Starting phenix.real_space_refine on Mon Nov 18 08:17:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hg1_34731/11_2024/8hg1_34731.cif" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.030 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 2139 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 39 5.49 5 Mg 1 5.21 5 S 71 5.16 5 C 8953 2.51 5 N 2354 2.21 5 O 2737 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 14155 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 8207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1005, 8207 Classifications: {'peptide': 1005} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 37, 'TRANS': 967} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "B" Number of atoms: 1762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1762 Classifications: {'peptide': 218} Modifications used: {'COO': 1} Incomplete info: {'backbone_only': 2} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 204} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "C" Number of atoms: 3418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3418 Classifications: {'peptide': 419} Link IDs: {'PTRANS': 10, 'TRANS': 408} Chain breaks: 1 Chain: "P" Number of atoms: 287 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 287 Classifications: {'DNA': 14} Link IDs: {'rna3p': 13} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 451 Classifications: {'DNA': 22} Link IDs: {'rna3p': 21} Chain: "A" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 30 Unusual residues: {' MG': 1, 'TTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 8.39, per 1000 atoms: 0.59 Number of scatterers: 14155 At special positions: 0 Unit cell: (93.5, 119.85, 146.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 71 16.00 P 39 15.00 Mg 1 11.99 O 2737 8.00 N 2354 7.00 C 8953 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: 3.53 Conformation dependent library (CDL) restraints added in 1.8 seconds 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3142 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 21 sheets defined 40.7% alpha, 21.3% beta 14 base pairs and 26 stacking pairs defined. Time for finding SS restraints: 5.20 Creating SS restraints... Processing helix chain 'A' and resid 44 through 49 Processing helix chain 'A' and resid 108 through 118 Processing helix chain 'A' and resid 128 through 130 No H-bonds generated for 'chain 'A' and resid 128 through 130' Processing helix chain 'A' and resid 144 through 149 Processing helix chain 'A' and resid 206 through 208 No H-bonds generated for 'chain 'A' and resid 206 through 208' Processing helix chain 'A' and resid 209 through 220 Processing helix chain 'A' and resid 226 through 230 removed outlier: 3.529A pdb=" N GLU A 229 " --> pdb=" O SER A 226 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N MET A 230 " --> pdb=" O LEU A 227 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 226 through 230' Processing helix chain 'A' and resid 240 through 253 Processing helix chain 'A' and resid 267 through 280 Processing helix chain 'A' and resid 331 through 339 Processing helix chain 'A' and resid 345 through 354 Processing helix chain 'A' and resid 380 through 389 Processing helix chain 'A' and resid 439 through 446 Processing helix chain 'A' and resid 448 through 474 removed outlier: 3.738A pdb=" N CYS A 466 " --> pdb=" O ASP A 462 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLN A 467 " --> pdb=" O ALA A 463 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLY A 474 " --> pdb=" O TRP A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 474 through 487 Processing helix chain 'A' and resid 497 through 502 removed outlier: 3.618A pdb=" N ILE A 502 " --> pdb=" O ALA A 498 " (cutoff:3.500A) Processing helix chain 'A' and resid 502 through 514 Processing helix chain 'A' and resid 552 through 562 Processing helix chain 'A' and resid 576 through 591 removed outlier: 3.809A pdb=" N GLN A 589 " --> pdb=" O GLN A 585 " (cutoff:3.500A) Processing helix chain 'A' and resid 622 through 643 Processing helix chain 'A' and resid 646 through 672 removed outlier: 3.840A pdb=" N TYR A 668 " --> pdb=" O ALA A 664 " (cutoff:3.500A) Processing helix chain 'A' and resid 680 through 703 Processing helix chain 'A' and resid 764 through 782 Processing helix chain 'A' and resid 837 through 857 removed outlier: 3.901A pdb=" N ASN A 841 " --> pdb=" O LYS A 837 " (cutoff:3.500A) Processing helix chain 'A' and resid 862 through 883 Processing helix chain 'A' and resid 886 through 891 removed outlier: 4.027A pdb=" N MET A 891 " --> pdb=" O GLU A 888 " (cutoff:3.500A) Processing helix chain 'A' and resid 905 through 918 Processing helix chain 'A' and resid 947 through 949 No H-bonds generated for 'chain 'A' and resid 947 through 949' Processing helix chain 'A' and resid 967 through 983 removed outlier: 4.490A pdb=" N TYR A 971 " --> pdb=" O PHE A 967 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN A 981 " --> pdb=" O SER A 977 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEU A 982 " --> pdb=" O GLU A 978 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU A 983 " --> pdb=" O ILE A 979 " (cutoff:3.500A) Processing helix chain 'A' and resid 986 through 997 Processing helix chain 'B' and resid 16 through 21 Proline residue: B 21 - end of helix Processing helix chain 'B' and resid 22 through 32 removed outlier: 4.131A pdb=" N GLU B 32 " --> pdb=" O GLU B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 33 through 38 Processing helix chain 'B' and resid 45 through 49 Processing helix chain 'B' and resid 51 through 55 removed outlier: 3.698A pdb=" N LYS B 54 " --> pdb=" O ILE B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 101 Processing helix chain 'B' and resid 133 through 152 removed outlier: 5.555A pdb=" N LYS B 139 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ILE B 140 " --> pdb=" O TYR B 136 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N HIS B 151 " --> pdb=" O HIS B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 Processing helix chain 'B' and resid 187 through 192 Processing helix chain 'B' and resid 193 through 205 Processing helix chain 'B' and resid 211 through 214 Processing helix chain 'C' and resid 3 through 19 Processing helix chain 'C' and resid 24 through 43 Processing helix chain 'C' and resid 57 through 61 Processing helix chain 'C' and resid 108 through 121 removed outlier: 4.165A pdb=" N ASP C 121 " --> pdb=" O VAL C 117 " (cutoff:3.500A) Processing helix chain 'C' and resid 149 through 159 Processing helix chain 'C' and resid 177 through 187 Processing helix chain 'C' and resid 249 through 257 removed outlier: 3.571A pdb=" N LEU C 253 " --> pdb=" O ASP C 249 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 298 removed outlier: 3.510A pdb=" N LYS C 291 " --> pdb=" O GLY C 287 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE C 294 " --> pdb=" O ILE C 290 " (cutoff:3.500A) Processing helix chain 'C' and resid 315 through 324 removed outlier: 3.813A pdb=" N LEU C 319 " --> pdb=" O GLY C 315 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N THR C 320 " --> pdb=" O LEU C 316 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LYS C 322 " --> pdb=" O GLN C 318 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU C 323 " --> pdb=" O LEU C 319 " (cutoff:3.500A) Processing helix chain 'C' and resid 332 through 341 removed outlier: 3.705A pdb=" N ASP