix chain '2' and resid 190 through 202 removed outlier: 4.010A pdb=" N ALA 2 194 " --> pdb=" O PHE 2 190 " (cutoff:3.500A) Processing helix chain '2' and resid 214 through 231 removed outlier: 5.002A pdb=" N ALA 2 223 " --> pdb=" O THR 2 219 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU 2 226 " --> pdb=" O GLU 2 222 " (cutoff:3.500A) Processing helix chain '2' and resid 246 through 259 Processing helix chain '2' and resid 271 through 286 Processing helix chain '2' and resid 294 through 298 removed outlier: 3.989A pdb=" N GLY 2 298 " --> pdb=" O ASP 2 295 " (cutoff:3.500A) Processing helix chain '2' and resid 300 through 305 removed outlier: 4.095A pdb=" N VAL 2 304 " --> pdb=" O LEU 2 300 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA 2 305 " --> pdb=" O GLU 2 301 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 300 through 305' Processing helix chain '2' and resid 326 through 333 Processing helix chain '2' and resid 344 through 353 Processing helix chain '2' and resid 375 through 377 No H-bonds generated for 'chain '2' and resid 375 through 377' Processing helix chain '2' and resid 378 through 400 Processing helix chain '2' and resid 407 through 411 Processing helix chain '2' and resid 414 through 421 removed outlier: 3.627A pdb=" N LEU 2 418 " --> pdb=" O ASN 2 414 " (cutoff:3.500A) Processing helix chain '2' and resid 422 through 426 removed outlier: 3.743A pdb=" N VAL 2 426 " --> pdb=" O VAL 2 423 " (cutoff:3.500A) Processing helix chain '2' and resid 516 through 520 Processing helix chain '2' and resid 564 through 567 removed outlier: 3.515A pdb=" N TRP 2 567 " --> pdb=" O GLY 2 564 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 564 through 567' Processing helix chain '2' and resid 568 through 592 Processing helix chain '2' and resid 594 through 600 removed outlier: 4.512A pdb=" N VAL 2 598 " --> pdb=" O ALA 2 594 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS 2 599 " --> pdb=" O THR 2 595 " (cutoff:3.500A) Processing helix chain '2' and resid 602 through 623 Processing helix chain '2' and resid 628 through 661 removed outlier: 3.923A pdb=" N GLY 2 640 " --> pdb=" O ARG 2 636 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N PHE 2 643 " --> pdb=" O LEU 2 639 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU 2 650 " --> pdb=" O CYS 2 646 " (cutoff:3.500A) Processing helix chain '2' and resid 678 through 700 Processing helix chain '2' and resid 724 through 748 removed outlier: 3.784A pdb=" N SER 2 731 " --> pdb=" O SER 2 727 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N TYR 2 734 " --> pdb=" O GLY 2 730 " (cutoff:3.500A) Processing helix chain '2' and resid 755 through 783 removed outlier: 3.632A pdb=" N LYS 2 760 " --> pdb=" O PHE 2 756 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY 2 763 " --> pdb=" O ALA 2 759 " (cutoff:3.500A) Proline residue: 2 778 - end of helix Processing helix chain '2' and resid 787 through 820 removed outlier: 4.120A pdb=" N ALA 2 811 " --> pdb=" O GLY 2 807 " (cutoff:3.500A) Proline residue: 2 812 - end of helix Processing helix chain '3' and resid 65 through 81 removed outlier: 3.710A pdb=" N LYS 3 81 " --> pdb=" O ASP 3 77 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 109 Processing helix chain '3' and resid 110 through 117 removed outlier: 3.516A pdb=" N ARG 3 114 " --> pdb=" O GLU 3 111 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ALA 3 115 " --> pdb=" O PHE 3 112 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU 3 117 " --> pdb=" O ARG 3 114 " (cutoff:3.500A) Processing helix chain '3' and resid 150 through 165 removed outlier: 4.209A pdb=" N LEU 3 163 " --> pdb=" O ASN 3 159 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N PHE 3 164 " --> pdb=" O LEU 3 160 " (cutoff:3.500A) Processing helix chain '3' and resid 193 through 208 removed outlier: 4.164A pdb=" N GLN 3 197 " --> pdb=" O PRO 3 193 " (cutoff:3.500A) Processing helix chain '3' and resid 220 through 237 removed outlier: 4.128A pdb=" N THR 3 225 " --> pdb=" O ASP 3 221 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG 3 237 " --> pdb=" O GLU 3 233 " (cutoff:3.500A) Processing helix chain '3' and resid 254 through 265 Processing helix chain '3' and resid 277 through 291 removed outlier: 3.868A pdb=" N GLU 3 283 " --> pdb=" O ASP 3 279 " (cutoff:3.500A) Processing helix chain '3' and resid 330 through 339 Processing helix chain '3' and resid 350 through 359 Processing helix chain '3' and resid 387 through 389 No H-bonds generated for 'chain '3' and resid 387 through 389' Processing helix chain '3' and resid 390 through 412 Processing helix chain '3' and resid 426 through 434 Processing helix chain '3' and resid 577 through 603 removed outlier: 3.576A pdb=" N VAL 3 581 " --> pdb=" O ALA 3 577 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE 3 598 " --> pdb=" O VAL 3 594 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ILE 3 599 " --> pdb=" O VAL 3 595 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N LYS 3 600 " --> pdb=" O THR 3 596 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N HIS 3 601 " --> pdb=" O VAL 3 597 " (cutoff:3.500A) Processing helix chain '3' and resid 611 through 634 removed outlier: 3.501A pdb=" N GLY 3 621 " --> pdb=" O ILE 3 617 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N THR 3 629 " --> pdb=" O SER 3 625 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N PHE 3 630 " --> pdb=" O TYR 3 626 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N PHE 3 631 " --> pdb=" O CYS 3 627 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N PHE 3 632 " --> pdb=" O MET 3 628 " (cutoff:3.500A) Processing helix chain '3' and resid 637 through 664 removed outlier: 3.810A pdb=" N ALA 3 642 " --> pdb=" O PRO 3 638 " (cutoff:3.500A) Processing helix chain '3' and resid 682 through 702 removed outlier: 3.818A pdb=" N SER 3 686 " --> pdb=" O PHE 3 682 " (cutoff:3.500A) Processing helix chain '3' and resid 704 through 709 removed outlier: 4.061A pdb=" N LEU 3 709 " --> pdb=" O VAL 3 705 " (cutoff:3.500A) Processing helix chain '3' and resid 728 through 755 removed outlier: 4.135A pdb=" N ILE 3 739 " --> pdb=" O SER 3 735 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU 3 747 " --> pdb=" O TYR 3 743 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL 3 748 " --> pdb=" O ASP 3 744 " (cutoff:3.500A) Processing helix chain '3' and resid 761 through 763 No H-bonds generated for 'chain '3' and resid 761 through 763' Processing helix chain '3' and resid 764 through 791 removed outlier: 3.552A pdb=" N CYS 3 779 " --> pdb=" O MET 3 775 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE 3 780 " --> pdb=" O TYR 3 776 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU 3 786 " --> pdb=" O TRP 3 782 " (cutoff:3.500A) Proline residue: 3 787 - end of helix removed outlier: 3.732A pdb=" N TYR 3 790 " --> pdb=" O LEU 3 786 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL 3 791 " --> pdb=" O PRO 3 787 " (cutoff:3.500A) Processing helix chain '3' and resid 798 through 804 Processing helix chain '3' and resid 804 through 819 Processing helix chain '3' and resid 819 through 828 removed outlier: 3.506A pdb=" N ILE 3 825 " --> pdb=" O PRO 3 821 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE 3 826 " --> pdb=" O LYS 3 822 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '2' and resid 84 through 90 removed outlier: 6.580A pdb=" N LEU 2 32 " --> pdb=" O GLY 2 85 " (cutoff:3.500A) removed outlier: 7.513A pdb=" N HIS 2 87 " --> pdb=" O LEU 2 32 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N LEU 2 34 " --> pdb=" O HIS 2 87 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N LEU 2 89 " --> pdb=" O LEU 2 34 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N GLY 2 36 " --> pdb=" O LEU 2 89 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N VAL 2 33 " --> pdb=" O ILE 2 136 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLY 2 138 " --> pdb=" O VAL 2 33 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '2' and resid 162 through 164 removed outlier: 6.090A pdb=" N GLN 2 162 " --> pdb=" O ALA 2 182 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain '2' and resid 234 through 240 removed outlier: 7.847A pdb=" N VAL 2 207 " --> pdb=" O ALA 2 236 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N SER 2 238 " --> pdb=" O VAL 2 207 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N THR 2 209 " --> pdb=" O SER 2 238 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N LYS 2 240 " --> pdb=" O THR 2 209 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ALA 2 211 " --> pdb=" O LYS 2 240 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N TYR 2 206 " --> pdb=" O VAL 2 265 " (cutoff:3.500A) removed outlier: 8.145A pdb=" N VAL 2 267 " --> pdb=" O TYR 2 206 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N SER 2 208 " --> pdb=" O VAL 2 267 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain '2' and resid 315 through 319 removed outlier: 6.507A pdb=" N TYR 2 453 " --> pdb=" O TYR 2 473 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N TYR 2 473 " --> pdb=" O TYR 2 453 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ILE 2 455 " --> pdb=" O VAL 2 471 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG 2 467 " --> pdb=" O LEU 2 459 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '3' and resid 33 through 34 removed outlier: 6.795A pdb=" N LEU 3 39 " --> pdb=" O GLY 3 92 " (cutoff:3.500A) removed outlier: 7.935A pdb=" N HIS 3 94 " --> pdb=" O LEU 3 39 " (cutoff:3.500A) removed outlier: 7.454A pdb=" N LEU 3 41 " --> pdb=" O HIS 3 94 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N LEU 3 96 " --> pdb=" O LEU 3 41 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N GLY 3 43 " --> pdb=" O LEU 3 96 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N VAL 3 40 " --> pdb=" O ILE 3 142 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY 3 144 " --> pdb=" O VAL 3 40 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU 3 44 " --> pdb=" O ILE 3 146 " (cutoff:3.500A) removed outlier: 8.780A pdb=" N ILE 3 169 " --> pdb=" O ALA 3 143 " (cutoff:3.500A) removed outlier: 6.560A pdb=" N VAL 3 145 " --> pdb=" O ILE 3 169 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '3' and resid 48 through 49 Processing sheet with id=AA7, first strand: chain '3' and resid 240 through 247 removed outlier: 7.646A pdb=" N VAL 3 213 " --> pdb=" O ALA 3 242 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N ALA 3 244 " --> pdb=" O VAL 3 213 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N THR 3 215 " --> pdb=" O ALA 3 244 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N LYS 3 246 " --> pdb=" O THR 3 215 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N ALA 3 217 " --> pdb=" O LYS 3 246 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N VAL 3 271 " --> pdb=" O TYR 3 212 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER 3 214 " --> pdb=" O VAL 3 271 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL 3 216 " --> pdb=" O VAL 3 273 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N PHE 3 275 " --> pdb=" O VAL 3 216 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N TRP 3 297 " --> pdb=" O ILE 3 321 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N LEU 3 323 " --> pdb=" O TRP 3 297 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ALA 3 299 " --> pdb=" O LEU 3 323 " (cutoff:3.500A) removed outlier: 8.785A pdb=" N LEU 3 325 " --> pdb=" O ALA 3 299 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N TYR 3 466 " --> pdb=" O HIS 3 485 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N HIS 3 485 " --> pdb=" O TYR 3 466 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N VAL 3 468 " --> pdb=" O VAL 3 483 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL 3 474 " --> pdb=" O LYS 3 477 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '3' and resid 440 through 441 removed outlier: 3.689A pdb=" N PHE 3 440 " --> pdb=" O VAL 3 454 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '3' and resid 518 through 519 removed outlier: 3.635A pdb=" N ILE 3 532 " --> pdb=" O LYS 3 519 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '3' and resid 554 through 555 532 hydrogen bonds defined for protein. 