Starting phenix.real_space_refine on Sun Aug 24 20:02:29 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314.map" model { file = "/net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8tjy_41314/08_2025/8tjy_41314_neut.cif" } resolution = 2.79 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 64 5.16 5 C 14584 2.51 5 N 3748 2.21 5 O 4296 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 22692 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 3892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3892 Classifications: {'peptide': 476} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 1781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1781 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 5, 'TRANS': 215} Chain breaks: 1 Chain: "C" Number of atoms: 3892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3892 Classifications: {'peptide': 476} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 1781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1781 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 5, 'TRANS': 215} Chain breaks: 1 Chain: "E" Number of atoms: 3892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3892 Classifications: {'peptide': 476} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 1781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1781 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 5, 'TRANS': 215} Chain breaks: 1 Chain: "G" Number of atoms: 3892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3892 Classifications: {'peptide': 476} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 467} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 1781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1781 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 5, 'TRANS': 215} Chain breaks: 1 Time building chain proxies: 5.14, per 1000 atoms: 0.23 Number of scatterers: 22692 At special positions: 0 Unit cell: (164.64, 191.52, 110.88, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 64 16.00 O 4296 8.00 N 3748 7.00 C 14584 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.06 Conformation dependent library (CDL) restraints added in 988.2 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5240 Finding SS restraints... Secondary structure from input PDB file: 132 helices and 20 sheets defined 49.4% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.71 Creating SS restraints... Processing helix chain 'A' and resid 33 through 47 removed outlier: 3.671A pdb=" N LEU A 39 " --> pdb=" O LYS A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 47 through 52 Processing helix chain 'A' and resid 60 through 64 Processing helix chain 'A' and resid 84 through 91 Processing helix chain 'A' and resid 144 through 147 Processing helix chain 'A' and resid 259 through 274 Processing helix chain 'A' and resid 295 through 309 Processing helix chain 'A' and resid 310 through 313 removed outlier: 4.000A pdb=" N LYS A 313 " --> pdb=" O SER A 310 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 310 through 313' Processing helix chain 'A' and resid 321 through 326 removed outlier: 3.642A pdb=" N LEU A 324 " --> pdb=" O SER A 321 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR A 326 " --> pdb=" O GLU A 323 " (cutoff:3.500A) Processing helix chain 'A' and resid 353 through 357 removed outlier: 4.632A pdb=" N SER A 357 " --> pdb=" O ALA A 354 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 370 removed outlier: 3.559A pdb=" N LYS A 364 " --> pdb=" O LYS A 360 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N SER A 368 " --> pdb=" O LYS A 364 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA A 369 " --> pdb=" O ALA A 365 " (cutoff:3.500A) Processing helix chain 'A' and resid 380 through 395 Processing helix chain 'A' and resid 413 through 424 removed outlier: 3.706A pdb=" N THR A 419 " --> pdb=" O HIS A 415 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 456 removed outlier: 3.869A pdb=" N LEU A 456 " --> pdb=" O ARG A 452 " (cutoff:3.500A) Processing helix chain 'A' and resid 475 through 493 Processing helix chain 'A' and resid 493 through 503 removed outlier: 3.534A pdb=" N GLY A 502 " --> pdb=" O GLY A 498 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLU A 503 " --> pdb=" O GLU A 499 " (cutoff:3.500A) Processing helix chain 'A' and resid 511 through 528 removed outlier: 3.576A pdb=" N ASP A 515 " --> pdb=" O ASP A 511 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N GLU A 522 " --> pdb=" O SER A 518 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N SER A 523 " --> pdb=" O ALA A 519 " (cutoff:3.500A) Processing helix chain 'A' and resid 532 through 538 Processing helix chain 'A' and resid 540 through 550 Processing helix chain 'A' and resid 553 through 562 Processing helix chain 'A' and resid 566 through 573 removed outlier: 4.196A pdb=" N LYS A 570 " --> pdb=" O PHE A 566 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 8 removed outlier: 4.022A pdb=" N ILE B 7 " --> pdb=" O ARG B 3 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LYS B 8 " --> pdb=" O GLU B 4 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 38 Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 73 through 81 removed outlier: 3.751A pdb=" N VAL B 77 " --> pdb=" O ASN B 73 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU B 78 " --> pdb=" O ASP B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 81 through 90 removed outlier: 5.764A pdb=" N LYS B 87 " --> pdb=" O ARG B 83 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ASP B 88 " --> pdb=" O PRO B 84 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA B 89 " --> pdb=" O PHE B 85 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 119 Processing helix chain 'B' and resid 133 through 143 removed outlier: 3.708A pdb=" N LEU B 139 " --> pdb=" O PHE B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 155 removed outlier: 3.574A pdb=" N ARG B 149 " --> pdb=" O SER B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 167 Processing helix chain 'B' and resid 168 through 182 Processing helix chain 'B' and resid 195 through 201 removed outlier: 4.393A pdb=" N TRP B 199 " --> pdb=" O ILE B 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 204 through 214 Processing helix chain 'C' and resid 33 through 47 removed outlier: 3.670A pdb=" N LEU C 39 " --> pdb=" O LYS C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 47 through 52 Processing helix chain 'C' and resid 60 through 64 Processing helix chain 'C' and resid 84 through 91 Processing helix chain 'C' and resid 144 through 147 Processing helix chain 'C' and resid 259 through 274 Processing helix chain 'C' and resid 295 through 309 Processing helix chain 'C' and resid 310 through 313 removed outlier: 3.997A pdb=" N LYS C 313 " --> pdb=" O SER C 310 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 310 through 313' Processing helix chain 'C' and resid 321 through 326 removed outlier: 3.643A pdb=" N LEU C 324 " --> pdb=" O SER C 321 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR C 326 " --> pdb=" O GLU C 323 " (cutoff:3.500A) Processing helix chain 'C' and resid 353 through 357 removed outlier: 4.632A pdb=" N SER C 357 " --> pdb=" O ALA C 354 " (cutoff:3.500A) Processing helix chain 'C' and resid 358 through 370 removed outlier: 3.560A pdb=" N LYS C 364 " --> pdb=" O LYS C 360 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N SER C 368 " --> pdb=" O LYS C 364 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA C 369 " --> pdb=" O ALA C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 380 through 395 Processing helix chain 'C' and resid 413 through 424 removed outlier: 3.706A pdb=" N THR C 419 " --> pdb=" O HIS C 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 448 through 456 removed outlier: 3.870A pdb=" N LEU C 456 " --> pdb=" O ARG C 452 " (cutoff:3.500A) Processing helix chain 'C' and resid 475 through 493 Processing helix chain 'C' and resid 493 through 503 removed outlier: 3.539A pdb=" N GLY C 502 " --> pdb=" O GLY C 498 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU C 503 " --> pdb=" O GLU C 499 " (cutoff:3.500A) Processing helix chain 'C' and resid 511 through 528 removed outlier: 3.578A pdb=" N ASP C 515 " --> pdb=" O ASP C 511 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N GLU C 522 " --> pdb=" O SER C 518 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER C 523 " --> pdb=" O ALA C 519 " (cutoff:3.500A) Processing helix chain 'C' and resid 532 through 538 Processing helix chain 'C' and resid 540 through 550 Processing helix chain 'C' and resid 553 through 562 Processing helix chain 'C' and resid 566 through 573 removed outlier: 4.196A pdb=" N LYS C 570 " --> pdb=" O PHE C 566 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 8 removed outlier: 4.022A pdb=" N ILE D 7 " --> pdb=" O ARG D 3 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS D 8 " --> pdb=" O GLU D 4 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 38 Processing helix chain 'D' and resid 50 through 62 Processing helix chain 'D' and resid 73 through 81 removed outlier: 3.749A pdb=" N VAL D 77 " --> pdb=" O ASN D 73 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU D 78 " --> pdb=" O ASP D 74 " (cutoff:3.500A) Processing helix chain 'D' and resid 81 through 90 removed outlier: 5.764A pdb=" N LYS D 87 " --> pdb=" O ARG D 83 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ASP D 88 " --> pdb=" O PRO D 84 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA D 89 " --> pdb=" O PHE D 85 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 119 removed outlier: 3.598A pdb=" N GLY D 113 " --> pdb=" O SER D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 133 through 143 removed outlier: 3.681A pdb=" N LEU D 139 " --> pdb=" O PHE D 135 " (cutoff:3.500A) Processing helix chain 'D' and resid 145 through 155 removed outlier: 3.574A pdb=" N ARG D 149 " --> pdb=" O SER D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 164 through 167 Processing helix chain 'D' and resid 168 through 182 Processing helix chain 'D' and resid 195 through 201 removed outlier: 4.392A pdb=" N TRP D 199 " --> pdb=" O ILE D 196 " (cutoff:3.500A) Processing helix chain 'D' and resid 204 through 214 Processing helix chain 'E' and resid 33 through 47 removed outlier: 3.672A pdb=" N LEU E 39 " --> pdb=" O LYS E 35 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 52 Processing helix chain 'E' and resid 60 through 64 Processing helix chain 'E' and resid 84 through 91 Processing helix chain 'E' and resid 144 through 147 Processing helix chain 'E' and resid 259 through 274 Processing helix chain 'E' and resid 295 through 309 Processing helix chain 'E' and resid 310 through 313 removed outlier: 3.999A pdb=" N LYS E 313 " --> pdb=" O SER E 310 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 310 through 313' Processing helix chain 'E' and resid 321 through 326 removed outlier: 3.643A pdb=" N LEU E 324 " --> pdb=" O SER E 321 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR E 326 " --> pdb=" O GLU E 323 " (cutoff:3.500A) Processing helix chain 'E' and resid 353 through 357 removed outlier: 4.625A pdb=" N SER E 357 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 358 through 370 removed outlier: 3.558A pdb=" N LYS E 364 " --> pdb=" O LYS E 360 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER E 368 " --> pdb=" O LYS E 364 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA E 369 " --> pdb=" O ALA E 365 " (cutoff:3.500A) Processing helix chain 'E' and resid 380 through 395 Processing helix chain 'E' and resid 413 through 424 removed outlier: 3.705A pdb=" N THR E 419 " --> pdb=" O HIS E 415 " (cutoff:3.500A) Processing helix chain 'E' and resid 448 through 456 removed outlier: 3.864A pdb=" N LEU E 456 " --> pdb=" O ARG E 452 " (cutoff:3.500A) Processing helix chain 'E' and resid 475 through 493 Processing helix chain 'E' and resid 493 through 503 removed outlier: 3.530A pdb=" N GLY E 502 " --> pdb=" O GLY E 498 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU E 503 " --> pdb=" O GLU E 499 " (cutoff:3.500A) Processing helix chain 'E' and resid 511 through 528 removed outlier: 3.577A pdb=" N ASP E 515 " --> pdb=" O ASP E 511 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N GLU E 522 " --> pdb=" O SER E 518 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N SER E 523 " --> pdb=" O ALA E 519 " (cutoff:3.500A) Processing helix chain 'E' and resid 532 through 538 Processing helix chain 'E' and resid 540 through 550 removed outlier: 3.556A pdb=" N MET E 545 " --> pdb=" O LYS E 541 " (cutoff:3.500A) Processing helix chain 'E' and resid 553 through 562 