C 336 " --> pdb=" O ASP C 332 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLU C 337 " --> pdb=" O GLU C 333 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILE C 338 " --> pdb=" O LEU C 334 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ASN C 339 " --> pdb=" O VAL C 335 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS C 340 " --> pdb=" O ASP C 336 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 351 Processing helix chain 'C' and resid 352 through 362 removed outlier: 3.641A pdb=" N LEU C 361 " --> pdb=" O SER C 357 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 374 Processing helix chain 'C' and resid 392 through 396 Processing helix chain 'C' and resid 397 through 406 removed outlier: 3.993A pdb=" N ASN C 406 " --> pdb=" O THR C 402 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 425 removed outlier: 3.587A pdb=" N PHE C 410 " --> pdb=" O ASN C 406 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ARG C 423 " --> pdb=" O ASP C 419 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 124 through 126 removed outlier: 5.884A pdb=" N CYS A 5 " --> pdb=" O ARG A 23 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ARG A 23 " --> pdb=" O CYS A 5 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN A 7 " --> pdb=" O LYS A 21 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE A 17 " --> pdb=" O SER A 11 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N CYS A 139 " --> pdb=" O ILE A 135 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE A 135 " --> pdb=" O CYS A 139 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 38 through 43 removed outlier: 3.992A pdb=" N GLY A 61 " --> pdb=" O MET A 88 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU A 90 " --> pdb=" O PRO A 59 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N GLU A 92 " --> pdb=" O ALA A 57 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N ALA A 57 " --> pdb=" O GLU A 92 " (cutoff:3.500A) removed outlier: 8.732A pdb=" N ILE A 516 " --> pdb=" O LYS A 62 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N ARG A 64 " --> pdb=" O ILE A 516 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N VAL A 518 " --> pdb=" O ARG A 64 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ILE A 66 " --> pdb=" O VAL A 518 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 72 through 73 removed outlier: 6.434A pdb=" N SER A 73 " --> pdb=" O VAL A 573 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLY A 570 " --> pdb=" O ILE A 614 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N SER A 574 " --> pdb=" O SER A 610 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER A 610 " --> pdb=" O SER A 574 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 222 through 223 removed outlier: 6.188A pdb=" N LEU A 222 " --> pdb=" O LEU A 238 " (cutoff:3.500A) removed outlier: 8.091A pdb=" N VAL A 237 " --> pdb=" O LEU A 199 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR A 201 " --> pdb=" O VAL A 237 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N CYS A 239 " --> pdb=" O THR A 201 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ILE A 203 " --> pdb=" O CYS A 239 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE A 200 " --> pdb=" O TYR A 188 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N SER A 184 " --> pdb=" O ASN A 204 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N LEU A 163 " --> pdb=" O VAL A 260 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N VAL A 259 " --> pdb=" O PHE A 329 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 285 through 287 Processing sheet with id=AA6, first strand: chain 'A' and resid 300 through 305 removed outlier: 3.549A pdb=" N ASN A 315 " --> pdb=" O GLN A 304 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 355 through 362 removed outlier: 6.582A pdb=" N THR A 369 " --> pdb=" O LEU A 361 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ARG A 407 " --> pdb=" O VAL A 418 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 745 through 750 removed outlier: 6.764A pdb=" N PHE A 756 " --> pdb=" O VAL A 748 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLY A 750 " --> pdb=" O SER A 754 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N SER A 754 " --> pdb=" O GLY A 750 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ALA A 793 " --> pdb=" O ILE A 547 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N ASP A 549 " --> pdb=" O PHE A 791 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N PHE A 791 " --> pdb=" O ASP A 549 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N TYR A 795 " --> pdb=" O TYR A 811 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N TYR A 811 " --> pdb=" O TYR A 795 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ASN A 797 " --> pdb=" O MET A 809 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N MET A 809 " --> pdb=" O ASN A 797 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N LYS A 805 " --> pdb=" O GLN A 801 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 707 through 708 Processing sheet with id=AB1, first strand: chain 'A' and resid 892 through 895 Processing sheet with id=AB2, first strand: chain 'A' and resid 892 through 895 Processing sheet with id=AB3, first strand: chain 'B' and resid 2 through 4 Processing sheet with id=AB4, first strand: chain 'B' and resid 42 through 43 Processing sheet with id=AB5, first strand: chain 'B' and resid 116 through 120 removed outlier: 6.907A pdb=" N VAL B 62 " --> pdb=" O ILE B 117 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N TRP B 119 " --> pdb=" O VAL B 62 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N VAL B 64 " --> pdb=" O TRP B 119 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N CYS B 63 " --> pdb=" O TYR B 156 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N LEU B 158 " --> pdb=" O CYS B 63 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N CYS B 65 " --> pdb=" O LEU B 158 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 107 through 108 Processing sheet with id=AB7, first strand: chain 'C' and resid 69 through 71 removed outlier: 3.609A pdb=" N ILE C 71 " --> pdb=" O THR C 174 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N THR C 174 " --> pdb=" O ILE C 71 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 166 through 169 removed outlier: 7.539A pdb=" N TYR C 75 " --> pdb=" O LYS C 201 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS C 201 " --> pdb=" O TYR C 75 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N ILE C 77 " --> pdb=" O TYR C 199 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N TYR C 199 " --> pdb=" O ILE C 77 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N LEU C 79 " --> pdb=" O ILE C 197 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ILE C 197 " --> pdb=" O LEU C 79 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N VAL C 81 " --> pdb=" O ILE C 195 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ILE C 197 " --> pdb=" O VAL C 210 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN C 208 " --> pdb=" O TYR C 199 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 96 through 97 removed outlier: 3.539A pdb=" N VAL C 96 " --> pdb=" O ILE C 88 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N PHE C 126 " --> pdb=" O ILE C 142 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE C 142 " --> pdb=" O PHE C 126 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP C 140 " --> pdb=" O ARG C 128 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N VAL C 130 " --> pdb=" O MET C 138 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N MET C 138 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 217 through 219 removed outlier: 3.579A pdb=" N LYS C 267 " --> pdb=" O ILE C 274 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N SER C 273 " --> pdb=" O LYS C 244 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N VAL C 237 " --> pdb=" O ILE C 245 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE C 238 " --> pdb=" O SER C 222 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER C 222 " --> pdb=" O ILE C 238 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 217 through 219 removed outlier: 3.579A pdb=" N LYS C 267 " --> pdb=" O ILE C 274 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N SER C 273 " --> pdb=" O LYS C 244 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N VAL C 237 " --> pdb=" O ILE C 245 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 375 through 380 removed outlier: 6.909A pdb=" N ARG C 376 " --> pdb=" O PHE C 387 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N PHE C 387 " --> pdb=" O ARG C 376 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N LYS C 378 " --> pdb=" O VAL C 385 " (cutoff:3.500A) 583 hydrogen bonds defined for protein. 1641 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 33 hydrogen bonds 66 hydrogen bond angles 0 basepair planarities 14 basepair parallelities 26 stacking parallelities Total time for adding SS restraints: 6.74 Time building geometry restraints manager: 4.06 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 2249 1.32 - 1.44: 4117 1.44 - 1.56: 7986 1.56 - 1.69: 76 1.69 - 1.81: 108 Bond restraints: 14536 Sorted by residual: bond pdb=" C PRO A 594 " pdb=" O PRO A 594 " ideal model delta sigma weight residual 1.235 1.193 0.042 1.30e-02 5.92e+03 1.05e+01 bond pdb=" C PRO A 593 " pdb=" O PRO A 593 " ideal model delta sigma weight residual 1.240 1.204 0.036 1.12e-02 7.97e+03 1.04e+01 bond pdb=" C PRO A 592 " pdb=" O PRO A 592 " ideal model delta sigma weight residual 1.240 1.206 0.034 1.12e-02 7.97e+03 9.18e+00 bond pdb=" C5 TTP A1102 " pdb=" C6 TTP A1102 " ideal model delta sigma weight residual 1.390 1.340 0.050 2.00e-02 2.50e+03 6.22e+00 bond pdb=" N LYS A 661 " pdb=" CA LYS A 661 " ideal model delta sigma weight residual 1.459 1.488 -0.029 1.19e-02 7.06e+03 5.80e+00 ... (remaining 14531 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.40: 19767 4.40 - 8.80: 34 8.80 - 13.20: 2 13.20 - 17.60: 0 17.60 - 22.00: 1 Bond angle restraints: 19804 Sorted by residual: angle pdb=" PA TTP A1102 " pdb=" O3A TTP A1102 " pdb=" PB TTP A1102 " ideal model delta sigma weight residual 120.50 142.50 -22.00 3.00e+00 1.11e-01 5.38e+01 angle pdb=" N PRO A 593 " pdb=" CA PRO A 593 " pdb=" C PRO A 593 " ideal model delta sigma weight residual 110.70 119.47 -8.77 1.22e+00 6.72e-01 5.17e+01 angle pdb=" C PRO A 593 " pdb=" CA PRO A 593 " pdb=" CB PRO A 593 " ideal model delta sigma weight residual 110.92 104.60 6.32 1.22e+00 6.72e-01 2.68e+01 angle pdb=" CA PRO A 593 " pdb=" C PRO A 593 " pdb=" N PRO A 594 " ideal model delta sigma weight residual 117.93 123.76 -5.83 1.20e+00 6.94e-01 2.36e+01 angle pdb=" N LYS A 901 " pdb=" CA LYS A 901 " pdb=" C LYS A 901 " ideal model delta sigma weight residual 110.20 103.75 6.45 1.58e+00 4.01e-01 1.67e+01 ... (remaining 19799 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.03: 8459 35.03 - 70.06: 222 70.06 - 105.09: 10 105.09 - 140.12: 2 140.12 - 175.16: 2 Dihedral angle restraints: 8695 sinusoidal: 3822 harmonic: 4873 Sorted by residual: dihedral pdb=" O3B TTP A1102 " pdb=" O3A TTP A1102 " pdb=" PB TTP A1102 " pdb=" PA TTP A1102 " ideal model delta sinusoidal sigma weight residual -180.00 -4.84 -175.16 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" C2 TTP A1102 " pdb=" C1' TTP A1102 " pdb=" N1 TTP A1102 " pdb=" O4' TTP A1102 " ideal model delta sinusoidal sigma weight residual 301.68 150.46 151.22 1 2.00e+01 2.50e-03 4.50e+01 dihedral pdb=" C5' TTP A1102 " pdb=" O5' TTP A1102 " pdb=" PA TTP A1102 " pdb=" O3A TTP A1102 " ideal model delta sinusoidal sigma weight residual 179.97 48.42 131.55 1 2.00e+01 2.50e-03 3.99e+01 ... (remaining 8692 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 1598 0.041 - 0.082: 433 0.082 - 0.123: 144 0.123 - 0.164: 10 0.164 - 0.205: 6 Chirality restraints: 2191 Sorted by residual: chirality pdb=" CA LYS A 661 " pdb=" N LYS A 661 " pdb=" C LYS A 661 " pdb=" CB LYS A 661 " both_signs ideal model delta sigma weight residual False 2.51 2.72 -0.20 2.00e-01 2.50e+01 1.05e+00 chirality pdb=" CG LEU A 341 " pdb=" CB LEU A 341 " pdb=" CD1 LEU A 341 " pdb=" CD2 LEU A 341 " both_signs ideal model delta sigma weight residual False -2.59 -2.78 0.19 2.00e-01 2.50e+01 8.78e-01 chirality pdb=" CA PRO C 107 " pdb=" N PRO C 107 " pdb=" C PRO C 107 " pdb=" CB PRO C 107 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.18 2.00e-01 2.50e+01 8.41e-01 ... (remaining 2188 not shown) Planarity restraints: 2388 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL C 50 " 0.020 2.00e-02 2.50e+03 3.87e-02 1.49e+01 pdb=" C VAL C 50 " -0.067 2.00e-02 2.50e+03 pdb=" O VAL C 50 " 0.025 2.00e-02 2.50e+03 pdb=" N THR C 51 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR B 208 " 0.035 5.00e-02 4.00e+02 5.36e-02 4.60e+00 pdb=" N PRO B 209 " -0.093 5.00e-02 4.00e+02 pdb=" CA PRO B 209 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO B 209 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 737 " -0.035 5.00e-02 4.00e+02 5.35e-02 4.58e+00 pdb=" N PRO A 738 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO A 738 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 738 " -0.030 5.00e-02 4.00e+02 ... (remaining 2385 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 202 2.66 - 3.22: 12611 3.22 - 3.78: 20566 3.78 - 4.34: 28730 4.34 - 4.90: 47479 Nonbonded interactions: 109588 Sorted by model distance: nonbonded pdb=" OD2 ASP A 753 " pdb="MG MG A1101 " model vdw 2.100 2.170 nonbonded pdb=" O TYR A 550 " pdb="MG MG A1101 " model vdw 2.101 2.170 nonbonded pdb=" OG SER B 97 " pdb=" O VAL B 102 " model vdw 2.154 3.040 nonbonded pdb="MG MG A1101 " pdb=" O1B TTP A1102 " model vdw 2.170 2.170 nonbonded pdb=" OD1 ASP A 549 " pdb="MG MG A1101 " model vdw 2.199 2.170 ... (remaining 109583 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.090 Construct map_model_manager: 0.020 Extract box with map and model: 0.490 Check model and map are aligned: 0.090 Set scattering table: 0.120 Process input model: 37.960 Find NCS groups from input model: 0.140 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:11.630 Set ADP refinement strategy: 0.010 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 52.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 14536 Z= 0.231 Angle : 0.669 21.996 19804 Z= 0.374 Chirality : 0.042 0.205 2191 Planarity : 0.004 0.054 2388 Dihedral : 15.318 175.155 5553 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.31 % Allowed : 5.02 % Favored : 94.68 % Rotamer: Outliers : 0.13 % Allowed : 0.00 % Favored : 99.