1551 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.25 Time building geometry restraints manager: 3.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1838 1.31 - 1.44: 3046 1.44 - 1.56: 6559 1.56 - 1.69: 1 1.69 - 1.81: 86 Bond restraints: 11530 Sorted by residual: bond pdb=" C10 J9R 21102 " pdb=" N3 J9R 21102 " ideal model delta sigma weight residual 1.448 1.261 0.187 2.00e-02 2.50e+03 8.70e+01 bond pdb=" C6 J9R 21102 " pdb=" N1 J9R 21102 " ideal model delta sigma weight residual 1.335 1.451 -0.116 2.00e-02 2.50e+03 3.38e+01 bond pdb=" C15 J9R 21102 " pdb=" N3 J9R 21102 " ideal model delta sigma weight residual 1.458 1.380 0.078 2.00e-02 2.50e+03 1.50e+01 bond pdb=" C2 J9R 21102 " pdb=" C3 J9R 21102 " ideal model delta sigma weight residual 1.459 1.526 -0.067 2.00e-02 2.50e+03 1.12e+01 bond pdb=" C11 J9R 21102 " pdb=" N3 J9R 21102 " ideal model delta sigma weight residual 1.448 1.385 0.063 2.00e-02 2.50e+03 1.01e+01 ... (remaining 11525 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.01: 15627 2.01 - 4.03: 151 4.03 - 6.04: 20 6.04 - 8.05: 2 8.05 - 10.06: 2 Bond angle restraints: 15802 Sorted by residual: angle pdb=" C CYS 2 500 " pdb=" CA CYS 2 500 " pdb=" CB CYS 2 500 " ideal model delta sigma weight residual 117.23 111.22 6.01 1.36e+00 5.41e-01 1.95e+01 angle pdb=" CA CYS 2 500 " pdb=" C CYS 2 500 " pdb=" N SER 2 501 " ideal model delta sigma weight residual 119.98 117.14 2.84 8.50e-01 1.38e+00 1.11e+01 angle pdb=" CA PRO 3 139 " pdb=" N PRO 3 139 " pdb=" CD PRO 3 139 " ideal model delta sigma weight residual 112.00 107.38 4.62 1.40e+00 5.10e-01 1.09e+01 angle pdb=" CA LEU 2 639 " pdb=" CB LEU 2 639 " pdb=" CG LEU 2 639 " ideal model delta sigma weight residual 116.30 126.36 -10.06 3.50e+00 8.16e-02 8.27e+00 angle pdb=" C GLU 2 222 " pdb=" N ALA 2 223 " pdb=" CA ALA 2 223 " ideal model delta sigma weight residual 121.54 127.00 -5.46 1.91e+00 2.74e-01 8.17e+00 ... (remaining 15797 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.99: 6696 18.99 - 37.99: 503 37.99 - 56.98: 87 56.98 - 75.98: 18 75.98 - 94.97: 13 Dihedral angle restraints: 7317 sinusoidal: 2873 harmonic: 4444 Sorted by residual: dihedral pdb=" CB CYS 2 525 " pdb=" SG CYS 2 525 " pdb=" SG CYS 2 537 " pdb=" CB CYS 2 537 " ideal model delta sinusoidal sigma weight residual 93.00 178.71 -85.71 1 1.00e+01 1.00e-02 8.88e+01 dihedral pdb=" CB CYS 3 412 " pdb=" SG CYS 3 412 " pdb=" SG CYS 3 419 " pdb=" CB CYS 3 419 " ideal model delta sinusoidal sigma weight residual 93.00 168.75 -75.75 1 1.00e+01 1.00e-02 7.24e+01 dihedral pdb=" CB CYS 2 632 " pdb=" SG CYS 2 632 " pdb=" SG CYS 2 721 " pdb=" CB CYS 2 721 " ideal model delta sinusoidal sigma weight residual 93.00 161.91 -68.91 1 1.00e+01 1.00e-02 6.15e+01 ... (remaining 7314 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 1140 0.028 - 0.056: 457 0.056 - 0.084: 137 0.084 - 0.112: 95 0.112 - 0.140: 18 Chirality restraints: 1847 Sorted by residual: chirality pdb=" CA THR 2 595 " pdb=" N THR 2 595 " pdb=" C THR 2 595 " pdb=" CB THR 2 595 " both_signs ideal model delta sigma weight residual False 2.53 2.39 0.14 2.00e-01 2.50e+01 4.93e-01 chirality pdb=" CA ILE 2 523 " pdb=" N ILE 2 523 " pdb=" C ILE 2 523 " pdb=" CB ILE 2 523 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.49e-01 chirality pdb=" CA SER 3 684 " pdb=" N SER 3 684 " pdb=" C SER 3 684 " pdb=" CB SER 3 684 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.02e-01 ... (remaining 1844 not shown) Planarity restraints: 2009 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE 3 138 " -0.063 5.00e-02 4.00e+02 9.29e-02 1.38e+01 pdb=" N PRO 3 139 " 0.161 5.00e-02 4.00e+02 pdb=" CA PRO 3 139 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO 3 139 " -0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ALA 2 223 " -0.012 2.00e-02 2.50e+03 2.47e-02 6.09e+00 pdb=" C ALA 2 223 " 0.043 2.00e-02 2.50e+03 pdb=" O ALA 2 223 " -0.016 2.00e-02 2.50e+03 pdb=" N PHE 2 224 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU 2 218 " 0.009 2.00e-02 2.50e+03 1.74e-02 3.04e+00 pdb=" C GLU 2 218 " -0.030 2.00e-02 2.50e+03 pdb=" O GLU 2 218 " 0.011 2.00e-02 2.50e+03 pdb=" N THR 2 219 " 0.010 2.00e-02 2.50e+03 ... (remaining 2006 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.80: 2935 2.80 - 3.33: 10784 3.33 - 3.85: 18349 3.85 - 4.38: 20241 4.38 - 4.90: 35768 Nonbonded interactions: 88077 Sorted by model distance: nonbonded pdb=" O TYR 3 212 " pdb=" OG1 THR 3 506 " model vdw 2.278 3.040 nonbonded pdb=" OG SER 3 151 " pdb=" O GLU 31001 " model vdw 2.303 3.040 nonbonded pdb=" OG SER 3 149 " pdb=" OE1 GLU 31001 " model vdw 2.329 3.040 nonbonded pdb=" O GLY 3 579 " pdb=" OG1 THR 3 582 " model vdw 2.355 3.040 nonbonded pdb=" O ASP 2 421 " pdb=" ND2 ASN 2 425 " model vdw 2.361 3.120 ... (remaining 88072 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.840 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: 0.010 Extract box with map and model: 0.400 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 27.060 Find NCS groups from input model: 0.180 Set up NCS constraints: 0.050 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:2.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 33.