Processing helix chain 'E' and resid 566 through 573 removed outlier: 4.200A pdb=" N LYS E 570 " --> pdb=" O PHE E 566 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 8 removed outlier: 4.063A pdb=" N ILE F 7 " --> pdb=" O ARG F 3 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS F 8 " --> pdb=" O GLU F 4 " (cutoff:3.500A) Processing helix chain 'F' and resid 22 through 38 Processing helix chain 'F' and resid 50 through 62 Processing helix chain 'F' and resid 73 through 81 removed outlier: 3.752A pdb=" N VAL F 77 " --> pdb=" O ASN F 73 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU F 78 " --> pdb=" O ASP F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 81 through 90 removed outlier: 5.766A pdb=" N LYS F 87 " --> pdb=" O ARG F 83 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N ASP F 88 " --> pdb=" O PRO F 84 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA F 89 " --> pdb=" O PHE F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 119 removed outlier: 3.536A pdb=" N GLY F 113 " --> pdb=" O SER F 109 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN F 115 " --> pdb=" O ASP F 111 " (cutoff:3.500A) Processing helix chain 'F' and resid 133 through 143 removed outlier: 3.681A pdb=" N LEU F 139 " --> pdb=" O PHE F 135 " (cutoff:3.500A) Processing helix chain 'F' and resid 145 through 155 removed outlier: 3.575A pdb=" N ARG F 149 " --> pdb=" O SER F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 167 Processing helix chain 'F' and resid 168 through 182 Processing helix chain 'F' and resid 195 through 201 removed outlier: 4.391A pdb=" N TRP F 199 " --> pdb=" O ILE F 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 204 through 214 Processing helix chain 'G' and resid 33 through 47 removed outlier: 3.671A pdb=" N LEU G 39 " --> pdb=" O LYS G 35 " (cutoff:3.500A) Processing helix chain 'G' and resid 47 through 52 Processing helix chain 'G' and resid 60 through 64 Processing helix chain 'G' and resid 84 through 91 Processing helix chain 'G' and resid 144 through 147 Processing helix chain 'G' and resid 259 through 274 Processing helix chain 'G' and resid 295 through 309 Processing helix chain 'G' and resid 310 through 313 removed outlier: 3.998A pdb=" N LYS G 313 " --> pdb=" O SER G 310 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 310 through 313' Processing helix chain 'G' and resid 321 through 326 removed outlier: 3.644A pdb=" N LEU G 324 " --> pdb=" O SER G 321 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR G 326 " --> pdb=" O GLU G 323 " (cutoff:3.500A) Processing helix chain 'G' and resid 353 through 357 removed outlier: 4.627A pdb=" N SER G 357 " --> pdb=" O ALA G 354 " (cutoff:3.500A) Processing helix chain 'G' and resid 358 through 370 removed outlier: 3.559A pdb=" N LYS G 364 " --> pdb=" O LYS G 360 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N SER G 368 " --> pdb=" O LYS G 364 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ALA G 369 " --> pdb=" O ALA G 365 " (cutoff:3.500A) Processing helix chain 'G' and resid 380 through 395 Processing helix chain 'G' and resid 413 through 424 removed outlier: 3.706A pdb=" N THR G 419 " --> pdb=" O HIS G 415 " (cutoff:3.500A) Processing helix chain 'G' and resid 448 through 456 removed outlier: 3.869A pdb=" N LEU G 456 " --> pdb=" O ARG G 452 " (cutoff:3.500A) Processing helix chain 'G' and resid 475 through 493 Processing helix chain 'G' and resid 493 through 503 removed outlier: 3.534A pdb=" N GLY G 502 " --> pdb=" O GLY G 498 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLU G 503 " --> pdb=" O GLU G 499 " (cutoff:3.500A) Processing helix chain 'G' and resid 511 through 528 removed outlier: 3.578A pdb=" N ASP G 515 " --> pdb=" O ASP G 511 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N GLU G 522 " --> pdb=" O SER G 518 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N SER G 523 " --> pdb=" O ALA G 519 " (cutoff:3.500A) Processing helix chain 'G' and resid 532 through 538 Processing helix chain 'G' and resid 540 through 550 Processing helix chain 'G' and resid 553 through 562 Processing helix chain 'G' and resid 566 through 573 removed outlier: 4.195A pdb=" N LYS G 570 " --> pdb=" O PHE G 566 " (cutoff:3.500A) Processing helix chain 'H' and resid 2 through 8 removed outlier: 4.026A pdb=" N ILE H 7 " --> pdb=" O ARG H 3 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS H 8 " --> pdb=" O GLU H 4 " (cutoff:3.500A) Processing helix chain 'H' and resid 22 through 38 Processing helix chain 'H' and resid 50 through 62 Processing helix chain 'H' and resid 73 through 81 removed outlier: 3.748A pdb=" N VAL H 77 " --> pdb=" O ASN H 73 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU H 78 " --> pdb=" O ASP H 74 " (cutoff:3.500A) Processing helix chain 'H' and resid 81 through 90 removed outlier: 5.766A pdb=" N LYS H 87 " --> pdb=" O ARG H 83 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ASP H 88 " --> pdb=" O PRO H 84 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA H 89 " --> pdb=" O PHE H 85 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 119 removed outlier: 3.581A pdb=" N GLY H 113 " --> pdb=" O SER H 109 " (cutoff:3.500A) Processing helix chain 'H' and resid 133 through 143 removed outlier: 3.678A pdb=" N LEU H 139 " --> pdb=" O PHE H 135 " (cutoff:3.500A) Processing helix chain 'H' and resid 145 through 155 removed outlier: 3.574A pdb=" N ARG H 149 " --> pdb=" O SER H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 167 Processing helix chain 'H' and resid 168 through 182 Processing helix chain 'H' and resid 195 through 201 removed outlier: 4.395A pdb=" N TRP H 199 " --> pdb=" O ILE H 196 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 214 Processing sheet with id=AA1, first strand: chain 'A' and resid 14 through 20 removed outlier: 6.728A pdb=" N LYS A 16 " --> pdb=" O LYS A 9 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N LYS A 9 " --> pdb=" O LYS A 16 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N ASN A 18 " --> pdb=" O THR A 7 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N THR A 7 " --> pdb=" O ASN A 18 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ASN A 20 " --> pdb=" O ASN A 5 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N ASN A 5 " --> pdb=" O ASN A 20 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS A 2 " --> pdb=" O ASP A 76 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N THR A 74 " --> pdb=" O SER A 4 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ILE A 6 " --> pdb=" O ILE A 72 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE A 72 " --> pdb=" O ILE A 6 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ILE A 8 " --> pdb=" O GLU A 70 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N GLU A 70 " --> pdb=" O ILE A 8 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE A 105 " --> pdb=" O LEU A 75 " (cutoff:3.500A) removed outlier: 10.379A pdb=" N VAL A 104 " --> pdb=" O GLU A 129 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N GLU A 129 " --> pdb=" O VAL A 104 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LYS A 112 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN A 121 " --> pdb=" O LYS A 112 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER A 128 " --> pdb=" O ASN A 132 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N ASN A 132 " --> pdb=" O SER A 128 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 149 through 154 removed outlier: 6.976A pdb=" N LYS A 24 " --> pdb=" O ARG A 332 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N ILE A 334 " --> pdb=" O LYS A 24 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N VAL A 26 " --> pdb=" O ILE A 334 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL A 336 " --> pdb=" O VAL A 26 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N PHE A 28 " --> pdb=" O VAL A 336 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 403 through 407 Processing sheet with id=AA4, first strand: chain 'A' and resid 435 through 437 removed outlier: 3.510A pdb=" N ILE A 465 " --> pdb=" O TYR A 445 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 69 through 72 removed outlier: 6.730A pdb=" N SER B 43 " --> pdb=" O LYS B 158 " (cutoff:3.500A) removed outlier: 8.330A pdb=" N PHE B 160 " --> pdb=" O SER B 43 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA B 45 " --> pdb=" O PHE B 160 " (cutoff:3.500A) removed outlier: 8.019A pdb=" N ASP B 162 " --> pdb=" O ALA B 45 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N VAL B 47 " --> pdb=" O ASP B 162 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS B 185 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE B 13 " --> pdb=" O ILE B 188 " (cutoff:3.500A) removed outlier: 8.260A pdb=" N GLY B 190 " --> pdb=" O ILE B 13 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N VAL B 15 " --> pdb=" O GLY B 190 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU B 222 " --> pdb=" O THR B 16 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 14 through 20 removed outlier: 6.727A pdb=" N LYS C 16 " --> pdb=" O LYS C 9 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LYS C 9 " --> pdb=" O LYS C 16 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N ASN C 18 " --> pdb=" O THR C 7 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N THR C 7 " --> pdb=" O ASN C 18 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ASN C 20 " --> pdb=" O ASN C 5 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N ASN C 5 " --> pdb=" O ASN C 20 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS C 2 " --> pdb=" O ASP C 76 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N THR C 74 " --> pdb=" O SER C 4 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE C 6 " --> pdb=" O ILE C 72 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE C 72 " --> pdb=" O ILE C 6 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ILE C 8 " --> pdb=" O GLU C 70 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLU C 70 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE C 105 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 10.378A pdb=" N VAL C 104 " --> pdb=" O GLU C 129 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N GLU C 129 " --> pdb=" O VAL C 104 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS C 112 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ASN C 121 " --> pdb=" O LYS C 112 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER C 128 " --> pdb=" O ASN C 132 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N ASN C 132 " --> pdb=" O SER C 128 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 149 through 154 removed outlier: 6.977A pdb=" N LYS C 24 " --> pdb=" O ARG C 332 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N ILE C 334 " --> pdb=" O LYS C 24 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N VAL C 26 " --> pdb=" O ILE C 334 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL C 336 " --> pdb=" O VAL C 26 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N PHE C 28 " --> pdb=" O VAL C 336 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 403 through 407 Processing sheet with id=AA9, first strand: chain 'C' and resid 435 through 437 removed outlier: 3.512A pdb=" N ILE C 465 " --> pdb=" O TYR C 445 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 69 through 72 removed outlier: 6.732A pdb=" N SER D 43 " --> pdb=" O LYS D 158 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N PHE D 160 " --> pdb=" O SER D 43 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ALA D 45 " --> pdb=" O PHE D 160 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N ASP D 162 " --> pdb=" O ALA D 45 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N VAL D 47 " --> pdb=" O ASP D 162 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS D 185 " --> pdb=" O PHE D 157 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ILE D 13 " --> pdb=" O ILE D 188 " (cutoff:3.500A) removed outlier: 8.251A pdb=" N GLY D 190 " --> pdb=" O ILE D 13 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N VAL D 15 " --> pdb=" O GLY D 190 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU D 222 " --> pdb=" O THR D 16 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 14 through 20 removed outlier: 6.728A pdb=" N LYS E 16 " --> pdb=" O LYS E 9 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N LYS E 9 " --> pdb=" O LYS E 16 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N ASN E 18 " --> pdb=" O THR E 7 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N THR E 7 " --> pdb=" O ASN E 18 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ASN E 20 " --> pdb=" O ASN E 5 