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.21), residues: 1634 helix: 1.49 (0.22), residues: 578 sheet: 0.50 (0.28), residues: 376 loop : -1.32 (0.23), residues: 680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 470 HIS 0.006 0.001 HIS A 839 PHE 0.017 0.001 PHE C 22 TYR 0.019 0.001 TYR C 276 ARG 0.006 0.000 ARG A 776 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 375 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 373 time to evaluate : 1.648 Fit side-chains revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7194 (mm-30) cc_final: 0.6943 (mm-30) REVERT: A 223 ARG cc_start: 0.7671 (ttt90) cc_final: 0.7381 (ttt-90) REVERT: A 361 LEU cc_start: 0.8885 (tp) cc_final: 0.8651 (tt) REVERT: A 400 ASP cc_start: 0.7104 (t70) cc_final: 0.6824 (t0) REVERT: A 655 SER cc_start: 0.7757 (m) cc_final: 0.7543 (m) REVERT: A 709 ASN cc_start: 0.7737 (m-40) cc_final: 0.7518 (m-40) REVERT: A 986 LYS cc_start: 0.7718 (mppt) cc_final: 0.7454 (mppt) REVERT: B 210 ILE cc_start: 0.8950 (mm) cc_final: 0.8749 (mt) REVERT: C 36 GLU cc_start: 0.6511 (mt-10) cc_final: 0.6246 (mt-10) REVERT: C 185 GLU cc_start: 0.7353 (tt0) cc_final: 0.7144 (tt0) REVERT: C 347 LYS cc_start: 0.8349 (tptp) cc_final: 0.8081 (tptp) REVERT: C 355 ASP cc_start: 0.7141 (m-30) cc_final: 0.6829 (m-30) REVERT: C 393 ASN cc_start: 0.7493 (m110) cc_final: 0.7052 (m110) REVERT: C 396 ASN cc_start: 0.7854 (m-40) cc_final: 0.7654 (m-40) outliers start: 2 outliers final: 0 residues processed: 375 average time/residue: 1.3666 time to fit residues: 558.6035 Evaluate side-chains 332 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 332 time to evaluate : 1.541 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 139 optimal weight: 7.9990 chunk 125 optimal weight: 0.4980 chunk 69 optimal weight: 1.9990 chunk 42 optimal weight: 0.8980 chunk 84 optimal weight: 3.9990 chunk 66 optimal weight: 0.6980 chunk 129 optimal weight: 0.5980 chunk 50 optimal weight: 2.9990 chunk 78 optimal weight: 0.0670 chunk 96 optimal weight: 0.9980 chunk 149 optimal weight: 1.9990 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 204 ASN A 426 ASN A 801 GLN B 59 ASN C 386 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7527 moved from start: 0.1285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 14536 Z= 0.194 Angle : 0.569 8.467 19804 Z= 0.304 Chirality : 0.043 0.172 2191 Planarity : 0.005 0.080 2388 Dihedral : 14.661 176.324 2232 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 4.94 Ramachandran Plot: Outliers : 0.31 % Allowed : 4.59 % Favored : 95.10 % Rotamer: Outliers : 2.05 % Allowed : 9.04 % Favored : 88.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.21), residues: 1634 helix: 1.47 (0.22), residues: 593 sheet: 0.66 (0.28), residues: 370 loop : -1.16 (0.23), residues: 671 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 470 HIS 0.003 0.001 HIS A 185 PHE 0.020 0.001 PHE A 838 TYR 0.011 0.001 TYR A 681 ARG 0.004 0.000 ARG A 674 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 389 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 358 time to evaluate : 1.488 Fit side-chains revert: symmetry clash REVERT: A 26 ASN cc_start: 0.7910 (p0) cc_final: 0.7704 (p0) REVERT: A 93 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6965 (mm-30) REVERT: A 361 LEU cc_start: 0.8819 (tp) cc_final: 0.8549 (tt) REVERT: A 362 ASN cc_start: 0.8724 (t0) cc_final: 0.8375 (t0) REVERT: A 367 GLU cc_start: 0.7695 (pp20) cc_final: 0.7355 (pp20) REVERT: A 587 LEU cc_start: 0.7918 (OUTLIER) cc_final: 0.7678 (pp) REVERT: A 986 LYS cc_start: 0.7799 (mppt) cc_final: 0.7484 (mppt) REVERT: C 36 GLU cc_start: 0.6507 (mt-10) cc_final: 0.6240 (mt-10) REVERT: C 72 ASP cc_start: 0.5444 (t0) cc_final: 0.5045 (t0) REVERT: C 185 GLU cc_start: 0.7369 (tt0) cc_final: 0.7039 (tt0) REVERT: C 347 LYS cc_start: 0.8283 (tptp) cc_final: 0.8069 (tptp) REVERT: C 355 ASP cc_start: 0.7181 (m-30) cc_final: 0.6810 (m-30) REVERT: C 393 ASN cc_start: 0.7549 (m110) cc_final: 0.7232 (m110) REVERT: C 396 ASN cc_start: 0.7767 (m-40) cc_final: 0.7494 (m-40) outliers start: 31 outliers final: 9 residues processed: 368 average time/residue: 1.3542 time to fit residues: 543.8653 Evaluate side-chains 338 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 328 time to evaluate : 1.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 428 ILE Chi-restraints excluded: chain A residue 587 LEU Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 700 SER Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 94 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 83 optimal weight: 3.9990 chunk 46 optimal weight: 3.9990 chunk 124 optimal weight: 3.9990 chunk 102 optimal weight: 0.7980 chunk 41 optimal weight: 4.9990 chunk 150 optimal weight: 1.9990 chunk 162 optimal weight: 2.9990 chunk 133 optimal weight: 1.9990 chunk 148 optimal weight: 2.9990 chunk 51 optimal weight: 1.9990 chunk 120 optimal weight: 1.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 225 GLN A 825 ASN B 59 ASN C 386 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.1758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.050 14536 Z= 0.438 Angle : 0.661 9.840 19804 Z= 0.350 Chirality : 0.047 0.178 2191 Planarity : 0.006 0.085 2388 Dihedral : 14.851 157.960 2232 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.31 % Allowed : 4.65 % Favored : 95.04 % Rotamer: Outliers : 3.50 % Allowed : 12.87 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.21), residues: 1634 helix: 1.20 (0.22), residues: 598 sheet: 0.38 (0.28), residues: 359 loop : -1.22 (0.23), residues: 677 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP A 470 HIS 0.005 0.001 HIS B 133 PHE 0.024 0.002 PHE A 838 TYR 0.022 0.002 TYR A 660 ARG 0.008 0.001 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 429 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 376 time to evaluate : 1.458 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7261 (mm-30) cc_final: 0.7035 (mm-30) REVERT: A 292 LYS cc_start: 0.8199 (mtmt) cc_final: 0.7864 (mtmt) REVERT: A 310 VAL cc_start: 0.8270 (p) cc_final: 0.8039 (m) REVERT: A 339 GLU cc_start: 0.7326 (pp20) cc_final: 0.6940 (pp20) REVERT: A 341 LEU cc_start: 0.8704 (mt) cc_final: 0.8329 (mt) REVERT: A 361 LEU cc_start: 0.8858 (tp) cc_final: 0.8613 (tt) REVERT: A 362 ASN cc_start: 0.8705 (t0) cc_final: 0.8431 (t0) REVERT: A 367 GLU cc_start: 0.7710 (pp20) cc_final: 0.7374 (pp20) REVERT: A 983 LEU cc_start: 0.7805 (mm) cc_final: 0.7567 (mt) REVERT: A 986 LYS cc_start: 0.7897 (mppt) cc_final: 0.7576 (mppt) REVERT: C 36 GLU cc_start: 0.6598 (mt-10) cc_final: 0.6311 (mt-10) REVERT: C 72 ASP cc_start: 0.5735 (t0) cc_final: 0.5531 (t0) REVERT: C 199 TYR cc_start: 0.7362 (p90) cc_final: 0.6954 (p90) REVERT: C 355 ASP cc_start: 0.7223 (m-30) cc_final: 0.6834 (m-30) REVERT: C 393 ASN cc_start: 0.7612 (m110) cc_final: 0.7245 (m110) REVERT: C 396 ASN cc_start: 0.7779 (m-40) cc_final: 0.7529 (m-40) REVERT: C 402 THR cc_start: 0.7803 (m) cc_final: 0.7494 (p) outliers start: 53 outliers final: 25 residues processed: 392 average time/residue: 1.3118 time to fit residues: 562.7706 Evaluate side-chains 386 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 361 time to evaluate : 1.565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 155 ARG Chi-restraints excluded: chain A residue 180 ILE Chi-restraints excluded: chain A residue 228 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 446 ASP Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 700 SER Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 326 ASN Chi-restraints excluded: chain C residue 379 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 148 optimal weight: 0.7980 chunk 112 optimal weight: 3.9990 chunk 77 optimal weight: 0.5980 chunk 16 optimal weight: 0.5980 chunk 71 optimal weight: 2.9990 chunk 100 optimal weight: 7.9990 chunk 150 optimal weight: 0.9980 chunk 159 optimal weight: 2.9990 chunk 78 optimal weight: 0.9980 chunk 142 optimal weight: 0.0010 chunk 42 optimal weight: 1.9990 overall best weight: 0.