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6638 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 0.187 11550 Z= 0.174 Angle : 0.488 10.063 15844 Z= 0.242 Chirality : 0.039 0.140 1847 Planarity : 0.003 0.093 2007 Dihedral : 13.565 94.974 4387 Min Nonbonded Distance : 2.278 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 0.10 % Allowed : 12.94 % Favored : 86.97 % 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: 0.18 (0.22), residues: 1519 helix: 1.86 (0.20), residues: 677 sheet: -1.35 (0.46), residues: 147 loop : -1.35 (0.23), residues: 695 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP 2 545 HIS 0.002 0.000 HIS 3 346 PHE 0.011 0.001 PHE 2 250 TYR 0.012 0.001 TYR 2 458 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00194 ( 2) link_NAG-ASN : angle 0.60933 ( 6) hydrogen bonds : bond 0.19472 ( 532) hydrogen bonds : angle 5.42292 ( 1551) SS BOND : bond 0.00078 ( 18) SS BOND : angle 0.27766 ( 36) covalent geometry : bond 0.00355 (11530) covalent geometry : angle 0.48849 (15802) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 98 time to evaluate : 1.113 Fit side-chains outliers start: 1 outliers final: 1 residues processed: 99 average time/residue: 0.1895 time to fit residues: 29.2274 Evaluate side-chains 91 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 90 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 128 optimal weight: 20.0000 chunk 115 optimal weight: 0.8980 chunk 63 optimal weight: 9.9990 chunk 39 optimal weight: 0.5980 chunk 77 optimal weight: 1.9990 chunk 61 optimal weight: 5.9990 chunk 119 optimal weight: 1.9990 chunk 46 optimal weight: 20.0000 chunk 72 optimal weight: 10.0000 chunk 88 optimal weight: 0.9980 chunk 138 optimal weight: 9.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 735 ASN 3 168 GLN 3 345 ASN 3 369 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4387 r_free = 0.4387 target = 0.201263 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.4087 r_free = 0.4087 target = 0.171229 restraints weight = 13831.101| |-----------------------------------------------------------------------------| r_work (start): 0.4090 rms_B_bonded: 1.38 r_work: 0.3634 rms_B_bonded: 2.13 restraints_weight: 0.5000 r_work: 0.3426 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3426 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7682 moved from start: 0.1665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 11550 Z= 0.244 Angle : 0.602 7.958 15844 Z= 0.312 Chirality : 0.044 0.167 1847 Planarity : 0.005 0.065 2007 Dihedral : 5.436 59.935 2288 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.53 % Favored : 94.47 % Rotamer: Outliers : 2.49 % Allowed : 13.53 % Favored : 83.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.22), residues: 1519 helix: 1.47 (0.20), residues: 689 sheet: -1.60 (0.44), residues: 155 loop : -1.46 (0.23), residues: 675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP 2 545 HIS 0.003 0.001 HIS 3 402 PHE 0.020 0.002 PHE 3 598 TYR 0.024 0.002 TYR 3 212 ARG 0.006 0.001 ARG 3 68 Details of bonding type rmsd link_NAG-ASN : bond 0.00242 ( 2) link_NAG-ASN : angle 0.93356 ( 6) hydrogen bonds : bond 0.04916 ( 532) hydrogen bonds : angle 4.62831 ( 1551) SS BOND : bond 0.00218 ( 18) SS BOND : angle 0.67202 ( 36) covalent geometry : bond 0.00578 (11530) covalent geometry : angle 0.60163 (15802) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 85 time to evaluate : 1.107 Fit side-chains REVERT: 3 232 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.6664 (mp10) REVERT: 3 276 MET cc_start: 0.8569 (ptm) cc_final: 0.8051 (ptm) REVERT: 3 453 ILE cc_start: 0.8903 (mm) cc_final: 0.8640 (mm) REVERT: 3 501 ARG cc_start: 0.8216 (mmm-85) cc_final: 0.7996 (mmm-85) outliers start: 25 outliers final: 17 residues processed: 103 average time/residue: 0.1867 time to fit residues: 30.0970 Evaluate side-chains 101 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 83 time to evaluate : 1.122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 399 LEU Chi-restraints excluded: chain 2 residue 501 SER Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 691 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 499 TRP Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 824 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 22 optimal weight: 0.9980 chunk 31 optimal weight: 7.9990 chunk 69 optimal weight: 0.8980 chunk 75 optimal weight: 5.9990 chunk 34 optimal weight: 0.5980 chunk 111 optimal weight: 0.5980 chunk 5 optimal weight: 0.9990 chunk 6 optimal weight: 1.9990 chunk 7 optimal weight: 0.9990 chunk 85 optimal weight: 0.7980 chunk 103 optimal weight: 0.5980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4401 r_free = 0.4401 target = 0.202841 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 79)----------------| | r_work = 0.4139 r_free = 0.4139 target = 0.176667 restraints weight = 14009.118| |-----------------------------------------------------------------------------| r_work (start): 0.4132 rms_B_bonded: 0.98 r_work: 0.3766 rms_B_bonded: 1.64 restraints_weight: 0.5000 r_work: 0.3553 rms_B_bonded: 3.38 restraints_weight: 0.2500 r_work: 0.3439 rms_B_bonded: 4.86 restraints_weight: 0.1250 r_work (final): 0.3439 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7683 moved from start: 0.1810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 11550 Z= 0.149 Angle : 0.504 8.132 15844 Z= 0.258 Chirality : 0.040 0.137 1847 Planarity : 0.004 0.056 2007 Dihedral : 4.997 61.797 2285 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 2.59 % Allowed : 14.53 % Favored : 82.89 % 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: -0.13 (0.22), residues: 1519 helix: 1.56 (0.20), residues: 690 sheet: -1.70 (0.43), residues: 155 loop : -1.47 (0.23), residues: 674 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 2 545 HIS 0.003 0.001 HIS 3 346 PHE 0.015 0.001 PHE 3 598 TYR 0.018 0.001 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00150 ( 2) link_NAG-ASN : angle 0.83782 ( 6) hydrogen bonds : bond 0.04295 ( 532) hydrogen bonds : angle 4.38424 ( 1551) SS BOND : bond 0.00144 ( 18) SS BOND : angle 0.47382 ( 36) covalent geometry : bond 0.00339 (11530) covalent geometry : angle 0.50431 (15802) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 85 time to evaluate : 1.197 Fit side-chains REVERT: 3 276 MET cc_start: 0.8563 (ptm) cc_final: 0.8227 (ptm) REVERT: 3 453 ILE cc_start: 0.8971 (mm) cc_final: 0.8648 (mm) outliers start: 26 outliers final: 17 residues processed: 104 average time/residue: 0.1836 time to fit residues: 30.1613 Evaluate side-chains 99 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 82 time to evaluate : 1.