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASN E 5 " --> pdb=" O ASN E 20 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS E 2 " --> pdb=" O ASP E 76 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N THR E 74 " --> pdb=" O SER E 4 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ILE E 6 " --> pdb=" O ILE E 72 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE E 72 " --> pdb=" O ILE E 6 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ILE E 8 " --> pdb=" O GLU E 70 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N GLU E 70 " --> pdb=" O ILE E 8 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N PHE E 105 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 10.379A pdb=" N VAL E 104 " --> pdb=" O GLU E 129 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N GLU E 129 " --> pdb=" O VAL E 104 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LYS E 112 " --> pdb=" O ASN E 121 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN E 121 " --> pdb=" O LYS E 112 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER E 128 " --> pdb=" O ASN E 132 " (cutoff:3.500A) removed outlier: 7.278A pdb=" N ASN E 132 " --> pdb=" O SER E 128 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 149 through 154 removed outlier: 6.976A pdb=" N LYS E 24 " --> pdb=" O ARG E 332 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N ILE E 334 " --> pdb=" O LYS E 24 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N VAL E 26 " --> pdb=" O ILE E 334 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL E 336 " --> pdb=" O VAL E 26 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N PHE E 28 " --> pdb=" O VAL E 336 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 403 through 407 Processing sheet with id=AB5, first strand: chain 'E' and resid 435 through 437 removed outlier: 3.507A pdb=" N ILE E 465 " --> pdb=" O TYR E 445 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 69 through 72 removed outlier: 6.732A pdb=" N SER F 43 " --> pdb=" O LYS F 158 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N PHE F 160 " --> pdb=" O SER F 43 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ALA F 45 " --> pdb=" O PHE F 160 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N ASP F 162 " --> pdb=" O ALA F 45 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N VAL F 47 " --> pdb=" O ASP F 162 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS F 185 " --> pdb=" O PHE F 157 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ILE F 13 " --> pdb=" O ILE F 188 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N GLY F 190 " --> pdb=" O ILE F 13 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N VAL F 15 " --> pdb=" O GLY F 190 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU F 222 " --> pdb=" O THR F 16 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 14 through 20 removed outlier: 6.730A pdb=" N LYS G 16 " --> pdb=" O LYS G 9 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N LYS G 9 " --> pdb=" O LYS G 16 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N ASN G 18 " --> pdb=" O THR G 7 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N THR G 7 " --> pdb=" O ASN G 18 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ASN G 20 " --> pdb=" O ASN G 5 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASN G 5 " --> pdb=" O ASN G 20 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS G 2 " --> pdb=" O ASP G 76 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N THR G 74 " --> pdb=" O SER G 4 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ILE G 6 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE G 72 " --> pdb=" O ILE G 6 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ILE G 8 " --> pdb=" O GLU G 70 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N GLU G 70 " --> pdb=" O ILE G 8 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE G 105 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 10.379A pdb=" N VAL G 104 " --> pdb=" O GLU G 129 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N GLU G 129 " --> pdb=" O VAL G 104 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LYS G 112 " --> pdb=" O ASN G 121 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASN G 121 " --> pdb=" O LYS G 112 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N SER G 128 " --> pdb=" O ASN G 132 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N ASN G 132 " --> pdb=" O SER G 128 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 149 through 154 removed outlier: 6.977A pdb=" N LYS G 24 " --> pdb=" O ARG G 332 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N ILE G 334 " --> pdb=" O LYS G 24 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N VAL G 26 " --> pdb=" O ILE G 334 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL G 336 " --> pdb=" O VAL G 26 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N PHE G 28 " --> pdb=" O VAL G 336 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 403 through 407 Processing sheet with id=AC1, first strand: chain 'G' and resid 435 through 437 removed outlier: 3.505A pdb=" N ILE G 465 " --> pdb=" O TYR G 445 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 69 through 72 removed outlier: 6.733A pdb=" N SER H 43 " --> pdb=" O LYS H 158 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N PHE H 160 " --> pdb=" O SER H 43 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ALA H 45 " --> pdb=" O PHE H 160 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N ASP H 162 " --> pdb=" O ALA H 45 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N VAL H 47 " --> pdb=" O ASP H 162 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS H 185 " --> pdb=" O PHE H 157 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE H 13 " --> pdb=" O ILE H 188 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N GLY H 190 " --> pdb=" O ILE H 13 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N VAL H 15 " --> pdb=" O GLY H 190 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU H 222 " --> pdb=" O THR H 16 " (cutoff:3.500A) 1023 hydrogen bonds defined for protein. 2901 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: 4.42 Time building geometry restraints manager: 2.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7272 1.34 - 1.46: 4315 1.46 - 1.58: 11409 1.58 - 1.69: 0 1.69 - 1.81: 108 Bond restraints: 23104 Sorted by residual: bond pdb=" N MET C 1 " pdb=" CA MET C 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.09e+00 bond pdb=" N MET D 1 " pdb=" CA MET D 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.06e+00 bond pdb=" N MET E 1 " pdb=" CA MET E 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.04e+00 bond pdb=" N MET G 1 " pdb=" CA MET G 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.04e+00 bond pdb=" N MET A 1 " pdb=" CA MET A 1 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.98e+00 ... (remaining 23099 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.97: 29568 0.97 - 1.94: 1204 1.94 - 2.90: 178 2.90 - 3.87: 62 3.87 - 4.84: 16 Bond angle restraints: 31028 Sorted by residual: angle pdb=" N TRP C 126 " pdb=" CA TRP C 126 " pdb=" CB TRP C 126 " ideal model delta sigma weight residual 111.05 115.89 -4.84 1.50e+00 4.44e-01 1.04e+01 angle pdb=" N TRP E 126 " pdb=" CA TRP E 126 " pdb=" CB TRP E 126 " ideal model delta sigma weight residual 111.05 115.89 -4.84 1.50e+00 4.44e-01 1.04e+01 angle pdb=" N TRP G 126 " pdb=" CA TRP G 126 " pdb=" CB TRP G 126 " ideal model delta sigma weight residual 111.05 115.89 -4.84 1.50e+00 4.44e-01 1.04e+01 angle pdb=" N TRP A 126 " pdb=" CA TRP A 126 " pdb=" CB TRP A 126 " ideal model delta sigma weight residual 111.05 115.81 -4.76 1.50e+00 4.44e-01 1.01e+01 angle pdb=" C TRP G 126 " pdb=" CA TRP G 126 " pdb=" CB TRP G 126 " ideal model delta sigma weight residual 110.24 105.69 4.55 1.88e+00 2.83e-01 5.85e+00 ... (remaining 31023 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.23: 12315 16.23 - 32.47: 1322 32.47 - 48.70: 325 48.70 - 64.93: 26 64.93 - 81.16: 16 Dihedral angle restraints: 14004 sinusoidal: 5844 harmonic: 8160 Sorted by residual: dihedral pdb=" CA LYS A 125 " pdb=" C LYS A 125 " pdb=" N TRP A 126 " pdb=" CA TRP A 126 " ideal model delta harmonic sigma weight residual 180.00 161.47 18.53 0 5.00e+00 4.00e-02 1.37e+01 dihedral pdb=" CA LYS G 125 " pdb=" C LYS G 125 " pdb=" N TRP G 126 " pdb=" CA TRP G 126 " ideal model delta harmonic sigma weight residual 180.00 161.49 18.51 0 5.00e+00 4.00e-02 1.37e+01 dihedral pdb=" CA LYS C 125 " pdb=" C LYS C 125 " pdb=" N TRP C 126 " pdb=" CA TRP C 126 " ideal model delta harmonic sigma weight residual 180.00 161.51 18.49 0 5.00e+00 4.00e-02 1.37e+01 ... (remaining 14001 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 2148 0.029 - 0.058: 830 0.058 - 0.087: 183 0.087 - 0.116: 155 0.116 - 0.145: 80 Chirality restraints: 3396 Sorted by residual: chirality pdb=" CA VAL A 93 " pdb=" N VAL A 93 " pdb=" C VAL A 93 " pdb=" CB VAL A 93 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.14 2.00e-01 2.50e+01 5.24e-01 chirality pdb=" CA VAL G 93 " pdb=" N VAL G 93 " pdb=" C VAL G 93 " pdb=" CB VAL G 93 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 5.15e-01 chirality pdb=" CA VAL E 93 " pdb=" N VAL E 93 " pdb=" C VAL E 93 " pdb=" CB VAL E 93 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 5.05e-01 ... (remaining 3393 not shown) Planarity restraints: 3952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 126 " -0.036 2.00e-02 2.50e+03 3.23e-02 2.60e+01 pdb=" CG TRP A 126 " 0.086 2.00e-02 2.50e+03 pdb=" CD1 TRP A 126 " -0.040 2.00e-02 2.50e+03 pdb=" CD2 TRP A 126 " 0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP A 126 " 0.004 2.00e-02 2.50e+03 pdb=" CE2 TRP A 126 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 126 " -0.009 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 126 " -0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 126 " -0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP A 126 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 126 " 0.036 2.00e-02 2.50e+03 3.21e-02 2.58e+01 pdb=" CG TRP C 126 " -0.085 2.00e-02 2.50e+03 pdb=" CD1 TRP C 126 " 0.040 2.00e-02 2.50e+03 pdb=" CD2 TRP C 126 " -0.005 2.00e-02 2.50e+03 pdb=" NE1 TRP C 126 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TRP C 126 " -0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP C 126 " 0.009 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 126 " 0.004 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 126 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP C 126 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP G 126 " 0.036 2.00e-02 2.50e+03 3.20e-02 2.57e+01 pdb=" CG TRP G 126 " -0.085 2.00e-02 2.50e+03 pdb=" CD1 TRP G 126 " 0.040 2.00e-02 2.50e+03 pdb=" CD2 TRP G 126 " -0.004 2.00e-02 2.50e+03 pdb=" NE1 TRP G 126 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TRP G 126 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP G 126 " 0.009 2.00e-02 2.50e+03 pdb=" CZ2 TRP G 126 " 0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP G 126 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP G 126 " 0.005 2.00e-02 2.50e+03 ... (remaining 3949 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 174 2.60 - 3.18: 18334 3.18 - 3.75: 31678 3.75 - 4.33: 49626 4.33 - 4.90: 82827 Nonbonded interactions: 182639 Sorted by model distance: nonbonded pdb=" OE2 GLU E 393 " pdb=" OG1 THR E 554 " model vdw 2.031 3.040 nonbonded pdb=" OE2 GLU A 393 " pdb=" OG1 THR A 554 " model vdw 2.036 3.040 nonbonded pdb=" OE2 GLU G 393 " pdb=" OG1 THR G 554 " model vdw 2.039 3.040 nonbonded pdb=" OE2 GLU C 393 " pdb=" OG1 THR C 554 " model vdw 2.040 3.040 nonbonded pdb=" NZ LYS A 439 " pdb=" O ILE E 527 " model vdw 2.103 3.120 ... (remaining 182634 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: 0.05 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' } 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: 2.980 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: 0.320 Check model and map are aligned: 0.050 Set scattering table: 0.040 Process input model: 20.400 Find NCS groups from input model: 0.380 Set up NCS constraints: 0.060 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:11.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7544 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 : 0.003 0.033 23104 Z= 0.117 Angle : 0.469 4.841 31028 Z= 0.257 Chirality : 0.041 0.145 3396 Planarity : 0.003 0.051 3952 Dihedral : 13.842 81.163 8764 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 3.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer: Outliers : 0.00 % Allowed : 0.24 % Favored : 99.