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 26 ASN A 225 GLN A 413 ASN A 448 ASN A 467 GLN A 643 GLN A 825 ASN B 59 ASN C 386 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7556 moved from start: 0.1888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 14536 Z= 0.198 Angle : 0.556 8.866 19804 Z= 0.296 Chirality : 0.042 0.174 2191 Planarity : 0.005 0.075 2388 Dihedral : 14.368 139.796 2232 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.71 % Favored : 95.10 % Rotamer: Outliers : 2.97 % Allowed : 15.58 % Favored : 81.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.24 (0.21), residues: 1634 helix: 1.39 (0.22), residues: 597 sheet: 0.49 (0.28), residues: 355 loop : -1.14 (0.23), residues: 682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 470 HIS 0.003 0.001 HIS A 839 PHE 0.017 0.001 PHE A 838 TYR 0.012 0.001 TYR A 528 ARG 0.007 0.000 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 404 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 359 time to evaluate : 1.659 Fit side-chains revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6962 (mm-30) REVERT: A 292 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7819 (mtmt) REVERT: A 310 VAL cc_start: 0.8274 (p) cc_final: 0.8022 (m) REVERT: A 339 GLU cc_start: 0.7300 (pp20) cc_final: 0.6751 (pp20) REVERT: A 340 LYS cc_start: 0.7715 (ptmm) cc_final: 0.6962 (ptmm) REVERT: A 341 LEU cc_start: 0.8631 (mt) cc_final: 0.8278 (mt) REVERT: A 361 LEU cc_start: 0.8817 (tp) cc_final: 0.8544 (tt) REVERT: A 362 ASN cc_start: 0.8679 (t0) cc_final: 0.8389 (t0) REVERT: A 367 GLU cc_start: 0.7711 (pp20) cc_final: 0.7384 (pp20) REVERT: A 636 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7521 (ttm170) REVERT: A 639 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7983 (ttmm) REVERT: A 657 GLN cc_start: 0.7956 (pp30) cc_final: 0.7655 (pp30) REVERT: A 712 LEU cc_start: 0.8514 (tt) cc_final: 0.8309 (tp) REVERT: A 800 MET cc_start: 0.8737 (mmt) cc_final: 0.8454 (mmt) REVERT: A 983 LEU cc_start: 0.7759 (mm) cc_final: 0.7527 (mt) REVERT: A 986 LYS cc_start: 0.7891 (mppt) cc_final: 0.7564 (mppt) REVERT: C 36 GLU cc_start: 0.6528 (mt-10) cc_final: 0.6253 (mt-10) REVERT: C 177 ASP cc_start: 0.7474 (p0) cc_final: 0.7207 (p0) REVERT: C 234 ILE cc_start: 0.7978 (OUTLIER) cc_final: 0.7598 (pp) REVERT: C 292 ARG cc_start: 0.6533 (tpm170) cc_final: 0.6271 (tpm170) REVERT: C 306 LYS cc_start: 0.7934 (ptmt) cc_final: 0.7632 (ttmt) REVERT: C 355 ASP cc_start: 0.7166 (m-30) cc_final: 0.6756 (m-30) REVERT: C 402 THR cc_start: 0.7730 (m) cc_final: 0.7396 (p) outliers start: 45 outliers final: 22 residues processed: 377 average time/residue: 1.3374 time to fit residues: 550.8223 Evaluate side-chains 364 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 339 time to evaluate : 1.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 GLU Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 26 ASN Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 207 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 576 ASN Chi-restraints excluded: chain A residue 589 GLN Chi-restraints excluded: chain A residue 636 ARG Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 34 LEU Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 320 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 132 optimal weight: 0.6980 chunk 90 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 118 optimal weight: 0.9980 chunk 65 optimal weight: 2.9990 chunk 136 optimal weight: 0.6980 chunk 110 optimal weight: 6.9990 chunk 0 optimal weight: 1.9990 chunk 81 optimal weight: 3.9990 chunk 143 optimal weight: 0.9980 chunk 40 optimal weight: 2.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 48 GLN A 413 ASN ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 393 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7587 moved from start: 0.1989 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 14536 Z= 0.289 Angle : 0.594 9.657 19804 Z= 0.312 Chirality : 0.044 0.177 2191 Planarity : 0.005 0.058 2388 Dihedral : 14.380 138.916 2232 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.65 % Favored : 95.17 % Rotamer: Outliers : 3.10 % Allowed : 17.29 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.21), residues: 1634 helix: 1.36 (0.22), residues: 598 sheet: 0.38 (0.28), residues: 357 loop : -1.17 (0.23), residues: 679 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 470 HIS 0.003 0.001 HIS A 170 PHE 0.019 0.002 PHE A 838 TYR 0.015 0.001 TYR A 528 ARG 0.004 0.000 ARG A 407 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 394 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 347 time to evaluate : 1.655 Fit side-chains revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7210 (mm-30) cc_final: 0.6977 (mm-30) REVERT: A 225 GLN cc_start: 0.7928 (OUTLIER) cc_final: 0.7468 (mt0) REVERT: A 292 LYS cc_start: 0.8170 (mtmt) cc_final: 0.7872 (mtmt) REVERT: A 310 VAL cc_start: 0.8273 (p) cc_final: 0.8033 (m) REVERT: A 339 GLU cc_start: 0.7301 (pp20) cc_final: 0.6748 (pp20) REVERT: A 340 LYS cc_start: 0.7766 (ptmm) cc_final: 0.6995 (ptmm) REVERT: A 341 LEU cc_start: 0.8649 (mt) cc_final: 0.8248 (mt) REVERT: A 361 LEU cc_start: 0.8837 (tp) cc_final: 0.8574 (tt) REVERT: A 362 ASN cc_start: 0.8680 (t0) cc_final: 0.8423 (t0) REVERT: A 367 GLU cc_start: 0.7713 (pp20) cc_final: 0.7381 (pp20) REVERT: A 495 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7261 (mm-30) REVERT: A 509 LEU cc_start: 0.8131 (OUTLIER) cc_final: 0.7883 (mp) REVERT: A 639 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7986 (ttmm) REVERT: A 693 ARG cc_start: 0.7262 (mmm-85) cc_final: 0.6896 (mmm-85) REVERT: A 695 ILE cc_start: 0.8352 (tp) cc_final: 0.8058 (tt) REVERT: A 983 LEU cc_start: 0.7783 (mm) cc_final: 0.7565 (mt) REVERT: A 986 LYS cc_start: 0.7918 (mppt) cc_final: 0.7546 (mppt) REVERT: C 36 GLU cc_start: 0.6562 (mt-10) cc_final: 0.6285 (mt-10) REVERT: C 72 ASP cc_start: 0.5793 (t0) cc_final: 0.5523 (t70) REVERT: C 177 ASP cc_start: 0.7524 (p0) cc_final: 0.7288 (p0) REVERT: C 185 GLU cc_start: 0.7385 (tt0) cc_final: 0.7180 (tt0) REVERT: C 197 ILE cc_start: 0.8147 (OUTLIER) cc_final: 0.7933 (mt) REVERT: C 234 ILE cc_start: 0.8015 (OUTLIER) cc_final: 0.7649 (pp) REVERT: C 268 LYS cc_start: 0.7869 (tmmt) cc_final: 0.7632 (tmmt) REVERT: C 355 ASP cc_start: 0.7146 (m-30) cc_final: 0.6758 (m-30) REVERT: C 402 THR cc_start: 0.7776 (m) cc_final: 0.7439 (p) outliers start: 47 outliers final: 29 residues processed: 364 average time/residue: 1.3273 time to fit residues: 529.3392 Evaluate side-chains 386 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 352 time to evaluate : 1.