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 691 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 55 GLU Chi-restraints excluded: chain 3 residue 102 ASP Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 824 HIS Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 89 optimal weight: 1.9990 chunk 114 optimal weight: 0.6980 chunk 142 optimal weight: 9.9990 chunk 20 optimal weight: 0.9980 chunk 26 optimal weight: 2.9990 chunk 25 optimal weight: 5.9990 chunk 0 optimal weight: 3.9990 chunk 10 optimal weight: 0.2980 chunk 107 optimal weight: 0.5980 chunk 97 optimal weight: 2.9990 chunk 115 optimal weight: 1.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 365 HIS 2 469 GLN 3 345 ASN ** 3 408 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4375 r_free = 0.4375 target = 0.200129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.167880 restraints weight = 13822.971| |-----------------------------------------------------------------------------| r_work (start): 0.4057 rms_B_bonded: 1.29 r_work: 0.3653 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.3500 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3500 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7606 moved from start: 0.2271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 11550 Z= 0.183 Angle : 0.550 11.271 15844 Z= 0.278 Chirality : 0.042 0.141 1847 Planarity : 0.004 0.061 2007 Dihedral : 5.357 63.688 2285 Min Nonbonded Distance : 2.576 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.66 % Favored : 94.34 % Rotamer: Outliers : 3.58 % Allowed : 14.53 % Favored : 81.89 % 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: -0.22 (0.22), residues: 1519 helix: 1.57 (0.20), residues: 683 sheet: -2.10 (0.42), residues: 146 loop : -1.51 (0.23), residues: 690 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 3 576 HIS 0.003 0.001 HIS 3 402 PHE 0.020 0.001 PHE 2 250 TYR 0.018 0.002 TYR 3 212 ARG 0.004 0.000 ARG 2 57 Details of bonding type rmsd link_NAG-ASN : bond 0.00146 ( 2) link_NAG-ASN : angle 1.02191 ( 6) hydrogen bonds : bond 0.04065 ( 532) hydrogen bonds : angle 4.37905 ( 1551) SS BOND : bond 0.00167 ( 18) SS BOND : angle 0.56966 ( 36) covalent geometry : bond 0.00431 (11530) covalent geometry : angle 0.54958 (15802) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 86 time to evaluate : 1.290 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8263 (tp) REVERT: 2 422 PHE cc_start: 0.6481 (m-10) cc_final: 0.5988 (m-10) REVERT: 3 186 TYR cc_start: 0.8142 (m-80) cc_final: 0.7757 (m-80) REVERT: 3 232 GLN cc_start: 0.7952 (OUTLIER) cc_final: 0.7098 (mp10) REVERT: 3 275 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7402 (t80) REVERT: 3 276 MET cc_start: 0.8524 (OUTLIER) cc_final: 0.8194 (ptm) REVERT: 3 453 ILE cc_start: 0.8980 (mm) cc_final: 0.8621 (mm) outliers start: 36 outliers final: 23 residues processed: 112 average time/residue: 0.1793 time to fit residues: 32.4719 Evaluate side-chains 110 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 83 time to evaluate : 1.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 55 GLU Chi-restraints excluded: chain 3 residue 102 ASP Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 239 ILE Chi-restraints excluded: chain 3 residue 271 VAL Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 149 optimal weight: 8.9990 chunk 99 optimal weight: 0.5980 chunk 22 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 50 optimal weight: 0.0670 chunk 27 optimal weight: 0.9990 chunk 40 optimal weight: 2.9990 chunk 101 optimal weight: 0.5980 chunk 4 optimal weight: 0.6980 chunk 29 optimal weight: 2.9990 chunk 128 optimal weight: 9.9990 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 41 HIS 3 345 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4401 r_free = 0.4401 target = 0.201193 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.154863 restraints weight = 13982.381| |-----------------------------------------------------------------------------| r_work (start): 0.3903 rms_B_bonded: 1.88 r_work: 0.3479 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3318 rms_B_bonded: 3.98 restraints_weight: 0.2500 r_work (final): 0.3318 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7610 moved from start: 0.2309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 11550 Z= 0.131 Angle : 0.504 11.238 15844 Z= 0.254 Chirality : 0.040 0.132 1847 Planarity : 0.004 0.063 2007 Dihedral : 5.291 61.947 2285 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 3.28 % Allowed : 15.52 % Favored : 81.19 % 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: -0.15 (0.22), residues: 1519 helix: 1.67 (0.20), residues: 683 sheet: -2.05 (0.43), residues: 146 loop : -1.52 (0.23), residues: 690 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP 3 576 HIS 0.004 0.001 HIS 2 41 PHE 0.015 0.001 PHE 2 250 TYR 0.015 0.001 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00150 ( 2) link_NAG-ASN : angle 0.86207 ( 6) hydrogen bonds : bond 0.03807 ( 532) hydrogen bonds : angle 4.25839 ( 1551) SS BOND : bond 0.00127 ( 18) SS BOND : angle 0.46478 ( 36) covalent geometry : bond 0.00299 (11530) covalent geometry : angle 0.50344 (15802) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 86 time to evaluate : 1.215 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8210 (tp) REVERT: 2 422 PHE cc_start: 0.6435 (m-10) cc_final: 0.5993 (m-10) REVERT: 3 232 GLN cc_start: 0.7602 (OUTLIER) cc_final: 0.6747 (mp10) REVERT: 3 275 PHE cc_start: 0.8393 (OUTLIER) cc_final: 0.7313 (t80) REVERT: 3 276 MET cc_start: 0.8589 (OUTLIER) cc_final: 0.8231 (ptm) REVERT: 3 406 LYS cc_start: 0.7555 (ttpt) cc_final: 0.7286 (ttpt) REVERT: 3 453 ILE cc_start: 0.8827 (mm) cc_final: 0.8467 (mm) REVERT: 3 501 ARG cc_start: 0.7787 (mmm-85) cc_final: 0.7491 (mmm-85) outliers start: 33 outliers final: 23 residues processed: 109 average time/residue: 0.1848 time to fit residues: 32.1134 Evaluate side-chains 113 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 86 time to evaluate : 1.