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.10 (0.15), residues: 2756 helix: 0.46 (0.15), residues: 1088 sheet: 0.52 (0.22), residues: 540 loop : -0.80 (0.17), residues: 1128 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 332 TYR 0.013 0.001 TYR G 272 PHE 0.012 0.001 PHE A 315 TRP 0.086 0.010 TRP A 126 HIS 0.003 0.001 HIS A 427 Details of bonding type rmsd covalent geometry : bond 0.00268 (23104) covalent geometry : angle 0.46863 (31028) hydrogen bonds : bond 0.20018 ( 1023) hydrogen bonds : angle 6.71070 ( 2901) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 551 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 551 time to evaluate : 0.870 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 56 ASN cc_start: 0.7878 (m-40) cc_final: 0.7678 (m110) REVERT: A 484 GLU cc_start: 0.7082 (mm-30) cc_final: 0.6852 (mm-30) REVERT: A 538 GLN cc_start: 0.8286 (mt0) cc_final: 0.7983 (mt0) REVERT: B 29 SER cc_start: 0.7250 (m) cc_final: 0.6913 (m) REVERT: B 55 LYS cc_start: 0.7438 (tppp) cc_final: 0.7236 (mmmm) REVERT: B 180 ASP cc_start: 0.7298 (m-30) cc_final: 0.7005 (m-30) REVERT: C 1 MET cc_start: 0.7255 (tpt) cc_final: 0.6977 (tpt) REVERT: C 481 ARG cc_start: 0.7225 (tpp-160) cc_final: 0.6880 (mtt-85) REVERT: C 483 ASN cc_start: 0.7962 (m-40) cc_final: 0.7529 (m-40) REVERT: C 489 ILE cc_start: 0.8220 (mm) cc_final: 0.7986 (mp) REVERT: C 510 ILE cc_start: 0.8104 (mt) cc_final: 0.7690 (mt) REVERT: C 538 GLN cc_start: 0.8499 (mt0) cc_final: 0.8150 (mt0) REVERT: D 107 PHE cc_start: 0.6320 (t80) cc_final: 0.5748 (t80) REVERT: D 176 MET cc_start: 0.8291 (mmp) cc_final: 0.7706 (mmt) REVERT: D 180 ASP cc_start: 0.7348 (m-30) cc_final: 0.7032 (m-30) REVERT: D 208 ASN cc_start: 0.7921 (m-40) cc_final: 0.7712 (m-40) REVERT: E 56 ASN cc_start: 0.7882 (m-40) cc_final: 0.7672 (m110) REVERT: E 92 VAL cc_start: 0.8735 (t) cc_final: 0.8534 (m) REVERT: E 466 THR cc_start: 0.8335 (m) cc_final: 0.8106 (p) REVERT: E 484 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6829 (mm-30) REVERT: E 489 ILE cc_start: 0.7803 (mm) cc_final: 0.7554 (mp) REVERT: E 538 GLN cc_start: 0.8412 (mt0) cc_final: 0.8126 (mt0) REVERT: F 29 SER cc_start: 0.7769 (m) cc_final: 0.7481 (m) REVERT: F 34 ASP cc_start: 0.7739 (m-30) cc_final: 0.7488 (m-30) REVERT: F 212 GLU cc_start: 0.7038 (mt-10) cc_final: 0.6815 (mp0) REVERT: G 56 ASN cc_start: 0.8047 (m-40) cc_final: 0.7826 (m110) REVERT: G 466 THR cc_start: 0.8258 (m) cc_final: 0.8020 (p) REVERT: G 481 ARG cc_start: 0.7069 (tpp-160) cc_final: 0.6823 (mtt-85) REVERT: G 538 GLN cc_start: 0.8385 (mt0) cc_final: 0.8015 (mt0) REVERT: H 29 SER cc_start: 0.7527 (m) cc_final: 0.7210 (m) REVERT: H 34 ASP cc_start: 0.7624 (m-30) cc_final: 0.7409 (m-30) REVERT: H 176 MET cc_start: 0.8183 (mmp) cc_final: 0.7862 (mmp) REVERT: H 180 ASP cc_start: 0.7284 (m-30) cc_final: 0.7038 (m-30) outliers start: 0 outliers final: 3 residues processed: 551 average time/residue: 0.7492 time to fit residues: 459.2949 Evaluate side-chains 455 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 452 time to evaluate : 0.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 103 ASP Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain D residue 93 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 197 optimal weight: 3.9990 chunk 215 optimal weight: 2.9990 chunk 20 optimal weight: 0.9980 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 0.6980 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 2.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 0.1980 chunk 183 optimal weight: 0.9990 chunk 111 optimal weight: 1.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 79 ASN A 147 ASN A 155 ASN B 38 ASN B 173 ASN B 213 ASN C 147 ASN D 38 ASN D 181 GLN D 213 ASN E 147 ASN E 155 ASN F 51 ASN G 147 ASN G 155 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.132947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.110440 restraints weight = 32198.552| |-----------------------------------------------------------------------------| r_work (start): 0.3390 rms_B_bonded: 2.04 r_work: 0.3256 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work: 0.3088 rms_B_bonded: 4.59 restraints_weight: 0.2500 r_work (final): 0.3088 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.2024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 23104 Z= 0.154 Angle : 0.545 6.905 31028 Z= 0.300 Chirality : 0.044 0.156 3396 Planarity : 0.003 0.032 3952 Dihedral : 4.533 31.411 3018 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 2.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 2.03 % Allowed : 10.57 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.16 (0.15), residues: 2756 helix: 0.37 (0.15), residues: 1132 sheet: 0.84 (0.23), residues: 540 loop : -1.03 (0.18), residues: 1084 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG G 526 TYR 0.026 0.001 TYR E 272 PHE 0.017 0.002 PHE B 157 TRP 0.051 0.005 TRP E 126 HIS 0.004 0.001 HIS F 41 Details of bonding type rmsd covalent geometry : bond 0.00365 (23104) covalent geometry : angle 0.54541 (31028) hydrogen bonds : bond 0.04913 ( 1023) hydrogen bonds : angle 5.11237 ( 2901) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 519 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 468 time to evaluate : 0.990 Fit side-chains REVERT: A 50 ILE cc_start: 0.8509 (mm) cc_final: 0.8300 (mp) REVERT: A 56 ASN cc_start: 0.8281 (m-40) cc_final: 0.8011 (m110) REVERT: A 117 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7574 (mm-30) REVERT: A 130 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8349 (tp) REVERT: A 304 LYS cc_start: 0.8593 (tttt) cc_final: 0.8389 (tttt) REVERT: A 484 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7652 (mm-30) REVERT: A 491 LYS cc_start: 0.8340 (ttmm) cc_final: 0.8108 (ttmt) REVERT: A 538 GLN cc_start: 0.8575 (mt0) cc_final: 0.8307 (mt0) REVERT: B 29 SER cc_start: 0.8046 (m) cc_final: 0.7752 (m) REVERT: C 1 MET cc_start: 0.7149 (tpt) cc_final: 0.6830 (tpt) REVERT: C 50 ILE cc_start: 0.8568 (mm) cc_final: 0.8349 (mp) REVERT: C 56 ASN cc_start: 0.8381 (m-40) cc_final: 0.8115 (m110) REVERT: C 103 ASP cc_start: 0.8140 (p0) cc_final: 0.7893 (p0) REVERT: C 129 GLU cc_start: 0.7812 (mp0) cc_final: 0.7586 (mp0) REVERT: C 130 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.8440 (tp) REVERT: C 393 GLU cc_start: 0.7922 (tp30) cc_final: 0.7525 (mp0) REVERT: C 481 ARG cc_start: 0.8154 (tpp-160) cc_final: 0.7952 (mtt-85) REVERT: C 512 LEU cc_start: 0.8692 (tp) cc_final: 0.8483 (tp) REVERT: C 538 GLN cc_start: 0.8727 (mt0) cc_final: 0.8419 (mt0) REVERT: C 559 ASP cc_start: 0.8082 (m-30) cc_final: 0.7859 (m-30) REVERT: D 29 SER cc_start: 0.7887 (m) cc_final: 0.7493 (p) REVERT: D 107 PHE cc_start: 0.7123 (t80) cc_final: 0.6734 (t80) REVERT: D 185 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8303 (mmtt) REVERT: D 191 ASP cc_start: 0.7195 (t0) cc_final: 0.6601 (p0) REVERT: E 2 LYS cc_start: 0.8927 (OUTLIER) cc_final: 0.8722 (mtpp) REVERT: E 50 ILE cc_start: 0.8578 (mm) cc_final: 0.8377 (mp) REVERT: E 56 ASN cc_start: 0.8294 (m-40) cc_final: 0.8045 (m110) REVERT: E 92 VAL cc_start: 0.8668 (t) cc_final: 0.8443 (m) REVERT: E 456 LEU cc_start: 0.8654 (mt) cc_final: 0.8411 (mp) REVERT: E 484 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7626 (mm-30) REVERT: E 492 GLN cc_start: 0.8074 (tt0) cc_final: 0.7856 (tt0) REVERT: E 531 GLU cc_start: 0.4427 (mp0) cc_final: 0.4129 (mp0) REVERT: E 538 GLN cc_start: 0.8529 (mt0) cc_final: 0.8302 (mt0) REVERT: F 29 SER cc_start: 0.8327 (m) cc_final: 0.8043 (m) REVERT: F 34 ASP cc_start: 0.7945 (m-30) cc_final: 0.7706 (m-30) REVERT: F 88 ASP cc_start: 0.8165 (t70) cc_final: 0.7869 (t0) REVERT: F 180 ASP cc_start: 0.8051 (m-30) cc_final: 0.7818 (m-30) REVERT: G 56 ASN cc_start: 0.8380 (m-40) cc_final: 0.8108 (m110) REVERT: G 117 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7815 (mm-30) REVERT: G 129 GLU cc_start: 0.7787 (mp0) cc_final: 0.7504 (mp0) REVERT: G 130 LEU cc_start: 0.8447 (OUTLIER) cc_final: 0.8132 (tp) REVERT: G 399 GLU cc_start: 0.8126 (tt0) cc_final: 0.7899 (tt0) REVERT: G 434 ASP cc_start: 0.7618 (m-30) cc_final: 0.7373 (m-30) REVERT: G 480 GLU cc_start: 0.7522 (pt0) cc_final: 0.7277 (pt0) REVERT: G 526 ARG cc_start: 0.7997 (mtm110) cc_final: 0.7589 (ttm110) REVERT: G 538 GLN cc_start: 0.8627 (mt0) cc_final: 0.8378 (mt0) REVERT: H 29 SER cc_start: 0.8207 (m) cc_final: 0.7928 (m) REVERT: H 34 ASP cc_start: 0.7901 (m-30) cc_final: 0.7675 (m-30) REVERT: H 191 ASP cc_start: 0.7129 (t0) cc_final: 0.6887 (t0) REVERT: H 208 ASN cc_start: 0.8162 (m-40) cc_final: 0.7874 (m110) outliers start: 51 outliers final: 22 residues processed: 487 average time/residue: 0.7947 time to fit residues: 432.2108 Evaluate side-chains 476 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 449 time to evaluate : 0.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 TYR Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 361 LYS Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain C residue 40 TYR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 489 ILE Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain D residue 185 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 40 TYR Chi-restraints excluded: chain E residue 103 ASP Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 361 LYS Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain G residue 40 TYR Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 384 LYS Chi-restraints excluded: chain G residue 489 ILE Chi-restraints excluded: chain G residue 501 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 192 optimal weight: 2.9990 chunk 64 optimal weight: 1.9990 chunk 110 optimal weight: 2.9990 chunk 236 optimal weight: 0.7980 chunk 274 optimal weight: 0.9980 chunk 108 optimal weight: 0.9990 chunk 273 optimal weight: 9.9990 chunk 233 optimal weight: 3.9990 chunk 165 optimal weight: 1.9990 chunk 107 optimal weight: 0.9990 chunk 70 optimal weight: 0.7980 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN B 121 ASN B 213 ASN C 147 ASN C 350 ASN D 208 ASN D 213 ASN E 79 ASN E 147 ASN E 155 ASN F 121 ASN F 181 GLN G 79 ASN G 147 ASN G 155 ASN G 350 ASN H 121 ASN H 173 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.131616 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3375 r_free = 0.3375 target = 0.109560 restraints weight = 32234.826| |-----------------------------------------------------------------------------| r_work (start): 0.3375 rms_B_bonded: 2.02 r_work: 0.3242 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3079 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.2531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 23104 Z= 0.175 Angle : 0.548 6.561 31028 Z= 0.299 Chirality : 0.044 0.150 3396 Planarity : 0.003 0.042 3952 Dihedral : 4.435 17.435 3012 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 2.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 2.35 % Allowed : 13.40 % Favored : 84.