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 GLU Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 26 ASN Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 155 ARG Chi-restraints excluded: chain A residue 207 MET Chi-restraints excluded: chain A residue 225 GLN Chi-restraints excluded: chain A residue 228 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 589 GLN Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 326 ASN Chi-restraints excluded: chain C residue 389 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 53 optimal weight: 0.9990 chunk 143 optimal weight: 2.9990 chunk 31 optimal weight: 2.9990 chunk 93 optimal weight: 0.5980 chunk 39 optimal weight: 2.9990 chunk 159 optimal weight: 0.8980 chunk 132 optimal weight: 2.9990 chunk 73 optimal weight: 3.9990 chunk 13 optimal weight: 3.9990 chunk 52 optimal weight: 0.9980 chunk 83 optimal weight: 3.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 26 ASN A 225 GLN ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 386 ASN C 393 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7603 moved from start: 0.2138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 14536 Z= 0.334 Angle : 0.614 10.642 19804 Z= 0.324 Chirality : 0.045 0.171 2191 Planarity : 0.005 0.050 2388 Dihedral : 14.365 138.030 2232 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.18 % Allowed : 5.02 % Favored : 94.80 % Rotamer: Outliers : 4.09 % Allowed : 16.96 % Favored : 78.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.05 (0.21), residues: 1634 helix: 1.28 (0.22), residues: 596 sheet: 0.38 (0.28), residues: 350 loop : -1.27 (0.22), residues: 688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 470 HIS 0.003 0.001 HIS B 133 PHE 0.023 0.002 PHE A 838 TYR 0.027 0.002 TYR C 199 ARG 0.007 0.000 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 417 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 355 time to evaluate : 1.942 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7255 (mm-30) cc_final: 0.7027 (mm-30) REVERT: A 292 LYS cc_start: 0.8182 (mtmt) cc_final: 0.7874 (mtmt) REVERT: A 310 VAL cc_start: 0.8282 (p) cc_final: 0.8042 (m) REVERT: A 339 GLU cc_start: 0.7274 (pp20) cc_final: 0.6711 (pp20) REVERT: A 340 LYS cc_start: 0.7797 (ptmm) cc_final: 0.7004 (ptmm) REVERT: A 341 LEU cc_start: 0.8657 (mt) cc_final: 0.8200 (mt) REVERT: A 361 LEU cc_start: 0.8852 (tp) cc_final: 0.8591 (tt) REVERT: A 362 ASN cc_start: 0.8683 (t0) cc_final: 0.8448 (t0) REVERT: A 367 GLU cc_start: 0.7715 (pp20) cc_final: 0.7383 (pp20) REVERT: A 426 ASN cc_start: 0.8494 (m110) cc_final: 0.8283 (m110) REVERT: A 509 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7898 (mp) REVERT: A 639 LYS cc_start: 0.8320 (OUTLIER) cc_final: 0.7978 (ttmm) REVERT: A 657 GLN cc_start: 0.7972 (pp30) cc_final: 0.7647 (pp30) REVERT: A 695 ILE cc_start: 0.8352 (tp) cc_final: 0.8061 (tt) REVERT: A 983 LEU cc_start: 0.7802 (mm) cc_final: 0.7583 (mt) REVERT: A 986 LYS cc_start: 0.7906 (mppt) cc_final: 0.7544 (mppt) REVERT: C 36 GLU cc_start: 0.6565 (mt-10) cc_final: 0.6289 (mt-10) REVERT: C 72 ASP cc_start: 0.5902 (t0) cc_final: 0.5675 (t70) REVERT: C 177 ASP cc_start: 0.7542 (p0) cc_final: 0.7294 (p0) REVERT: C 197 ILE cc_start: 0.8178 (OUTLIER) cc_final: 0.7956 (mt) REVERT: C 234 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7680 (pp) REVERT: C 268 LYS cc_start: 0.7909 (tmmt) cc_final: 0.7643 (tmmt) REVERT: C 322 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7564 (tttt) REVERT: C 355 ASP cc_start: 0.7155 (m-30) cc_final: 0.6778 (m-30) REVERT: C 402 THR cc_start: 0.7775 (m) cc_final: 0.7441 (p) outliers start: 62 outliers final: 37 residues processed: 380 average time/residue: 1.3114 time to fit residues: 546.4025 Evaluate side-chains 392 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 350 time to evaluate : 1.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 26 ASN Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 155 ARG Chi-restraints excluded: chain A residue 207 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 418 VAL Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 589 GLN Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 712 LEU Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 322 LYS Chi-restraints excluded: chain C residue 326 ASN Chi-restraints excluded: chain C residue 389 ILE Chi-restraints excluded: chain C residue 403 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 153 optimal weight: 0.7980 chunk 17 optimal weight: 0.7980 chunk 90 optimal weight: 1.9990 chunk 116 optimal weight: 2.9990 chunk 134 optimal weight: 0.9990 chunk 89 optimal weight: 1.9990 chunk 159 optimal weight: 1.9990 chunk 99 optimal weight: 0.6980 chunk 96 optimal weight: 0.6980 chunk 73 optimal weight: 1.9990 chunk 98 optimal weight: 2.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 643 GLN ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN B 214 GLN C 386 ASN C 393 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7578 moved from start: 0.2200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 14536 Z= 0.235 Angle : 0.594 10.755 19804 Z= 0.312 Chirality : 0.043 0.173 2191 Planarity : 0.005 0.047 2388 Dihedral : 14.218 138.509 2232 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.53 % Favored : 95.23 % Rotamer: Outliers : 3.70 % Allowed : 18.55 % Favored : 77.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.15 (0.21), residues: 1634 helix: 1.31 (0.22), residues: 598 sheet: 0.46 (0.29), residues: 350 loop : -1.18 (0.23), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 470 HIS 0.004 0.001 HIS A 839 PHE 0.039 0.002 PHE C 410 TYR 0.013 0.001 TYR A 528 ARG 0.005 0.000 ARG A 25 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 347 time to evaluate : 1.691 Fit side-chains REVERT: A 93 GLU cc_start: 0.7249 (mm-30) cc_final: 0.7024 (mm-30) REVERT: A 225 GLN cc_start: 0.7923 (OUTLIER) cc_final: 0.7426 (mt0) REVERT: A 292 LYS cc_start: 0.8167 (mtmt) cc_final: 0.7853 (mtmt) REVERT: A 310 VAL cc_start: 0.8288 (p) cc_final: 0.8037 (m) REVERT: A 339 GLU cc_start: 0.7261 (pp20) cc_final: 0.6697 (pp20) REVERT: A 340 LYS cc_start: 0.7760 (ptmm) cc_final: 0.6930 (ptmm) REVERT: A 341 LEU cc_start: 0.8632 (mt) cc_final: 0.8208 (mt) REVERT: A 361 LEU cc_start: 0.8828 (tp) cc_final: 0.8550 (tt) REVERT: A 362 ASN cc_start: 0.8655 (t0) cc_final: 0.8434 (t0) REVERT: A 367 GLU cc_start: 0.7702 (pp20) cc_final: 0.7399 (pp20) REVERT: A 636 ARG cc_start: 0.8130 (OUTLIER) cc_final: 0.7517 (ttm170) REVERT: A 639 LYS cc_start: 0.8326 (OUTLIER) cc_final: 0.7958 (ttmm) REVERT: A 657 GLN cc_start: 0.7916 (pp30) cc_final: 0.7665 (pp30) REVERT: A 693 ARG cc_start: 0.7273 (mmm-85) cc_final: 0.6969 (mmm-85) REVERT: A 695 ILE cc_start: 0.8352 (tp) cc_final: 0.8061 (tt) REVERT: A 983 LEU cc_start: 0.7800 (mm) cc_final: 0.7579 (mt) REVERT: A 986 LYS cc_start: 0.7895 (mppt) cc_final: 0.7553 (mppt) REVERT: C 36 GLU cc_start: 0.6551 (mt-10) cc_final: 0.6275 (mt-10) REVERT: C 177 ASP cc_start: 0.7509 (p0) cc_final: 0.7251 (p0) REVERT: C 197 ILE cc_start: 0.8198 (OUTLIER) cc_final: 0.7989 (mt) REVERT: C 234 ILE cc_start: 0.7987 (OUTLIER) cc_final: 0.7622 (pp) REVERT: C 268 LYS cc_start: 0.7821 (tmmt) cc_final: 0.7549 (tmmt) REVERT: C 355 ASP cc_start: 0.7144 (m-30) cc_final: 0.6763 (m-30) REVERT: C 402 THR cc_start: 0.7733 (m) cc_final: 0.7378 (p) outliers start: 56 outliers final: 36 residues processed: 368 average time/residue: 1.2897 time to fit residues: 520.3330 Evaluate side-chains 386 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 345 time to evaluate : 1.