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 691 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 55 GLU Chi-restraints excluded: chain 3 residue 102 ASP Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 8 optimal weight: 0.0670 chunk 122 optimal weight: 10.0000 chunk 63 optimal weight: 9.9990 chunk 137 optimal weight: 30.0000 chunk 21 optimal weight: 6.9990 chunk 43 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 15 optimal weight: 0.6980 chunk 146 optimal weight: 50.0000 chunk 22 optimal weight: 0.9980 chunk 37 optimal weight: 0.5980 overall best weight: 0.6718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 345 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4386 r_free = 0.4386 target = 0.201225 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 84)----------------| | r_work = 0.4084 r_free = 0.4084 target = 0.171222 restraints weight = 13955.310| |-----------------------------------------------------------------------------| r_work (start): 0.4081 rms_B_bonded: 1.23 r_work: 0.3682 rms_B_bonded: 2.04 restraints_weight: 0.5000 r_work: 0.3498 rms_B_bonded: 3.88 restraints_weight: 0.2500 r_work (final): 0.3498 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7612 moved from start: 0.2385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 11550 Z= 0.144 Angle : 0.508 11.710 15844 Z= 0.255 Chirality : 0.040 0.133 1847 Planarity : 0.004 0.065 2007 Dihedral : 5.307 61.976 2285 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 3.08 % Allowed : 16.62 % Favored : 80.30 % 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: -0.15 (0.22), residues: 1519 helix: 1.67 (0.20), residues: 692 sheet: -1.98 (0.41), residues: 156 loop : -1.56 (0.23), residues: 671 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 576 HIS 0.002 0.001 HIS 3 485 PHE 0.015 0.001 PHE 3 74 TYR 0.014 0.001 TYR 3 212 ARG 0.005 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00137 ( 2) link_NAG-ASN : angle 0.90111 ( 6) hydrogen bonds : bond 0.03777 ( 532) hydrogen bonds : angle 4.23665 ( 1551) SS BOND : bond 0.00140 ( 18) SS BOND : angle 0.45856 ( 36) covalent geometry : bond 0.00336 (11530) covalent geometry : angle 0.50826 (15802) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 84 time to evaluate : 1.127 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8237 (tp) REVERT: 2 422 PHE cc_start: 0.6425 (m-80) cc_final: 0.6059 (m-10) REVERT: 3 232 GLN cc_start: 0.7722 (OUTLIER) cc_final: 0.6988 (mp10) REVERT: 3 275 PHE cc_start: 0.8210 (OUTLIER) cc_final: 0.7266 (t80) REVERT: 3 276 MET cc_start: 0.8454 (OUTLIER) cc_final: 0.8091 (ptm) REVERT: 3 453 ILE cc_start: 0.8963 (mm) cc_final: 0.8588 (mm) outliers start: 31 outliers final: 23 residues processed: 106 average time/residue: 0.1719 time to fit residues: 29.0461 Evaluate side-chains 109 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 82 time to evaluate : 1.122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 595 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 102 ASP Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 91 optimal weight: 0.9990 chunk 20 optimal weight: 0.7980 chunk 122 optimal weight: 2.9990 chunk 33 optimal weight: 0.7980 chunk 82 optimal weight: 0.9980 chunk 101 optimal weight: 0.9980 chunk 95 optimal weight: 3.9990 chunk 89 optimal weight: 0.0270 chunk 145 optimal weight: 8.9990 chunk 34 optimal weight: 0.1980 chunk 123 optimal weight: 0.0770 overall best weight: 0.3796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 345 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4409 r_free = 0.4409 target = 0.201797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 87)----------------| | r_work = 0.3878 r_free = 0.3878 target = 0.149350 restraints weight = 14206.440| |-----------------------------------------------------------------------------| r_work (start): 0.3828 rms_B_bonded: 2.03 r_work: 0.3482 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.3313 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7576 moved from start: 0.2388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11550 Z= 0.111 Angle : 0.495 11.922 15844 Z= 0.247 Chirality : 0.039 0.133 1847 Planarity : 0.004 0.065 2007 Dihedral : 5.252 61.926 2285 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 2.99 % Allowed : 16.92 % Favored : 80.10 % 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: -0.07 (0.22), residues: 1519 helix: 1.75 (0.20), residues: 691 sheet: -2.11 (0.41), residues: 151 loop : -1.50 (0.23), residues: 677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 3 576 HIS 0.002 0.000 HIS 3 485 PHE 0.014 0.001 PHE 2 250 TYR 0.012 0.001 TYR 3 212 ARG 0.005 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00181 ( 2) link_NAG-ASN : angle 0.80297 ( 6) hydrogen bonds : bond 0.03615 ( 532) hydrogen bonds : angle 4.15056 ( 1551) SS BOND : bond 0.00110 ( 18) SS BOND : angle 0.38536 ( 36) covalent geometry : bond 0.00251 (11530) covalent geometry : angle 0.49467 (15802) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 85 time to evaluate : 1.187 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8171 (tp) REVERT: 3 275 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.7264 (t80) REVERT: 3 276 MET cc_start: 0.8553 (OUTLIER) cc_final: 0.8239 (ptm) REVERT: 3 406 LYS cc_start: 0.7318 (ttpt) cc_final: 0.7051 (ttpt) REVERT: 3 453 ILE cc_start: 0.8793 (mm) cc_final: 0.8433 (mm) outliers start: 30 outliers final: 23 residues processed: 107 average time/residue: 0.1744 time to fit residues: 30.0341 Evaluate side-chains 110 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 84 time to evaluate : 1.