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.26 (0.15), residues: 2756 helix: 0.11 (0.14), residues: 1168 sheet: 1.14 (0.23), residues: 528 loop : -1.09 (0.18), residues: 1060 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG E 526 TYR 0.026 0.001 TYR E 272 PHE 0.018 0.002 PHE B 157 TRP 0.031 0.003 TRP E 126 HIS 0.005 0.001 HIS F 41 Details of bonding type rmsd covalent geometry : bond 0.00430 (23104) covalent geometry : angle 0.54793 (31028) hydrogen bonds : bond 0.05084 ( 1023) hydrogen bonds : angle 5.05710 ( 2901) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 525 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 466 time to evaluate : 0.930 Fit side-chains REVERT: A 50 ILE cc_start: 0.8542 (mm) cc_final: 0.8320 (mp) REVERT: A 56 ASN cc_start: 0.8301 (m-40) cc_final: 0.8041 (m110) REVERT: A 117 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7602 (mm-30) REVERT: A 130 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8210 (tp) REVERT: A 143 ASN cc_start: 0.7705 (t0) cc_final: 0.7369 (t0) REVERT: A 150 LYS cc_start: 0.8761 (OUTLIER) cc_final: 0.8552 (tmtm) REVERT: A 308 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7753 (mt-10) REVERT: A 456 LEU cc_start: 0.8759 (mt) cc_final: 0.8536 (mp) REVERT: A 462 LEU cc_start: 0.8482 (tp) cc_final: 0.8166 (tt) REVERT: A 484 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7644 (mm-30) REVERT: A 491 LYS cc_start: 0.8356 (ttmm) cc_final: 0.8129 (ttmt) REVERT: A 499 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7735 (mt-10) REVERT: A 538 GLN cc_start: 0.8470 (mt0) cc_final: 0.8218 (mt0) REVERT: A 541 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.7910 (mmpt) REVERT: B 29 SER cc_start: 0.8150 (m) cc_final: 0.7839 (m) REVERT: C 1 MET cc_start: 0.7075 (tpt) cc_final: 0.6716 (tpt) REVERT: C 50 ILE cc_start: 0.8579 (mm) cc_final: 0.8376 (mp) REVERT: C 56 ASN cc_start: 0.8390 (m-40) cc_final: 0.8133 (m110) REVERT: C 103 ASP cc_start: 0.8066 (p0) cc_final: 0.7830 (p0) REVERT: C 130 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8411 (tp) REVERT: C 264 MET cc_start: 0.6384 (mmm) cc_final: 0.5846 (mmm) REVERT: C 393 GLU cc_start: 0.8042 (tp30) cc_final: 0.7602 (mp0) REVERT: C 438 LYS cc_start: 0.8709 (ttmm) cc_final: 0.8428 (tttm) REVERT: C 456 LEU cc_start: 0.8858 (mt) cc_final: 0.8635 (mp) REVERT: C 480 GLU cc_start: 0.7895 (mt-10) cc_final: 0.7527 (mp0) REVERT: C 522 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8197 (mm-30) REVERT: C 538 GLN cc_start: 0.8724 (mt0) cc_final: 0.8426 (mt0) REVERT: C 559 ASP cc_start: 0.8057 (m-30) cc_final: 0.7806 (m-30) REVERT: D 29 SER cc_start: 0.7929 (m) cc_final: 0.7597 (p) REVERT: D 180 ASP cc_start: 0.7801 (m-30) cc_final: 0.7571 (m-30) REVERT: E 50 ILE cc_start: 0.8592 (mm) cc_final: 0.8385 (mp) REVERT: E 56 ASN cc_start: 0.8269 (m-40) cc_final: 0.8018 (m110) REVERT: E 279 GLU cc_start: 0.8115 (tp30) cc_final: 0.7601 (tp30) REVERT: E 308 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7642 (mt-10) REVERT: E 395 GLU cc_start: 0.7825 (tp30) cc_final: 0.7602 (tt0) REVERT: E 456 LEU cc_start: 0.8606 (mt) cc_final: 0.8323 (mp) REVERT: E 484 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7673 (mm-30) REVERT: E 492 GLN cc_start: 0.8140 (tt0) cc_final: 0.7936 (tt0) REVERT: E 531 GLU cc_start: 0.4046 (mp0) cc_final: 0.3694 (mp0) REVERT: F 29 SER cc_start: 0.8343 (m) cc_final: 0.8074 (m) REVERT: F 88 ASP cc_start: 0.8175 (t70) cc_final: 0.7840 (t0) REVERT: F 121 ASN cc_start: 0.7388 (t0) cc_final: 0.7123 (t0) REVERT: F 180 ASP cc_start: 0.8066 (m-30) cc_final: 0.7826 (m-30) REVERT: F 208 ASN cc_start: 0.8086 (m-40) cc_final: 0.7763 (m110) REVERT: G 56 ASN cc_start: 0.8366 (m-40) cc_final: 0.8115 (m110) REVERT: G 117 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7779 (mm-30) REVERT: G 129 GLU cc_start: 0.7769 (mp0) cc_final: 0.7471 (mp0) REVERT: G 130 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.8025 (tp) REVERT: G 393 GLU cc_start: 0.8111 (tp30) cc_final: 0.7866 (mm-30) REVERT: G 399 GLU cc_start: 0.8097 (tt0) cc_final: 0.7888 (tt0) REVERT: G 434 ASP cc_start: 0.7603 (m-30) cc_final: 0.7383 (m-30) REVERT: G 456 LEU cc_start: 0.8633 (mt) cc_final: 0.8363 (mp) REVERT: G 474 LYS cc_start: 0.8674 (mtmm) cc_final: 0.8351 (mtmm) REVERT: G 480 GLU cc_start: 0.7609 (pt0) cc_final: 0.7352 (pt0) REVERT: G 538 GLN cc_start: 0.8617 (mt0) cc_final: 0.8374 (mt0) REVERT: H 29 SER cc_start: 0.8208 (m) cc_final: 0.7929 (m) outliers start: 59 outliers final: 20 residues processed: 487 average time/residue: 0.7953 time to fit residues: 432.8211 Evaluate side-chains 468 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 443 time to evaluate : 0.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 150 LYS Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain C residue 62 LYS Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 361 LYS Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 384 LYS Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 32 optimal weight: 0.6980 chunk 87 optimal weight: 1.9990 chunk 246 optimal weight: 0.9990 chunk 275 optimal weight: 0.9990 chunk 226 optimal weight: 0.9980 chunk 109 optimal weight: 1.9990 chunk 101 optimal weight: 0.5980 chunk 254 optimal weight: 0.9990 chunk 48 optimal weight: 1.9990 chunk 260 optimal weight: 0.6980 chunk 252 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN A 350 ASN B 213 ASN C 147 ASN D 121 ASN D 213 ASN E 132 ASN E 147 ASN E 155 ASN E 350 ASN G 147 ASN G 155 ASN H 208 ASN H 213 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.131892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.109838 restraints weight = 32215.512| |-----------------------------------------------------------------------------| r_work (start): 0.3382 rms_B_bonded: 2.02 r_work: 0.3249 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3080 rms_B_bonded: 4.56 restraints_weight: 0.2500 r_work (final): 0.3080 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.2765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 23104 Z= 0.152 Angle : 0.515 6.510 31028 Z= 0.283 Chirality : 0.043 0.146 3396 Planarity : 0.003 0.038 3952 Dihedral : 4.348 18.356 3012 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 2.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 2.83 % Allowed : 14.00 % Favored : 83.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.16 (0.15), residues: 2756 helix: 0.20 (0.14), residues: 1168 sheet: 1.15 (0.23), residues: 536 loop : -1.04 (0.18), residues: 1052 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG E 526 TYR 0.025 0.001 TYR A 272 PHE 0.017 0.001 PHE B 157 TRP 0.022 0.002 TRP E 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00372 (23104) covalent geometry : angle 0.51465 (31028) hydrogen bonds : bond 0.04500 ( 1023) hydrogen bonds : angle 4.96668 ( 2901) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 515 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 444 time to evaluate : 0.968 Fit side-chains revert: symmetry clash REVERT: A 50 ILE cc_start: 0.8534 (mm) cc_final: 0.8317 (mp) REVERT: A 56 ASN cc_start: 0.8288 (m-40) cc_final: 0.8026 (m110) REVERT: A 117 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7486 (mm-30) REVERT: A 130 LEU cc_start: 0.8477 (OUTLIER) cc_final: 0.8207 (tp) REVERT: A 143 ASN cc_start: 0.7646 (t0) cc_final: 0.7376 (t0) REVERT: A 150 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8532 (tmtm) REVERT: A 304 LYS cc_start: 0.8616 (tttm) cc_final: 0.8413 (tttt) REVERT: A 393 GLU cc_start: 0.8008 (tp30) cc_final: 0.7641 (mp0) REVERT: A 456 LEU cc_start: 0.8748 (mt) cc_final: 0.8524 (mp) REVERT: A 462 LEU cc_start: 0.8472 (tp) cc_final: 0.8132 (tt) REVERT: A 538 GLN cc_start: 0.8442 (mt0) cc_final: 0.8220 (mt0) REVERT: A 555 LYS cc_start: 0.8221 (OUTLIER) cc_final: 0.7769 (tmtm) REVERT: B 29 SER cc_start: 0.8163 (m) cc_final: 0.7861 (m) REVERT: C 1 MET cc_start: 0.7096 (tpt) cc_final: 0.6619 (tpt) REVERT: C 50 ILE cc_start: 0.8584 (mm) cc_final: 0.8371 (mp) REVERT: C 56 ASN cc_start: 0.8364 (m-40) cc_final: 0.8117 (m110) REVERT: C 103 ASP cc_start: 0.8008 (p0) cc_final: 0.7789 (p0) REVERT: C 117 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7706 (mm-30) REVERT: C 130 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8392 (tp) REVERT: C 264 MET cc_start: 0.6360 (mmm) cc_final: 0.5803 (mmm) REVERT: C 438 LYS cc_start: 0.8727 (ttmm) cc_final: 0.8468 (tttm) REVERT: C 456 LEU cc_start: 0.8863 (mt) cc_final: 0.8628 (mp) REVERT: C 459 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7698 (mtt180) REVERT: C 522 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8170 (mm-30) REVERT: C 538 GLN cc_start: 0.8695 (mt0) cc_final: 0.8419 (mt0) REVERT: C 541 LYS cc_start: 0.8356 (OUTLIER) cc_final: 0.7836 (mmpt) REVERT: C 559 ASP cc_start: 0.8074 (m-30) cc_final: 0.7812 (m-30) REVERT: D 29 SER cc_start: 0.7908 (m) cc_final: 0.7589 (p) REVERT: D 191 ASP cc_start: 0.7260 (t0) cc_final: 0.6854 (p0) REVERT: E 2 LYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8703 (mtpp) REVERT: E 56 ASN cc_start: 0.8233 (m-40) cc_final: 0.8011 (m110) REVERT: E 456 LEU cc_start: 0.8578 (mt) cc_final: 0.8302 (mp) REVERT: E 571 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7779 (tp30) REVERT: F 29 SER cc_start: 0.8349 (m) cc_final: 0.8083 (m) REVERT: F 121 ASN cc_start: 0.7325 (t0) cc_final: 0.7042 (t0) REVERT: F 185 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8330 (mmmt) REVERT: F 191 ASP cc_start: 0.7227 (t0) cc_final: 0.6687 (p0) REVERT: F 208 ASN cc_start: 0.8010 (m-40) cc_final: 0.7680 (m110) REVERT: G 56 ASN cc_start: 0.8365 (m-40) cc_final: 0.8116 (m110) REVERT: G 117 GLU cc_start: 0.8040 (mm-30) cc_final: 0.7742 (mm-30) REVERT: G 129 GLU cc_start: 0.7758 (mp0) cc_final: 0.7463 (mp0) REVERT: G 130 LEU cc_start: 0.8262 (OUTLIER) cc_final: 0.7975 (tp) REVERT: G 264 MET cc_start: 0.6501 (mmm) cc_final: 0.5969 (mmm) REVERT: G 393 GLU cc_start: 0.8142 (tp30) cc_final: 0.7901 (mm-30) REVERT: G 432 ASP cc_start: 0.8358 (p0) cc_final: 0.8148 (p0) REVERT: G 434 ASP cc_start: 0.7616 (m-30) cc_final: 0.7213 (m-30) REVERT: G 456 LEU cc_start: 0.8629 (mt) cc_final: 0.8356 (mp) REVERT: G 538 GLN cc_start: 0.8597 (mt0) cc_final: 0.8350 (mt0) REVERT: H 29 SER cc_start: 0.8214 (m) cc_final: 0.7931 (m) outliers start: 71 outliers final: 20 residues processed: 476 average time/residue: 0.7932 time to fit residues: 422.0153 Evaluate side-chains 490 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 460 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 150 LYS Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 541 LYS Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 32 ASP Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 361 LYS Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain E residue 571 GLU Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 4 optimal weight: 1.9990 chunk 31 optimal weight: 1.9990 chunk 85 optimal weight: 7.9990 chunk 50 optimal weight: 0.5980 chunk 223 optimal weight: 9.9990 chunk 135 optimal weight: 8.9990 chunk 165 optimal weight: 1.9990 chunk 156 optimal weight: 0.7980 chunk 10 optimal weight: 1.9990 chunk 234 optimal weight: 1.9990 chunk 126 optimal weight: 10.0000 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN C 147 ASN D 213 ASN E 147 ASN E 155 ASN F 181 GLN G 147 ASN G 155 ASN H 213 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.129942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.108304 restraints weight = 31739.042| |-----------------------------------------------------------------------------| r_work (start): 0.3353 rms_B_bonded: 1.96 r_work: 0.3222 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.3062 rms_B_bonded: 4.35 restraints_weight: 0.2500 r_work (final): 0.3062 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7901 moved from start: 0.2942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.047 23104 Z= 0.262 Angle : 0.622 8.320 31028 Z= 0.335 Chirality : 0.047 0.154 3396 Planarity : 0.004 0.054 3952 Dihedral : 4.702 19.069 3012 Min Nonbonded Distance : 2.509 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.10 % Favored : 95.90 % Rotamer: Outliers : 2.87 % Allowed : 15.35 % Favored : 81.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.41 (0.15), residues: 2756 helix: -0.04 (0.14), residues: 1140 sheet: 1.12 (0.23), residues: 532 loop : -1.16 (0.17), residues: 1084 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 526 TYR 0.025 0.002 TYR G 272 PHE 0.023 0.002 PHE H 157 TRP 0.019 0.002 TRP C 126 HIS 0.006 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00662 (23104) covalent geometry : angle 0.62215 (31028) hydrogen bonds : bond 0.05824 ( 1023) hydrogen bonds : angle 5.22159 ( 2901) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 533 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 461 time to evaluate : 1.064 Fit side-chains REVERT: A 56 ASN cc_start: 0.8314 (m-40) cc_final: 0.8046 (m110) REVERT: A 116 LYS cc_start: 0.8268 (tttp) cc_final: 0.8027 (tptp) REVERT: A 117 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7492 (mm-30) REVERT: A 130 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8248 (tp) REVERT: A 143 ASN cc_start: 0.7727 (t0) cc_final: 0.7398 (t0) REVERT: A 393 GLU cc_start: 0.7975 (tp30) cc_final: 0.7614 (mt-10) REVERT: A 456 LEU cc_start: 0.8795 (mt) cc_final: 0.8573 (mp) REVERT: A 462 LEU cc_start: 0.8517 (tp) cc_final: 0.8177 (tt) REVERT: A 480 GLU cc_start: 0.7393 (pt0) cc_final: 0.7133 (pt0) REVERT: A 538 GLN cc_start: 0.8481 (mt0) cc_final: 0.8181 (mt0) REVERT: A 541 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.7855 (mmpt) REVERT: A 555 LYS cc_start: 0.8226 (OUTLIER) cc_final: 0.7799 (tmtm) REVERT: B 29 SER cc_start: 0.8212 (m) cc_final: 0.7919 (m) REVERT: B 39 LYS cc_start: 0.8207 (mttm) cc_final: 0.8000 (mttt) REVERT: B 191 ASP cc_start: 0.6909 (t0) cc_final: 0.6633 (t70) REVERT: C 56 ASN cc_start: 0.8356 (m-40) cc_final: 0.8092 (m110) REVERT: C 103 ASP cc_start: 0.8028 (p0) cc_final: 0.7816 (p0) REVERT: C 117 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7670 (mm-30) REVERT: C 130 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8398 (tp) REVERT: C 264 MET cc_start: 0.6451 (mmm) cc_final: 0.5833 (mmm) REVERT: C 393 GLU cc_start: 0.8090 (tp30) cc_final: 0.7727 (mp0) REVERT: C 438 LYS cc_start: 0.8674 (ttmm) cc_final: 0.8428 (tttm) REVERT: C 456 LEU cc_start: 