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 100 GLN Chi-restraints excluded: chain A residue 155 ARG Chi-restraints excluded: chain A residue 207 MET Chi-restraints excluded: chain A residue 225 GLN Chi-restraints excluded: chain A residue 228 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 418 VAL Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 589 GLN Chi-restraints excluded: chain A residue 636 ARG Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain A residue 701 VAL Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 34 LEU Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 197 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 320 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 63 optimal weight: 0.9990 chunk 94 optimal weight: 2.9990 chunk 47 optimal weight: 1.9990 chunk 31 optimal weight: 0.9990 chunk 30 optimal weight: 1.9990 chunk 101 optimal weight: 0.7980 chunk 108 optimal weight: 3.9990 chunk 78 optimal weight: 0.8980 chunk 14 optimal weight: 2.9990 chunk 125 optimal weight: 0.4980 chunk 144 optimal weight: 0.0870 overall best weight: 0.6560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 467 GLN ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 146 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7561 moved from start: 0.2280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 14536 Z= 0.210 Angle : 0.584 11.364 19804 Z= 0.306 Chirality : 0.043 0.173 2191 Planarity : 0.004 0.047 2388 Dihedral : 14.115 138.485 2232 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 5.34 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.41 % Favored : 95.35 % Rotamer: Outliers : 3.30 % Allowed : 18.81 % Favored : 77.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.21), residues: 1634 helix: 1.37 (0.22), residues: 593 sheet: 0.50 (0.29), residues: 347 loop : -1.11 (0.23), residues: 694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 470 HIS 0.004 0.001 HIS A 839 PHE 0.033 0.001 PHE C 410 TYR 0.017 0.001 TYR C 199 ARG 0.004 0.000 ARG A 25 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 396 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 346 time to evaluate : 1.626 Fit side-chains REVERT: A 93 GLU cc_start: 0.7243 (mm-30) cc_final: 0.7007 (mm-30) REVERT: A 175 PHE cc_start: 0.7860 (OUTLIER) cc_final: 0.7417 (t80) REVERT: A 225 GLN cc_start: 0.7905 (OUTLIER) cc_final: 0.7430 (mt0) REVERT: A 292 LYS cc_start: 0.8205 (mtmt) cc_final: 0.7895 (mtmt) REVERT: A 310 VAL cc_start: 0.8298 (p) cc_final: 0.8035 (m) REVERT: A 339 GLU cc_start: 0.7243 (pp20) cc_final: 0.6623 (pp20) REVERT: A 341 LEU cc_start: 0.8566 (mt) cc_final: 0.8208 (mt) REVERT: A 361 LEU cc_start: 0.8823 (tp) cc_final: 0.8534 (tt) REVERT: A 362 ASN cc_start: 0.8662 (t0) cc_final: 0.8438 (t0) REVERT: A 367 GLU cc_start: 0.7705 (pp20) cc_final: 0.7405 (pp20) REVERT: A 636 ARG cc_start: 0.8124 (OUTLIER) cc_final: 0.7520 (ttm170) REVERT: A 639 LYS cc_start: 0.8318 (OUTLIER) cc_final: 0.7973 (ttmm) REVERT: A 695 ILE cc_start: 0.8350 (tp) cc_final: 0.8062 (tt) REVERT: A 792 GLU cc_start: 0.7467 (mm-30) cc_final: 0.7236 (mp0) REVERT: A 809 MET cc_start: 0.7750 (OUTLIER) cc_final: 0.7542 (mmt) REVERT: A 983 LEU cc_start: 0.7788 (mm) cc_final: 0.7568 (mt) REVERT: A 986 LYS cc_start: 0.7911 (mppt) cc_final: 0.7566 (mppt) REVERT: C 36 GLU cc_start: 0.6547 (mt-10) cc_final: 0.6268 (mt-10) REVERT: C 177 ASP cc_start: 0.7546 (p0) cc_final: 0.7300 (p0) REVERT: C 234 ILE cc_start: 0.7999 (OUTLIER) cc_final: 0.7633 (pp) REVERT: C 268 LYS cc_start: 0.7801 (tmmt) cc_final: 0.7529 (tmmt) REVERT: C 292 ARG cc_start: 0.6722 (tpm170) cc_final: 0.6496 (tpm170) REVERT: C 355 ASP cc_start: 0.7136 (m-30) cc_final: 0.6742 (m-30) REVERT: C 402 THR cc_start: 0.7707 (m) cc_final: 0.7350 (p) outliers start: 50 outliers final: 33 residues processed: 367 average time/residue: 1.3805 time to fit residues: 555.1703 Evaluate side-chains 366 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 327 time to evaluate : 1.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 100 GLN Chi-restraints excluded: chain A residue 175 PHE Chi-restraints excluded: chain A residue 207 MET Chi-restraints excluded: chain A residue 225 GLN Chi-restraints excluded: chain A residue 228 MET Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 418 VAL Chi-restraints excluded: chain A residue 423 THR Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 589 GLN Chi-restraints excluded: chain A residue 636 ARG Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 671 MET Chi-restraints excluded: chain A residue 701 VAL Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 809 MET Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 94 SER Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 34 LEU Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 403 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 152 optimal weight: 0.0770 chunk 139 optimal weight: 0.8980 chunk 148 optimal weight: 0.8980 chunk 89 optimal weight: 2.9990 chunk 64 optimal weight: 0.0000 chunk 116 optimal weight: 2.9990 chunk 45 optimal weight: 2.9990 chunk 133 optimal weight: 0.6980 chunk 140 optimal weight: 2.9990 chunk 147 optimal weight: 2.9990 chunk 97 optimal weight: 1.9990 overall best weight: 0.5142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 94 ASN C 391 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7543 moved from start: 0.2349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 14536 Z= 0.185 Angle : 0.577 10.264 19804 Z= 0.301 Chirality : 0.042 0.193 2191 Planarity : 0.004 0.047 2388 Dihedral : 13.985 138.522 2232 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.35 % Favored : 95.41 % Rotamer: Outliers : 2.84 % Allowed : 19.67 % Favored : 77.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.21), residues: 1634 helix: 1.46 (0.22), residues: 592 sheet: 0.53 (0.29), residues: 347 loop : -1.08 (0.23), residues: 695 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 470 HIS 0.004 0.001 HIS A 839 PHE 0.031 0.001 PHE C 410 TYR 0.013 0.001 TYR C 165 ARG 0.004 0.000 ARG A 223 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 333 time to evaluate : 1.504 Fit side-chains REVERT: A 93 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6968 (mm-30) REVERT: A 105 ASP cc_start: 0.7413 (p0) cc_final: 0.7172 (p0) REVERT: A 175 PHE cc_start: 0.7839 (OUTLIER) cc_final: 0.7366 (t80) REVERT: A 292 LYS cc_start: 0.8198 (mtmt) cc_final: 0.7880 (mtmt) REVERT: A 310 VAL cc_start: 0.8311 (p) cc_final: 0.8038 (m) REVERT: A 339 GLU cc_start: 0.7215 (pp20) cc_final: 0.6679 (pp20) REVERT: A 341 LEU cc_start: 0.8528 (mt) cc_final: 0.8198 (mt) REVERT: A 361 LEU cc_start: 0.8826 (tp) cc_final: 0.8564 (tt) REVERT: A 362 ASN cc_start: 0.8668 (t0) cc_final: 0.8439 (t0) REVERT: A 367 GLU cc_start: 0.7701 (pp20) cc_final: 0.7393 (pp20) REVERT: A 636 ARG cc_start: 0.8111 (OUTLIER) cc_final: 0.7535 (ttm170) REVERT: A 639 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7983 (ttmm) REVERT: A 695 ILE cc_start: 0.8358 (tp) cc_final: 0.8069 (tt) REVERT: A 713 ARG cc_start: 0.6399 (ttp80) cc_final: 0.6189 (ttp80) REVERT: A 979 ILE cc_start: 0.8095 (OUTLIER) cc_final: 0.7839 (mp) REVERT: A 983 LEU cc_start: 0.7783 (mm) cc_final: 0.7568 (mt) REVERT: C 36 GLU cc_start: 0.6534 (mt-10) cc_final: 0.6255 (mt-10) REVERT: C 177 ASP cc_start: 0.7515 (p0) cc_final: 0.7271 (p0) REVERT: C 234 ILE cc_start: 0.7966 (OUTLIER) cc_final: 0.7605 (pp) REVERT: C 268 LYS cc_start: 0.7800 (tmmt) cc_final: 0.7525 (tmmt) REVERT: C 292 ARG cc_start: 0.6719 (tpm170) cc_final: 0.6508 (tpm170) REVERT: C 355 ASP cc_start: 0.7133 (m-30) cc_final: 0.6738 (m-30) REVERT: C 358 ARG cc_start: 0.7982 (tmm-80) cc_final: 0.7527 (tmm160) outliers start: 43 outliers final: 29 residues processed: 352 average time/residue: 1.3327 time to fit residues: 513.4178 Evaluate side-chains 363 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 329 time to evaluate : 1.