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 501 SER Chi-restraints excluded: chain 2 residue 595 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 163 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 410 THR Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 57 optimal weight: 8.9990 chunk 68 optimal weight: 0.7980 chunk 35 optimal weight: 0.9980 chunk 56 optimal weight: 10.0000 chunk 105 optimal weight: 0.0770 chunk 3 optimal weight: 0.9990 chunk 140 optimal weight: 7.9990 chunk 92 optimal weight: 0.9980 chunk 9 optimal weight: 0.6980 chunk 13 optimal weight: 2.9990 chunk 125 optimal weight: 0.1980 overall best weight: 0.5538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4402 r_free = 0.4402 target = 0.201102 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 92)----------------| | r_work = 0.3868 r_free = 0.3868 target = 0.148546 restraints weight = 14110.035| |-----------------------------------------------------------------------------| r_work (start): 0.3818 rms_B_bonded: 2.06 r_work: 0.3468 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3300 rms_B_bonded: 3.99 restraints_weight: 0.2500 r_work (final): 0.3300 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7591 moved from start: 0.2497 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 11550 Z= 0.129 Angle : 0.507 11.987 15844 Z= 0.253 Chirality : 0.040 0.135 1847 Planarity : 0.004 0.065 2007 Dihedral : 5.284 61.830 2285 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.27 % Favored : 94.73 % Rotamer: Outliers : 2.69 % Allowed : 17.31 % Favored : 80.00 % 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: -0.07 (0.22), residues: 1519 helix: 1.77 (0.20), residues: 688 sheet: -2.19 (0.41), residues: 151 loop : -1.49 (0.23), residues: 680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 576 HIS 0.002 0.000 HIS 3 485 PHE 0.014 0.001 PHE 3 74 TYR 0.013 0.001 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00153 ( 2) link_NAG-ASN : angle 0.89213 ( 6) hydrogen bonds : bond 0.03624 ( 532) hydrogen bonds : angle 4.14606 ( 1551) SS BOND : bond 0.00123 ( 18) SS BOND : angle 0.45192 ( 36) covalent geometry : bond 0.00300 (11530) covalent geometry : angle 0.50738 (15802) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 85 time to evaluate : 1.196 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8193 (tp) REVERT: 3 232 GLN cc_start: 0.7409 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: 3 275 PHE cc_start: 0.8451 (OUTLIER) cc_final: 0.7326 (t80) REVERT: 3 276 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.8256 (ptm) REVERT: 3 406 LYS cc_start: 0.7291 (ttpt) cc_final: 0.7023 (ttpt) REVERT: 3 453 ILE cc_start: 0.8801 (mm) cc_final: 0.8437 (mm) outliers start: 27 outliers final: 23 residues processed: 104 average time/residue: 0.1926 time to fit residues: 32.0462 Evaluate side-chains 111 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 84 time to evaluate : 1.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 501 SER Chi-restraints excluded: chain 2 residue 595 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 163 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 410 THR Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 88 optimal weight: 0.5980 chunk 76 optimal weight: 3.9990 chunk 81 optimal weight: 0.2980 chunk 32 optimal weight: 1.9990 chunk 31 optimal weight: 6.9990 chunk 114 optimal weight: 0.7980 chunk 146 optimal weight: 50.0000 chunk 101 optimal weight: 0.5980 chunk 116 optimal weight: 0.0770 chunk 51 optimal weight: 10.0000 chunk 18 optimal weight: 0.8980 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4407 r_free = 0.4407 target = 0.201602 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 86)----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.151985 restraints weight = 14196.380| |-----------------------------------------------------------------------------| r_work (start): 0.3865 rms_B_bonded: 1.89 r_work: 0.3494 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.3328 rms_B_bonded: 3.83 restraints_weight: 0.2500 r_work (final): 0.3328 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7538 moved from start: 0.2533 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 11550 Z= 0.118 Angle : 0.501 12.220 15844 Z= 0.248 Chirality : 0.040 0.133 1847 Planarity : 0.004 0.066 2007 Dihedral : 5.242 61.514 2285 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 2.99 % Allowed : 17.01 % Favored : 80.00 % 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: -0.02 (0.22), residues: 1519 helix: 1.79 (0.20), residues: 690 sheet: -2.15 (0.41), residues: 151 loop : -1.44 (0.23), residues: 678 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP 3 499 HIS 0.002 0.000 HIS 3 485 PHE 0.013 0.001 PHE 2 250 TYR 0.011 0.001 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00167 ( 2) link_NAG-ASN : angle 0.82522 ( 6) hydrogen bonds : bond 0.03490 ( 532) hydrogen bonds : angle 4.08723 ( 1551) SS BOND : bond 0.00126 ( 18) SS BOND : angle 0.38656 ( 36) covalent geometry : bond 0.00272 (11530) covalent geometry : angle 0.50061 (15802) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 85 time to evaluate : 1.120 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8163 (tp) REVERT: 2 422 PHE cc_start: 0.6335 (m-10) cc_final: 0.5971 (m-10) REVERT: 3 232 GLN cc_start: 0.7338 (OUTLIER) cc_final: 0.6712 (mp10) REVERT: 3 275 PHE cc_start: 0.8365 (OUTLIER) cc_final: 0.7224 (t80) REVERT: 3 276 MET cc_start: 0.8543 (OUTLIER) cc_final: 0.8253 (ptm) REVERT: 3 406 LYS cc_start: 0.7361 (ttpt) cc_final: 0.7078 (ttpt) REVERT: 3 453 ILE cc_start: 0.8793 (mm) cc_final: 0.8435 (mm) REVERT: 3 501 ARG cc_start: 0.8036 (mmm-85) cc_final: 0.7699 (mmm-85) outliers start: 30 outliers final: 25 residues processed: 105 average time/residue: 0.1821 time to fit residues: 30.2847 Evaluate side-chains 113 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 84 time to evaluate : 1.