0.8839 (mt) cc_final: 0.8611 (mp) REVERT: C 480 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7500 (mp0) REVERT: C 538 GLN cc_start: 0.8697 (mt0) cc_final: 0.8387 (mt0) REVERT: D 29 SER cc_start: 0.7983 (m) cc_final: 0.7705 (p) REVERT: D 180 ASP cc_start: 0.7897 (m-30) cc_final: 0.7684 (m-30) REVERT: E 2 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8764 (mtpp) REVERT: E 56 ASN cc_start: 0.8206 (m-40) cc_final: 0.7958 (m110) REVERT: E 393 GLU cc_start: 0.8098 (tp30) cc_final: 0.7820 (mp0) REVERT: E 456 LEU cc_start: 0.8604 (mt) cc_final: 0.8336 (mp) REVERT: E 459 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7154 (mtp85) REVERT: E 495 ASN cc_start: 0.8798 (m-40) cc_final: 0.8563 (m-40) REVERT: E 529 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.6498 (pt0) REVERT: E 531 GLU cc_start: 0.4194 (mp0) cc_final: 0.3834 (mp0) REVERT: E 571 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: F 29 SER cc_start: 0.8375 (m) cc_final: 0.8115 (m) REVERT: F 61 LEU cc_start: 0.8322 (mt) cc_final: 0.8102 (mp) REVERT: F 88 ASP cc_start: 0.8181 (t70) cc_final: 0.7910 (t0) REVERT: F 121 ASN cc_start: 0.7202 (t0) cc_final: 0.6248 (t0) REVERT: F 180 ASP cc_start: 0.8065 (m-30) cc_final: 0.7831 (m-30) REVERT: F 185 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.8391 (mmmt) REVERT: F 208 ASN cc_start: 0.8204 (m-40) cc_final: 0.7854 (m110) REVERT: G 56 ASN cc_start: 0.8333 (m-40) cc_final: 0.8056 (m110) REVERT: G 117 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7674 (mm-30) REVERT: G 129 GLU cc_start: 0.7725 (mp0) cc_final: 0.7474 (mp0) REVERT: G 130 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.8025 (tp) REVERT: G 264 MET cc_start: 0.6533 (mmm) cc_final: 0.6063 (mmm) REVERT: G 393 GLU cc_start: 0.8126 (tp30) cc_final: 0.7881 (mm-30) REVERT: G 434 ASP cc_start: 0.7592 (m-30) cc_final: 0.7206 (m-30) REVERT: G 456 LEU cc_start: 0.8614 (mt) cc_final: 0.8322 (mp) REVERT: G 480 GLU cc_start: 0.7590 (OUTLIER) cc_final: 0.7263 (mp0) REVERT: G 538 GLN cc_start: 0.8620 (mt0) cc_final: 0.8372 (mt0) REVERT: H 29 SER cc_start: 0.8234 (m) cc_final: 0.7950 (m) REVERT: H 121 ASN cc_start: 0.7274 (t0) cc_final: 0.6454 (t0) REVERT: H 180 ASP cc_start: 0.7777 (m-30) cc_final: 0.7566 (m-30) outliers start: 72 outliers final: 26 residues processed: 494 average time/residue: 0.7714 time to fit residues: 427.3071 Evaluate side-chains 489 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 452 time to evaluate : 0.950 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 211 ILE Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 361 LYS Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 459 ARG Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain E residue 529 GLU Chi-restraints excluded: chain E residue 571 GLU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 93 ASP Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 26 ILE Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 240 optimal weight: 0.6980 chunk 183 optimal weight: 0.9980 chunk 121 optimal weight: 0.9990 chunk 263 optimal weight: 2.9990 chunk 123 optimal weight: 0.6980 chunk 157 optimal weight: 0.7980 chunk 94 optimal weight: 0.8980 chunk 262 optimal weight: 0.5980 chunk 120 optimal weight: 0.9990 chunk 49 optimal weight: 1.9990 chunk 141 optimal weight: 0.4980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN C 147 ASN E 132 ASN E 147 ASN G 147 ASN G 155 ASN H 213 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.131852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.110191 restraints weight = 32104.899| |-----------------------------------------------------------------------------| r_work (start): 0.3382 rms_B_bonded: 1.99 r_work: 0.3250 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3091 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.3028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 23104 Z= 0.138 Angle : 0.514 7.515 31028 Z= 0.282 Chirality : 0.042 0.147 3396 Planarity : 0.003 0.050 3952 Dihedral : 4.425 19.252 3012 Min Nonbonded Distance : 2.512 Molprobity Statistics. All-atom Clashscore : 3.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.85 % Favored : 96.15 % Rotamer: Outliers : 2.67 % Allowed : 16.03 % Favored : 81.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.18 (0.15), residues: 2756 helix: 0.19 (0.14), residues: 1168 sheet: 1.16 (0.22), residues: 536 loop : -1.08 (0.18), residues: 1052 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG G 526 TYR 0.025 0.001 TYR G 272 PHE 0.015 0.001 PHE B 157 TRP 0.014 0.001 TRP G 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00333 (23104) covalent geometry : angle 0.51399 (31028) hydrogen bonds : bond 0.04313 ( 1023) hydrogen bonds : angle 5.01248 ( 2901) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 519 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 452 time to evaluate : 0.915 Fit side-chains revert: symmetry clash REVERT: A 56 ASN cc_start: 0.8270 (m-40) cc_final: 0.8012 (m110) REVERT: A 116 LYS cc_start: 0.8262 (tttp) cc_final: 0.8016 (tptp) REVERT: A 117 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7507 (mm-30) REVERT: A 130 LEU cc_start: 0.8448 (OUTLIER) cc_final: 0.8206 (tp) REVERT: A 143 ASN cc_start: 0.7592 (t0) cc_final: 0.7328 (t0) REVERT: A 304 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8470 (tttt) REVERT: A 348 MET cc_start: 0.8837 (tpt) cc_final: 0.8620 (tpt) REVERT: A 393 GLU cc_start: 0.7939 (tp30) cc_final: 0.7689 (mm-30) REVERT: A 456 LEU cc_start: 0.8763 (mt) cc_final: 0.8548 (mp) REVERT: A 462 LEU cc_start: 0.8377 (tp) cc_final: 0.8036 (tt) REVERT: A 538 GLN cc_start: 0.8444 (mt0) cc_final: 0.8186 (mt0) REVERT: A 541 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.7816 (mmpt) REVERT: A 555 LYS cc_start: 0.8193 (OUTLIER) cc_final: 0.7736 (tmtm) REVERT: B 29 SER cc_start: 0.8186 (m) cc_final: 0.7891 (m) REVERT: B 39 LYS cc_start: 0.8201 (mttm) cc_final: 0.7996 (mttt) REVERT: B 180 ASP cc_start: 0.7878 (m-30) cc_final: 0.7624 (m-30) REVERT: C 56 ASN cc_start: 0.8367 (m-40) cc_final: 0.8121 (m110) REVERT: C 117 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7670 (mm-30) REVERT: C 130 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8374 (tp) REVERT: C 264 MET cc_start: 0.6456 (mmm) cc_final: 0.5859 (mmm) REVERT: C 324 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8668 (mt) REVERT: C 393 GLU cc_start: 0.8087 (tp30) cc_final: 0.7555 (mp0) REVERT: C 456 LEU cc_start: 0.8800 (mt) cc_final: 0.8584 (mp) REVERT: C 538 GLN cc_start: 0.8713 (mt0) cc_final: 0.8382 (mt0) REVERT: C 559 ASP cc_start: 0.8055 (m-30) cc_final: 0.7803 (m-30) REVERT: D 29 SER cc_start: 0.7950 (m) cc_final: 0.7656 (p) REVERT: D 191 ASP cc_start: 0.7189 (t0) cc_final: 0.6803 (p0) REVERT: E 2 LYS cc_start: 0.8929 (OUTLIER) cc_final: 0.8722 (mtpp) REVERT: E 56 ASN cc_start: 0.8150 (m-40) cc_final: 0.7901 (m110) REVERT: E 130 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8116 (tp) REVERT: E 393 GLU cc_start: 0.8063 (tp30) cc_final: 0.7748 (mp0) REVERT: E 456 LEU cc_start: 0.8574 (mt) cc_final: 0.8312 (mp) REVERT: F 29 SER cc_start: 0.8370 (m) cc_final: 0.8117 (m) REVERT: F 121 ASN cc_start: 0.7261 (t0) cc_final: 0.6395 (t0) REVERT: F 185 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.8377 (mmmt) REVERT: F 191 ASP cc_start: 0.7238 (t0) cc_final: 0.6776 (p0) REVERT: F 208 ASN cc_start: 0.7987 (m-40) cc_final: 0.7634 (m110) REVERT: G 56 ASN cc_start: 0.8299 (m-40) cc_final: 0.8051 (m110) REVERT: G 117 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7674 (mm-30) REVERT: G 129 GLU cc_start: 0.7707 (mp0) cc_final: 0.7422 (mp0) REVERT: G 130 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7989 (tp) REVERT: G 264 MET cc_start: 0.6516 (mmm) cc_final: 0.6018 (mmm) REVERT: G 393 GLU cc_start: 0.8100 (tp30) cc_final: 0.7851 (mm-30) REVERT: G 434 ASP cc_start: 0.7596 (m-30) cc_final: 0.7192 (m-30) REVERT: G 456 LEU cc_start: 0.8584 (mt) cc_final: 0.8298 (mp) REVERT: G 480 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.7099 (mp0) REVERT: G 526 ARG cc_start: 0.8135 (mtm110) cc_final: 0.7710 (ttm110) REVERT: G 538 GLN cc_start: 0.8585 (mt0) cc_final: 0.8354 (mt0) REVERT: H 29 SER cc_start: 0.8263 (m) cc_final: 0.7995 (m) REVERT: H 121 ASN cc_start: 0.7379 (t0) cc_final: 0.6638 (t0) outliers start: 67 outliers final: 30 residues processed: 485 average time/residue: 0.7751 time to fit residues: 420.6762 Evaluate side-chains 492 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 451 time to evaluate : 1.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 32 ASP Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 279 GLU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 32 ASP Chi-restraints excluded: chain C residue 103 ASP Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 324 LEU Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain G residue 40 TYR Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 167 optimal weight: 0.6980 chunk 188 optimal weight: 2.9990 chunk 270 optimal weight: 2.9990 chunk 115 optimal weight: 0.9980 chunk 104 optimal weight: 1.9990 chunk 168 optimal weight: 1.9990 chunk 243 optimal weight: 0.9990 chunk 140 optimal weight: 2.9990 chunk 116 optimal weight: 0.3980 chunk 178 optimal weight: 0.8980 chunk 48 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN C 147 ASN E 132 ASN E 147 ASN E 155 ASN G 147 ASN G 155 ASN H 213 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.131547 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.109944 restraints weight = 32045.215| |-----------------------------------------------------------------------------| r_work (start): 0.3380 rms_B_bonded: 1.99 r_work: 0.3248 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.3071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 23104 Z= 0.154 Angle : 0.528 6.954 31028 Z= 0.288 Chirality : 0.043 0.148 3396 Planarity : 0.003 0.041 3952 Dihedral : 4.425 19.006 3012 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.88 % Favored : 96.12 % Rotamer: Outliers : 2.75 % Allowed : 16.59 % Favored : 80.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.13 (0.15), residues: 2756 helix: 0.26 (0.14), residues: 1164 sheet: 1.18 (0.22), residues: 536 loop : -1.07 (0.18), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 526 TYR 0.025 0.001 TYR E 272 PHE 0.017 0.001 PHE B 157 TRP 0.013 0.001 TRP C 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00376 (23104) covalent geometry : angle 0.52752 (31028) hydrogen bonds : bond 0.04523 ( 1023) hydrogen bonds : angle 4.98576 ( 2901) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 537 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 468 time to evaluate : 0.939 Fit side-chains REVERT: A 56 ASN cc_start: 0.8258 (m-40) cc_final: 0.7998 (m110) REVERT: A 116 LYS cc_start: 0.8261 (tttp) cc_final: 0.8013 (tptp) REVERT: A 117 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7499 (mm-30) REVERT: A 130 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8215 (tp) REVERT: A 143 ASN cc_start: 0.7566 (t0) cc_final: 0.7288 (t0) REVERT: A 304 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8460 (tttt) REVERT: A 348 MET cc_start: 0.8827 (tpt) cc_final: 0.8616 (tpt) REVERT: A 393 GLU cc_start: 0.7960 (tp30) cc_final: 0.7724 (mm-30) REVERT: A 438 LYS cc_start: 0.8844 (mtpp) cc_final: 0.8609 (mmmm) REVERT: A 456 LEU cc_start: 0.8779 (mt) cc_final: 0.8551 (mp) REVERT: A 462 LEU cc_start: 0.8351 (tp) cc_final: 0.8008 (tt) REVERT: A 538 GLN cc_start: 0.8410 (mt0) cc_final: 0.8192 (mt0) REVERT: A 541 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.7856 (mmpt) REVERT: A 555 LYS cc_start: 0.8181 (OUTLIER) cc_final: 0.7723 (tmtm) REVERT: B 29 SER cc_start: 0.8187 (m) cc_final: 0.7898 (m) REVERT: B 158 LYS cc_start: 0.8624 (ttmm) cc_final: 0.8419 (ttmm) REVERT: B 180 ASP cc_start: 0.7907 (m-30) cc_final: 0.7654 (m-30) REVERT: C 1 MET cc_start: 0.7077 (tpt) cc_final: 0.6489 (tpt) REVERT: C 56 ASN cc_start: 0.8362 (m-40) cc_final: 0.8113 (m110) REVERT: C 117 GLU cc_start: 0.7903 (mm-30) cc_final: 0.7679 (mm-30) REVERT: C 130 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8363 (tp) REVERT: C 264 MET cc_start: 0.6413 (mmm) cc_final: 0.5801 (mmm) REVERT: C 324 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8679 (mt) REVERT: C 393 GLU cc_start: 0.8125 (tp30) cc_final: 0.7669 (mp0) REVERT: C 456 LEU cc_start: 0.8828 (mt) cc_final: 0.8624 (mp) REVERT: C 480 GLU cc_start: 0.7576 (mt-10) cc_final: 0.7314 (mp0) REVERT: C 538 GLN cc_start: 0.8695 (mt0) cc_final: 0.8404 (mt0) REVERT: C 559 ASP cc_start: 0.8069 (m-30) cc_final: 0.7797 (m-30) REVERT: D 29 SER cc_start: 0.7943 (m) cc_final: 0.7654 (p) REVERT: D 180 ASP cc_start: 0.7876 (m-30) cc_final: 0.7674 (m-30) REVERT: E 2 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8708 (mtpp) REVERT: E 56 ASN cc_start: 0.8156 (m-40) cc_final: 0.7909 (m110) REVERT: E 130 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8108 (tp) REVERT: E 393 GLU cc_start: 0.8087 (tp30) cc_final: 0.7737 (mp0) REVERT: E 456 LEU cc_start: 0.8591 (mt) cc_final: 0.8327 (mp) REVERT: E 459 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7046 (mtp85) REVERT: F 29 SER cc_start: 0.8369 (m) cc_final: 0.8125 (m) REVERT: F 61 LEU cc_start: 0.8218 (mt) cc_final: 0.8005 (mp) REVERT: F 88 ASP cc_start: 0.8131 (t70) cc_final: 0.7868 (t0) REVERT: F 121 ASN cc_start: 0.7226 (t0) cc_final: 0.6340 (t0) REVERT: F 180 ASP cc_start: 0.8037 (m-30) cc_final: 0.7790 (m-30) REVERT: F 185 LYS cc_start: 0.8581 (OUTLIER) cc_final: 0.8380 (mmmt) REVERT: F 208 ASN cc_start: 0.7957 (m-40) cc_final: 0.7708 (m110) REVERT: G 56 ASN cc_start: 0.8305 (m-40) cc_final: 0.8052 (m110) REVERT: G 117 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7647 (mm-30) REVERT: G 129 GLU cc_start: 0.7729 (mp0) cc_final: 0.7446 (mp0) REVERT: G 130 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.7999 (tp) REVERT: G 264 MET cc_start: 0.6475 (mmm) cc_final: 0.5958 (mmm) REVERT: G 393 GLU cc_start: 0.8122 (tp30) cc_final: 0.7880 (mm-30) REVERT: G 434 ASP cc_start: 0.7583 (m-30) cc_final: 0.7154 (m-30) REVERT: G 456 LEU cc_start: 0.8595 (mt) cc_final: 0.8305 (mp) REVERT: G 480 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7219 (mp0) REVERT: H 29 SER cc_start: 0.8260 (m) cc_final: 0.7987 (m) REVERT: H 121 ASN cc_start: 0.7360 (t0) cc_final: 0.6576 (t0) outliers start: 69 outliers final: 32 residues processed: 498 average time/residue: 0.7763 time to fit residues: 433.0318 Evaluate side-chains 504 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 460 time to evaluate : 0.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 32 ASP Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 32 ASP Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 324 LEU Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 62 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 459 ARG Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 189 optimal weight: 0.6980 chunk 65 optimal weight: 0.6980 chunk 244 optimal weight: 3.9990 chunk 221 optimal weight: 0.1980 chunk 118 optimal weight: 1.9990 chunk 199 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 53 optimal weight: 1.9990 chunk 67 optimal weight: 0.9980 chunk 250 optimal weight: 0.9980 chunk 127 optimal weight: 3.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN C 147 ASN C 461 ASN E 132 ASN E 147 ASN E 155 ASN G 147 ASN G 155 ASN H 213 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.132153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3385 r_free = 0.3385 target = 0.110531 restraints weight = 31883.763| |-----------------------------------------------------------------------------| r_work (start): 0.3385 rms_B_bonded: 1.98 r_work: 0.3253 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3087 rms_B_bonded: 4.46 restraints_weight: 0.2500 r_work (final): 0.3087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.3149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 23104 Z= 0.145 Angle : 0.519 6.277 31028 Z= 0.284 Chirality : 0.043 0.146 3396 Planarity : 0.003 0.049 3952 Dihedral : 4.390 18.982 3012 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 2.31 % Allowed : 17.74 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.06 (0.15), residues: 2756 helix: 0.32 (0.14), residues: 1164 sheet: 1.21 (0.23), residues: 536 loop : -1.05 (0.18), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG G 526 TYR 0.025 0.001 TYR E 272 PHE 0.014 0.001 PHE B 157 TRP 0.012 0.001 TRP C 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00353 (23104) covalent geometry : angle 0.51916 (31028) hydrogen bonds : bond 0.04300 ( 1023) hydrogen bonds : angle 4.93933 ( 2901) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 529 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 471 time to evaluate : 0.951 Fit side-chains REVERT: A 56 ASN cc_start: 0.8244 (m-40) cc_final: 0.7979 (m110) REVERT: A 116 LYS cc_start: 0.8237 (tttp) cc_final: 0.7991 (tptp) REVERT: A 117 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7501 (mm-30) REVERT: A 130 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.8206 (tp) REVERT: A 143 ASN cc_start: 0.7484 (t0) cc_final: 0.7239 (t0) REVERT: A 304 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8467 (tttt) REVERT: A 348 MET cc_start: 0.8804 (tpt) cc_final: 0.8562 (tpt) REVERT: A 393 GLU cc_start: 0.7958 (tp30) cc_final: 0.7527 (mp0) REVERT: A 456 LEU cc_start: 0.8780 (mt) cc_final: 0.8562 (mp) REVERT: A 462 LEU cc_start: 0.8341 (tp) cc_final: 0.7987 (tt) REVERT: A 538 GLN cc_start: 0.8428 (mt0) cc_final: 0.8185 (mt0) REVERT: A 541 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.7866 (mmpt) REVERT: A 555 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7726 (tmtm) REVERT: A 571 GLU cc_start: 0.7948 (OUTLIER) cc_final: 0.7738 (tp30) REVERT: B 29 SER cc_start: 0.8193 (m) cc_final: 0.7910 (m) REVERT: B 180 ASP cc_start: 0.7897 (m-30) cc_final: 0.7647 (m-30) REVERT: C 1 MET cc_start: 0.7106 (tpt) cc_final: 0.6596 (tpt) REVERT: C 56 ASN cc_start: 0.8335 (m-40) cc_final: 0.8092 (m110) REVERT: C 117 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7686 (mm-30) REVERT: C 150 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8429 (tmtm) REVERT: C 264 MET cc_start: 0.6426 (mmm) cc_final: 0.5800 (mmm) REVERT: C 324 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8674 (mt) REVERT: C 393 GLU cc_start: 0.8120 (tp30) cc_final: 0.7571 (mp0) REVERT: C 459 ARG cc_start: 0.8055 (mtt180) cc_final: 0.7732 (ptp-170) REVERT: C 538 GLN cc_start: 0.8714 (mt0) cc_final: 0.8384 (mt0) REVERT: C 559 ASP cc_start: 0.8080 (m-30) cc_final: 0.7832 (m-30) REVERT: D 29 SER cc_start: 0.7950 (m) cc_final: 0.7659 (p) REVERT: D 36 LYS cc_start: 0.8142 (ttmm) cc_final: 0.7935 (ttpp) REVERT: E 2 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8695 (mtpp) REVERT: E 56 ASN cc_start: 0.8156 (m-40) cc_final: 0.7913 (m-40) REVERT: E 130 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.8109 (tp) REVERT: E 150 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8416 (tmtm) REVERT: E 393 GLU cc_start: 0.8097 (tp30) cc_final: 0.7725 (mp0) REVERT: E 456 LEU cc_start: 0.8585 (mt) cc_final: 0.8322 (mp) REVERT: E 459 ARG cc_start: 0.8120 (OUTLIER) cc_final: 0.7099 (mtp85) REVERT: F 29 SER cc_start: 0.8367 (m) cc_final: 0.8125 (m) REVERT: F 61 LEU cc_start: 0.8201 (mt) cc_final: 0.7982 (mp) REVERT: F 88 ASP cc_start: 0.8150 (t70) cc_final: 0.7880 (t0) REVERT: F 121 ASN cc_start: 0.7217 (t0) cc_final: 0.6326 (t0) REVERT: F 180 ASP cc_start: 0.8027 (m-30) cc_final: 0.7781 (m-30) REVERT: F 208 ASN cc_start: 0.7924 (m-40) cc_final: 0.7673 (m110) REVERT: G 56 ASN cc_start: 0.8296 (m-40) cc_final: 0.8051 (m110) REVERT: G 117 GLU cc_start: 0.7960 (mm-30) cc_final: 0.7630 (mm-30) REVERT: G 129 GLU cc_start: 0.7724 (mp0) cc_final: 0.7447 (mp0) REVERT: G 130 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.8013 (tp) REVERT: G 264 MET cc_start: 0.6470 (mmm) cc_final: 0.5942 (mmm) REVERT: G 434 ASP cc_start: 0.7572 (m-30) cc_final: 0.7320 (m-30) REVERT: G 456 LEU cc_start: 0.8598 (mt) cc_final: 0.8312 (mp) REVERT: G 459 ARG cc_start: 0.7854 (mtt180) cc_final: 0.7621 (ptt180) REVERT: G 480 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.7114 (mp0) REVERT: G 526 ARG cc_start: 0.8079 (mtm110) cc_final: 0.7658 (ttm110) REVERT: H 29 SER cc_start: 0.8263 (m) cc_final: 0.7991 (m) REVERT: H 121 ASN cc_start: 0.7362 (t0) cc_final: 0.6582 (t0) outliers start: 58 outliers final: 36 residues processed: 499 average time/residue: 0.7611 time to fit residues: 425.2092 Evaluate side-chains 515 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 466 time to evaluate : 1.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 32 ASP Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 304 LYS Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain A residue 571 GLU Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 32 ASP Chi-restraints excluded: chain C residue 150 LYS Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 324 LEU Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 27 LEU Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 150 LYS Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 459 ARG Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 93 ASP Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 279 GLU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 206 optimal weight: 1.9990 chunk 254 optimal weight: 0.2980 chunk 4 optimal weight: 0.9990 chunk 128 optimal weight: 0.9980 chunk 25 optimal weight: 1.9990 chunk 245 optimal weight: 0.7980 chunk 104 optimal weight: 1.9990 chunk 228 optimal weight: 1.9990 chunk 181 optimal weight: 0.9980 chunk 194 optimal weight: 0.7980 chunk 175 optimal weight: 2.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN A 461 ASN C 147 ASN E 132 ASN E 147 ASN E 155 ASN G 147 ASN G 155 ASN H 213 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3695 r_free = 0.3695 target = 0.131797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.110140 restraints weight = 31937.898| |-----------------------------------------------------------------------------| r_work (start): 0.3381 rms_B_bonded: 1.99 r_work: 0.3249 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3082 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.3181 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 23104 Z= 0.155 Angle : 0.534 6.234 31028 Z= 0.291 Chirality : 0.043 0.147 3396 Planarity : 0.003 0.054 3952 Dihedral : 4.408 18.949 3012 Min Nonbonded Distance : 2.516 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 2.43 % Allowed : 18.14 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.07 (0.15), residues: 2756 helix: 0.32 (0.14), residues: 1164 sheet: 1.20 (0.23), residues: 536 loop : -1.06 (0.18), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG G 526 TYR 0.025 0.001 TYR G 272 PHE 0.019 0.001 PHE A 500 TRP 0.012 0.001 TRP C 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00379 (23104) covalent geometry : angle 0.53386 (31028) hydrogen bonds : bond 0.04434 ( 1023) hydrogen bonds : angle 4.95242 ( 2901) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 530 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 469 time to evaluate : 1.025 Fit side-chains revert: symmetry clash REVERT: A 56 ASN cc_start: 0.8245 (m-40) cc_final: 0.7980 (m110) REVERT: A 116 LYS cc_start: 0.8250 (tttp) cc_final: 0.7998 (tptp) REVERT: A 117 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7499 (mm-30) REVERT: A 130 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8197 (tp) REVERT: A 143 ASN cc_start: 0.7551 (t0) cc_final: 0.7273 (t0) REVERT: A 348 MET cc_start: 0.8785 (tpt) cc_final: 0.8551 (tpt) REVERT: A 393 GLU cc_start: 0.7967 (tp30) cc_final: 0.7730 (mm-30) REVERT: A 456 LEU cc_start: 0.8781 (mt) cc_final: 0.8571 (mp) REVERT: A 462 LEU cc_start: 0.8332 (tp) cc_final: 0.7976 (tt) REVERT: A 526 ARG cc_start: 0.8234 (mtm110) cc_final: 0.7622 (ttm110) REVERT: A 538 GLN cc_start: 0.8437 (mt0) cc_final: 0.8173 (mt0) REVERT: A 541 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.7858 (mmpt) REVERT: A 555 LYS cc_start: 0.8182 (OUTLIER) cc_final: 0.7724 (tmtm) REVERT: A 571 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7741 (tp30) REVERT: B 29 SER cc_start: 0.8212 (m) cc_final: 0.7926 (m) REVERT: B 39 LYS cc_start: 0.8160 (mttt) cc_final: 0.7953 (mttt) REVERT: B 180 ASP cc_start: 0.7900 (m-30) cc_final: 0.7656 (m-30) REVERT: C 1 MET cc_start: 0.7085 (tpt) cc_final: 0.6572 (tpt) REVERT: C 56 ASN cc_start: 0.8346 (m-40) cc_final: 0.8101 (m110) REVERT: C 117 GLU cc_start: 0.7920 (mm-30) cc_final: 0.7694 (mm-30) REVERT: C 150 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8431 (tmtm) REVERT: C 264 MET cc_start: 0.6437 (mmm) cc_final: 0.5805 (mmm) REVERT: C 324 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8677 (mt) REVERT: C 393 GLU cc_start: 0.8124 (tp30) cc_final: 0.7572 (mp0) REVERT: C 438 LYS cc_start: 0.8716 (tttm) cc_final: 0.8318 (ttmm) REVERT: C 459 ARG cc_start: 0.8110 (mtt180) cc_final: 0.7720 (ptp-170) REVERT: C 480 GLU cc_start: 0.7357 (OUTLIER) cc_final: 0.6962 (mp0) REVERT: C 538 GLN cc_start: 0.8693 (mt0) cc_final: 0.8401 (mt0) REVERT: C 559 ASP cc_start: 0.8072 (m-30) cc_final: 0.7808 (m-30) REVERT: D 29 SER cc_start: 0.7951 (m) cc_final: 0.7666 (p) REVERT: D 36 LYS cc_start: 0.8136 (ttmm) cc_final: 0.7929 (ttpp) REVERT: E 56 ASN cc_start: 0.8153 (m-40) cc_final: 0.7911 (m-40) REVERT: E 130 LEU cc_start: 0.8376 (OUTLIER) cc_final: 0.8115 (tp) REVERT: E 150 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8444 (tmtm) REVERT: E 393 GLU cc_start: 0.8081 (tp30) cc_final: 0.7714 (mp0) REVERT: E 456 LEU cc_start: 0.8564 (mt) cc_final: 0.8295 (mp) REVERT: E 459 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7134 (mtp85) REVERT: E 504 ARG cc_start: 0.8605 (mtt90) cc_final: 0.8389 (mtt180) REVERT: F 29 SER cc_start: 0.8372 (m) cc_final: 0.8126 (m) REVERT: F 61 LEU cc_start: 0.8214 (mt) cc_final: 0.7995 (mp) REVERT: F 88 ASP cc_start: 0.8158 (t70) cc_final: 0.7870 (t0) REVERT: F 121 ASN cc_start: 0.7205 (t0) cc_final: 0.6337 (t0) REVERT: F 180 ASP cc_start: 0.8037 (m-30) cc_final: 0.7799 (m-30) REVERT: F 208 ASN cc_start: 0.7929 (m-40) cc_final: 0.7683 (m110) REVERT: G 56 ASN cc_start: 0.8300 (m-40) cc_final: 0.8054 (m110) REVERT: G 117 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7638 (mm-30) REVERT: G 129 GLU cc_start: 0.7742 (mp0) cc_final: 0.7465 (mp0) REVERT: G 130 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7996 (tp) REVERT: G 264 MET cc_start: 0.6498 (mmm) cc_final: 0.5934 (mmm) REVERT: G 434 ASP cc_start: 0.7575 (m-30) cc_final: 0.7300 (m-30) REVERT: G 456 LEU cc_start: 0.8598 (mt) cc_final: 0.8316 (mp) REVERT: G 480 GLU cc_start: 0.7416 (OUTLIER) cc_final: 0.7185 (mp0) REVERT: G 526 ARG cc_start: 0.8125 (mtm110) cc_final: 0.7705 (ttm110) REVERT: H 29 SER cc_start: 0.8278 (m) cc_final: 0.8016 (m) REVERT: H 121 ASN cc_start: 0.7360 (t0) cc_final: 0.6582 (t0) outliers start: 61 outliers final: 40 residues processed: 498 average time/residue: 0.7470 time to fit residues: 416.8054 Evaluate side-chains 511 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 459 time to evaluate : 0.960 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 32 ASP Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 279 GLU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain A residue 571 GLU Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 32 ASP Chi-restraints excluded: chain C residue 150 LYS Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 324 LEU Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 480 GLU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 150 LYS Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 459 ARG Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 93 ASP Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 279 GLU Chi-restraints excluded: chain G residue 361 LYS Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 464 GLU Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 184 optimal weight: 0.9990 chunk 163 optimal weight: 0.1980 chunk 130 optimal weight: 1.9990 chunk 8 optimal weight: 1.9990 chunk 206 optimal weight: 0.8980 chunk 256 optimal weight: 3.9990 chunk 33 optimal weight: 1.9990 chunk 131 optimal weight: 0.7980 chunk 191 optimal weight: 2.9990 chunk 241 optimal weight: 1.9990 chunk 134 optimal weight: 0.5980 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN C 147 ASN E 132 ASN E 147 ASN G 147 ASN G 155 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.132259 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.110606 restraints weight = 32098.847| |-----------------------------------------------------------------------------| r_work (start): 0.3386 rms_B_bonded: 1.99 r_work: 0.3253 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3093 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3093 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.3226 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 23104 Z= 0.144 Angle : 0.525 6.168 31028 Z= 0.288 Chirality : 0.043 0.147 3396 Planarity : 0.003 0.048 3952 Dihedral : 4.378 18.936 3012 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 3.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.96 % Favored : 96.04 % Rotamer: Outliers : 2.23 % Allowed : 18.30 % Favored : 79.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.02 (0.16), residues: 2756 helix: 0.39 (0.14), residues: 1164 sheet: 1.12 (0.22), residues: 544 loop : -1.02 (0.18), residues: 1048 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG G 526 TYR 0.025 0.001 TYR G 272 PHE 0.020 0.001 PHE A 500 TRP 0.012 0.001 TRP G 126 HIS 0.004 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00350 (23104) covalent geometry : angle 0.52533 (31028) hydrogen bonds : bond 0.04246 ( 1023) hydrogen bonds : angle 4.91386 ( 2901) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5512 Ramachandran restraints generated. 2756 Oldfield, 0 Emsley, 2756 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 517 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 461 time to evaluate : 0.980 Fit side-chains revert: symmetry clash REVERT: A 56 ASN cc_start: 0.8244 (m-40) cc_final: 0.7984 (m110) REVERT: A 116 LYS cc_start: 0.8252 (tttp) cc_final: 0.7993 (tptp) REVERT: A 117 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7510 (mm-30) REVERT: A 130 LEU cc_start: 0.8440 (OUTLIER) cc_final: 0.8208 (tp) REVERT: A 143 ASN cc_start: 0.7489 (t0) cc_final: 0.7244 (t0) REVERT: A 348 MET cc_start: 0.8764 (tpt) cc_final: 0.8532 (tpt) REVERT: A 393 GLU cc_start: 0.7950 (tp30) cc_final: 0.7707 (mm-30) REVERT: A 456 LEU cc_start: 0.8781 (mt) cc_final: 0.8571 (mp) REVERT: A 462 LEU cc_start: 0.8315 (tp) cc_final: 0.7949 (tt) REVERT: A 526 ARG cc_start: 0.8207 (mtm110) cc_final: 0.7624 (ttm110) REVERT: A 538 GLN cc_start: 0.8407 (mt0) cc_final: 0.8146 (mt0) REVERT: A 541 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.7868 (mmpt) REVERT: A 555 LYS cc_start: 0.8189 (OUTLIER) cc_final: 0.7733 (tmtm) REVERT: B 29 SER cc_start: 0.8220 (m) cc_final: 0.7935 (m) REVERT: B 39 LYS cc_start: 0.8150 (mttt) cc_final: 0.7943 (mttt) REVERT: B 180 ASP cc_start: 0.7884 (m-30) cc_final: 0.7635 (m-30) REVERT: C 1 MET cc_start: 0.7100 (tpt) cc_final: 0.6579 (tpt) REVERT: C 56 ASN cc_start: 0.8350 (m-40) cc_final: 0.8110 (m110) REVERT: C 117 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7691 (mm-30) REVERT: C 130 LEU cc_start: 0.8542 (tp) cc_final: 0.8306 (mt) REVERT: C 150 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8422 (tmtm) REVERT: C 264 MET cc_start: 0.6487 (mmm) cc_final: 0.5835 (mmm) REVERT: C 324 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8670 (mt) REVERT: C 393 GLU cc_start: 0.8112 (tp30) cc_final: 0.7573 (mp0) REVERT: C 438 LYS cc_start: 0.8705 (tttm) cc_final: 0.8316 (ttmm) REVERT: C 459 ARG cc_start: 0.8084 (mtt180) cc_final: 0.7711 (ptp-170) REVERT: C 538 GLN cc_start: 0.8710 (mt0) cc_final: 0.8378 (mt0) REVERT: C 559 ASP cc_start: 0.8058 (m-30) cc_final: 0.7793 (m-30) REVERT: D 29 SER cc_start: 0.7960 (m) cc_final: 0.7681 (p) REVERT: D 36 LYS cc_start: 0.8153 (ttmm) cc_final: 0.7945 (ttpp) REVERT: D 191 ASP cc_start: 0.7115 (t0) cc_final: 0.6545 (p0) REVERT: E 56 ASN cc_start: 0.8147 (m-40) cc_final: 0.7905 (m-40) REVERT: E 101 ASN cc_start: 0.8093 (m-40) cc_final: 0.7752 (m-40) REVERT: E 130 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.8123 (tp) REVERT: E 150 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8398 (tmtm) REVERT: E 393 GLU cc_start: 0.8070 (tp30) cc_final: 0.7697 (mp0) REVERT: E 456 LEU cc_start: 0.8566 (mt) cc_final: 0.8297 (mp) REVERT: E 459 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7184 (mtp85) REVERT: E 504 ARG cc_start: 0.8604 (mtt90) cc_final: 0.8387 (mtt180) REVERT: F 29 SER cc_start: 0.8381 (m) cc_final: 0.8136 (m) REVERT: F 61 LEU cc_start: 0.8228 (mt) cc_final: 0.8002 (mp) REVERT: F 88 ASP cc_start: 0.8145 (t70) cc_final: 0.7880 (t0) REVERT: F 121 ASN cc_start: 0.7226 (t0) cc_final: 0.6384 (t0) REVERT: F 180 ASP cc_start: 0.8018 (m-30) cc_final: 0.7774 (m-30) REVERT: F 208 ASN cc_start: 0.7913 (m-40) cc_final: 0.7584 (m110) REVERT: G 48 LYS cc_start: 0.8495 (ptmm) cc_final: 0.8267 (ptmm) REVERT: G 56 ASN cc_start: 0.8293 (m-40) cc_final: 0.8050 (m110) REVERT: G 117 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7649 (mm-30) REVERT: G 129 GLU cc_start: 0.7733 (mp0) cc_final: 0.7454 (mp0) REVERT: G 130 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7997 (tp) REVERT: G 264 MET cc_start: 0.6564 (mmm) cc_final: 0.5998 (mmm) REVERT: G 434 ASP cc_start: 0.7573 (m-30) cc_final: 0.7303 (m-30) REVERT: G 456 LEU cc_start: 0.8601 (mt) cc_final: 0.8320 (mp) REVERT: G 480 GLU cc_start: 0.7385 (OUTLIER) cc_final: 0.7150 (mp0) REVERT: G 526 ARG cc_start: 0.8099 (mtm110) cc_final: 0.7704 (ttm110) REVERT: H 29 SER cc_start: 0.8284 (m) cc_final: 0.8015 (m) REVERT: H 121 ASN cc_start: 0.7374 (t0) cc_final: 0.6632 (t0) outliers start: 56 outliers final: 38 residues processed: 488 average time/residue: 0.7222 time to fit residues: 394.5032 Evaluate side-chains 505 residues out of total 2512 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 457 time to evaluate : 0.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 32 ASP Chi-restraints excluded: chain A residue 130 LEU Chi-restraints excluded: chain A residue 279 GLU Chi-restraints excluded: chain A residue 287 ILE Chi-restraints excluded: chain A residue 384 LYS Chi-restraints excluded: chain A residue 501 LEU Chi-restraints excluded: chain A residue 541 LYS Chi-restraints excluded: chain A residue 555 LYS Chi-restraints excluded: chain B residue 34 ASP Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 93 ASP Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 2 LYS Chi-restraints excluded: chain C residue 150 LYS Chi-restraints excluded: chain C residue 287 ILE Chi-restraints excluded: chain C residue 324 LEU Chi-restraints excluded: chain C residue 384 LYS Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 571 GLU Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 93 ASP Chi-restraints excluded: chain D residue 125 THR Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 219 LYS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 150 LYS Chi-restraints excluded: chain E residue 287 ILE Chi-restraints excluded: chain E residue 361 LYS Chi-restraints excluded: chain E residue 384 LYS Chi-restraints excluded: chain E residue 459 ARG Chi-restraints excluded: chain E residue 501 LEU Chi-restraints excluded: chain F residue 38 ASN Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 93 ASP Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 279 GLU Chi-restraints excluded: chain G residue 431 THR Chi-restraints excluded: chain G residue 464 GLU Chi-restraints excluded: chain G residue 480 GLU Chi-restraints excluded: chain G residue 501 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain H residue 219 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 276 random chunks: chunk 126 optimal weight: 10.0000 chunk 197 optimal weight: 0.7980 chunk 116 optimal weight: 0.1980 chunk 246 optimal weight: 1.9990 chunk 34 optimal weight: 2.9990 chunk 47 optimal weight: 0.0370 chunk 181 optimal weight: 0.9980 chunk 256 optimal weight: 3.9990 chunk 228 optimal weight: 1.9990 chunk 152 optimal weight: 1.9990 chunk 262 optimal weight: 0.9990 overall best weight: 0.6060 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 147 ASN A 155 ASN C 147 ASN E 132 ASN E 147 ASN E 155 ASN G 147 ASN G 155 ASN G 461 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.132647 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.111002 restraints weight = 32005.050| |-----------------------------------------------------------------------------| r_work (start): 0.3391 rms_B_bonded: 1.98 r_work: 0.3259 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3094 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.3256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 23104 Z= 0.132 Angle : 0.517 6.177 31028 Z= 0.283 Chirality : 0.042 0.146 3396 Planarity : 0.003 0.047 3952 Dihedral : 4.322 18.791 3012 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 3.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 2.15 % Allowed : 18.46 % Favored : 79.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.04 (0.16), residues: 2756 helix: 0.48 (0.15), residues: 1164 sheet: 1.10 (0.22), residues: 544 loop : -1.00 (0.18), residues: 1048 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG E 526 TYR 0.025 0.001 TYR G 272 PHE 0.018 0.001 PHE A 500 TRP 0.011 0.001 TRP G 126 HIS 0.003 0.001 HIS H 41 Details of bonding type rmsd covalent geometry : bond 0.00318 (23104) covalent geometry : angle 0.51655 (31028) hydrogen bonds : bond 0.04061 ( 1023) hydrogen bonds : angle 4.87013 ( 2901) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10325.28 seconds wall clock time: 176 minutes 29.03 seconds (10589.03 seconds total)