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 GLU Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 175 PHE Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 418 VAL Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 636 ARG Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 700 SER Chi-restraints excluded: chain A residue 701 VAL Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 724 MET Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 979 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain B residue 210 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 44 LYS Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 237 VAL Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 376 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 156 optimal weight: 0.9980 chunk 95 optimal weight: 0.2980 chunk 74 optimal weight: 0.1980 chunk 108 optimal weight: 4.9990 chunk 164 optimal weight: 1.9990 chunk 151 optimal weight: 0.9980 chunk 130 optimal weight: 0.0000 chunk 13 optimal weight: 4.9990 chunk 101 optimal weight: 3.9990 chunk 80 optimal weight: 0.8980 chunk 103 optimal weight: 1.9990 overall best weight: 0.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 94 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7538 moved from start: 0.2438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 14536 Z= 0.183 Angle : 0.583 10.292 19804 Z= 0.305 Chirality : 0.042 0.189 2191 Planarity : 0.004 0.047 2388 Dihedral : 13.940 138.378 2232 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.53 % Favored : 95.23 % Rotamer: Outliers : 2.51 % Allowed : 20.86 % Favored : 76.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.21), residues: 1634 helix: 1.45 (0.22), residues: 594 sheet: 0.59 (0.29), residues: 341 loop : -1.07 (0.23), residues: 699 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 470 HIS 0.003 0.001 HIS A 839 PHE 0.033 0.001 PHE C 212 TYR 0.013 0.001 TYR C 165 ARG 0.005 0.000 ARG A 407 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3268 Ramachandran restraints generated. 1634 Oldfield, 0 Emsley, 1634 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 369 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 331 time to evaluate : 1.617 Fit side-chains revert: symmetry clash REVERT: A 93 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6960 (mm-30) REVERT: A 105 ASP cc_start: 0.7408 (p0) cc_final: 0.7156 (p0) REVERT: A 225 GLN cc_start: 0.7880 (OUTLIER) cc_final: 0.7408 (mt0) REVERT: A 292 LYS cc_start: 0.8196 (mtmt) cc_final: 0.7880 (mtmt) REVERT: A 310 VAL cc_start: 0.8315 (p) cc_final: 0.8042 (m) REVERT: A 339 GLU cc_start: 0.7209 (pp20) cc_final: 0.6680 (pp20) REVERT: A 341 LEU cc_start: 0.8510 (mt) cc_final: 0.8200 (mt) REVERT: A 361 LEU cc_start: 0.8820 (tp) cc_final: 0.8612 (tt) REVERT: A 362 ASN cc_start: 0.8670 (t0) cc_final: 0.8437 (t0) REVERT: A 367 GLU cc_start: 0.7704 (pp20) cc_final: 0.7399 (pp20) REVERT: A 636 ARG cc_start: 0.8103 (OUTLIER) cc_final: 0.7550 (ttm170) REVERT: A 639 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.8049 (ttpp) REVERT: A 695 ILE cc_start: 0.8367 (tp) cc_final: 0.8073 (tt) REVERT: A 713 ARG cc_start: 0.6413 (ttp80) cc_final: 0.6190 (ttp80) REVERT: A 845 THR cc_start: 0.8132 (t) cc_final: 0.7807 (p) REVERT: A 979 ILE cc_start: 0.8089 (OUTLIER) cc_final: 0.7836 (mp) REVERT: A 983 LEU cc_start: 0.7782 (mm) cc_final: 0.7554 (mt) REVERT: C 177 ASP cc_start: 0.7501 (p0) cc_final: 0.7258 (p0) REVERT: C 234 ILE cc_start: 0.7965 (OUTLIER) cc_final: 0.7615 (pp) REVERT: C 268 LYS cc_start: 0.7809 (tmmt) cc_final: 0.7538 (tmmt) REVERT: C 292 ARG cc_start: 0.6715 (tpm170) cc_final: 0.6511 (tpm170) REVERT: C 355 ASP cc_start: 0.7126 (m-30) cc_final: 0.6737 (m-30) outliers start: 38 outliers final: 31 residues processed: 349 average time/residue: 1.3706 time to fit residues: 526.9661 Evaluate side-chains 361 residues out of total 1519 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 325 time to evaluate : 2.383 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 GLU Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 82 LYS Chi-restraints excluded: chain A residue 155 ARG Chi-restraints excluded: chain A residue 225 GLN Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 418 VAL Chi-restraints excluded: chain A residue 529 GLU Chi-restraints excluded: chain A residue 636 ARG Chi-restraints excluded: chain A residue 639 LYS Chi-restraints excluded: chain A residue 700 SER Chi-restraints excluded: chain A residue 701 VAL Chi-restraints excluded: chain A residue 717 THR Chi-restraints excluded: chain A residue 724 MET Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain A residue 934 CYS Chi-restraints excluded: chain A residue 967 PHE Chi-restraints excluded: chain A residue 979 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 155 LEU Chi-restraints excluded: chain B residue 169 LYS Chi-restraints excluded: chain B residue 177 ILE Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 44 LYS Chi-restraints excluded: chain C residue 86 VAL Chi-restraints excluded: chain C residue 94 ASN Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 237 VAL Chi-restraints excluded: chain C residue 273 SER Chi-restraints excluded: chain C residue 320 THR Chi-restraints excluded: chain C residue 376 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 139 optimal weight: 3.9990 chunk 40 optimal weight: 0.9980 chunk 120 optimal weight: 0.6980 chunk 19 optimal weight: 0.2980 chunk 36 optimal weight: 3.9990 chunk 131 optimal weight: 0.5980 chunk 54 optimal weight: 0.7980 chunk 134 optimal weight: 0.4980 chunk 16 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 115 optimal weight: 0.0170 overall best weight: 0.4218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 825 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 59 ASN C 94 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3828 r_free = 0.3828 target = 0.138020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3567 r_free = 0.3567 target = 0.118069 restraints weight = 20459.074| |-----------------------------------------------------------------------------| r_work (start): 0.3564 rms_B_bonded: 2.03 r_work: 0.3455 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3312 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3312 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.2504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 14536 Z= 0.175 Angle : 0.573 9.131 19804 Z= 0.301 Chirality : 0.042 0.188 2191 Planarity : 0.004 0.046 2388 Dihedral : 13.873 138.141 2232 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.35 % Favored : 95.41 % Rotamer: Outliers : 2.64 % Allowed : 20.66 % Favored : 76.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.33 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.21), residues: 1634 helix: 1.51 (0.22), residues: 594 sheet: 0.57 (0.29), residues: 343 loop : -1.06 (0.23), residues: 697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 470 HIS 0.004 0.001 HIS A 839 PHE 0.033 0.001 PHE C 410 TYR 0.017 0.001 TYR C 158 ARG 0.005 0.000 ARG A 407 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7700.05 seconds wall clock time: 138 minutes 8.40 seconds (8288.40 seconds total)