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 501 SER Chi-restraints excluded: chain 2 residue 595 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 163 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 410 THR Chi-restraints excluded: chain 3 residue 459 PHE Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 20 optimal weight: 0.9990 chunk 17 optimal weight: 1.9990 chunk 73 optimal weight: 20.0000 chunk 36 optimal weight: 0.0040 chunk 138 optimal weight: 7.9990 chunk 53 optimal weight: 6.9990 chunk 112 optimal weight: 0.5980 chunk 89 optimal weight: 0.6980 chunk 68 optimal weight: 9.9990 chunk 24 optimal weight: 0.9990 chunk 22 optimal weight: 0.5980 overall best weight: 0.5794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4384 r_free = 0.4384 target = 0.201185 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.4024 r_free = 0.4024 target = 0.165337 restraints weight = 13800.780| |-----------------------------------------------------------------------------| r_work (start): 0.4024 rms_B_bonded: 1.52 r_work: 0.3593 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.3424 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3424 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7677 moved from start: 0.2625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 11550 Z= 0.131 Angle : 0.511 12.102 15844 Z= 0.253 Chirality : 0.040 0.136 1847 Planarity : 0.004 0.065 2007 Dihedral : 5.283 61.428 2285 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 2.99 % Allowed : 17.11 % Favored : 79.90 % 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: -0.01 (0.22), residues: 1519 helix: 1.80 (0.20), residues: 689 sheet: -2.18 (0.42), residues: 151 loop : -1.43 (0.23), residues: 679 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 576 HIS 0.002 0.000 HIS 3 485 PHE 0.015 0.001 PHE 3 74 TYR 0.010 0.001 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00137 ( 2) link_NAG-ASN : angle 0.92408 ( 6) hydrogen bonds : bond 0.03535 ( 532) hydrogen bonds : angle 4.11156 ( 1551) SS BOND : bond 0.00135 ( 18) SS BOND : angle 0.41332 ( 36) covalent geometry : bond 0.00306 (11530) covalent geometry : angle 0.51109 (15802) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3038 Ramachandran restraints generated. 1519 Oldfield, 0 Emsley, 1519 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 84 time to evaluate : 1.259 Fit side-chains REVERT: 2 62 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8228 (tp) REVERT: 2 422 PHE cc_start: 0.6358 (m-10) cc_final: 0.5908 (m-10) REVERT: 3 232 GLN cc_start: 0.7712 (OUTLIER) cc_final: 0.7020 (mp10) REVERT: 3 275 PHE cc_start: 0.8331 (OUTLIER) cc_final: 0.7385 (t80) REVERT: 3 276 MET cc_start: 0.8487 (OUTLIER) cc_final: 0.8154 (ptm) REVERT: 3 453 ILE cc_start: 0.8988 (mm) cc_final: 0.8633 (mm) outliers start: 30 outliers final: 25 residues processed: 105 average time/residue: 0.1913 time to fit residues: 32.2309 Evaluate side-chains 109 residues out of total 1302 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 80 time to evaluate : 1.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 62 LEU Chi-restraints excluded: chain 2 residue 95 ASP Chi-restraints excluded: chain 2 residue 219 THR Chi-restraints excluded: chain 2 residue 265 VAL Chi-restraints excluded: chain 2 residue 316 THR Chi-restraints excluded: chain 2 residue 501 SER Chi-restraints excluded: chain 2 residue 595 THR Chi-restraints excluded: chain 2 residue 634 LEU Chi-restraints excluded: chain 2 residue 643 PHE Chi-restraints excluded: chain 2 residue 651 LEU Chi-restraints excluded: chain 2 residue 718 THR Chi-restraints excluded: chain 3 residue 163 LEU Chi-restraints excluded: chain 3 residue 190 THR Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 232 GLN Chi-restraints excluded: chain 3 residue 272 VAL Chi-restraints excluded: chain 3 residue 275 PHE Chi-restraints excluded: chain 3 residue 276 MET Chi-restraints excluded: chain 3 residue 309 ILE Chi-restraints excluded: chain 3 residue 345 ASN Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 410 THR Chi-restraints excluded: chain 3 residue 474 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 494 VAL Chi-restraints excluded: chain 3 residue 639 VAL Chi-restraints excluded: chain 3 residue 646 LEU Chi-restraints excluded: chain 3 residue 1001 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 152 random chunks: chunk 120 optimal weight: 2.9990 chunk 129 optimal weight: 5.9990 chunk 3 optimal weight: 0.9980 chunk 94 optimal weight: 2.9990 chunk 14 optimal weight: 0.9980 chunk 115 optimal weight: 0.8980 chunk 99 optimal weight: 1.9990 chunk 44 optimal weight: 0.7980 chunk 118 optimal weight: 0.9990 chunk 22 optimal weight: 2.9990 chunk 67 optimal weight: 20.0000 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4369 r_free = 0.4369 target = 0.199480 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 88)----------------| | r_work = 0.4109 r_free = 0.4109 target = 0.173904 restraints weight = 13798.674| |-----------------------------------------------------------------------------| r_work (start): 0.4112 rms_B_bonded: 1.08 r_work: 0.3666 rms_B_bonded: 1.75 restraints_weight: 0.5000 r_work: 0.3462 rms_B_bonded: 3.36 restraints_weight: 0.2500 r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7670 moved from start: 0.2825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 11550 Z= 0.178 Angle : 0.551 11.971 15844 Z= 0.275 Chirality : 0.041 0.132 1847 Planarity : 0.004 0.066 2007 Dihedral : 5.430 61.586 2285 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 2.99 % Allowed : 17.31 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.22), residues: 1519 helix: 1.71 (0.20), residues: 691 sheet: -2.32 (0.41), residues: 151 loop : -1.47 (0.23), residues: 677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 529 HIS 0.004 0.001 HIS 3 402 PHE 0.017 0.001 PHE 2 67 TYR 0.019 0.002 TYR 3 212 ARG 0.004 0.000 ARG 3 370 Details of bonding type rmsd link_NAG-ASN : bond 0.00170 ( 2) link_NAG-ASN : angle 1.08005 ( 6) hydrogen bonds : bond 0.03760 ( 532) hydrogen bonds : angle 4.24365 ( 1551) SS BOND : bond 0.00179 ( 18) SS BOND : angle 0.54413 ( 36) covalent geometry : bond 0.00421 (11530) covalent geometry : angle 0.55052 (15802) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6843.86 seconds wall clock time: 118 minutes 37.19 seconds (7117.19 seconds total)