Starting phenix.real_space_refine on Tue Jun 17 12:07:12 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.cif Found real_map, /net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.55 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.map" model { file = "/net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7r5v_14341/06_2025/7r5v_14341.cif" } resolution = 4.55 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= 0.005 sd= 0.040 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 1691 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: 5 Type Number sf(0) Gaussians P 63 5.49 5 S 92 5.16 5 C 11668 2.51 5 N 3126 2.21 5 O 3558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 64 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 18507 Number of models: 1 Model: "" Number of chains: 13 Chain: "H" Number of atoms: 1013 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1013 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'TRANS': 123} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 2686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 328, 2686 Classifications: {'peptide': 328} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 13, 'TRANS': 314} Chain breaks: 6 Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 46 Unresolved non-hydrogen dihedrals: 38 Planarities with less than four sites: {'TYR:plan': 1, 'ARG:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "J" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 658 Classifications: {'DNA': 32} Link IDs: {'rna3p': 31} Chain: "K" Number of atoms: 1026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1026 Classifications: {'peptide': 126} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 125} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 2} Unresolved non-hydrogen planarities: 10 Chain: "L" Number of atoms: 2397 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2397 Classifications: {'peptide': 297} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 284} Chain breaks: 2 Chain: "M" Number of atoms: 1325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1325 Classifications: {'peptide': 172} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 164} Chain: "N" Number of atoms: 2452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2452 Classifications: {'peptide': 297} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 13, 'TRANS': 283} Chain breaks: 3 Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "O" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1642 Classifications: {'peptide': 210} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 8, 'TRANS': 201} Chain breaks: 2 Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 29 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 5, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 36 Chain: "P" Number of atoms: 1732 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1732 Classifications: {'peptide': 219} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 7, 'TRANS': 211} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 35 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "Q" Number of atoms: 1506 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1506 Classifications: {'peptide': 189} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 182} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "U" Number of atoms: 1346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1346 Classifications: {'peptide': 165} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 4, 'TRANS': 160} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "i" Number of atoms: 632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 632 Classifications: {'DNA': 31} Link IDs: {'rna3p': 30} Chain: "R" Number of atoms: 92 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 92 Classifications: {'peptide': 11} Link IDs: {'TRANS': 10} Time building chain proxies: 10.66, per 1000 atoms: 0.58 Number of scatterers: 18507 At special positions: 0 Unit cell: (113.847, 177.834, 191.13, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 92 16.00 P 63 15.00 O 3558 8.00 N 3126 7.00 C 11668 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: 4.80 Conformation dependent library (CDL) restraints added in 2.2 seconds 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4170 Finding SS restraints... Secondary structure from input PDB file: 83 helices and 11 sheets defined 63.6% alpha, 12.8% beta 20 base pairs and 58 stacking pairs defined. Time for finding SS restraints: 6.02 Creating SS restraints... Processing helix chain 'H' and resid 40 through 64 Processing helix chain 'H' and resid 79 through 115 Processing helix chain 'H' and resid 125 through 183 removed outlier: 3.635A pdb=" N ASP H 156 " --> pdb=" O GLU H 152 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LYS H 183 " --> pdb=" O LYS H 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 346 through 354 Processing helix chain 'I' and resid 364 through 369 removed outlier: 4.192A pdb=" N ASN I 368 " --> pdb=" O GLY I 364 " (cutoff:3.500A) Processing helix chain 'I' and resid 369 through 380 removed outlier: 3.516A pdb=" N LEU I 373 " --> pdb=" O ASN I 369 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N TYR I 375 " --> pdb=" O LEU I 371 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N CYS I 378 " --> pdb=" O HIS I 374 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ARG I 380 " --> pdb=" O ILE I 376 " (cutoff:3.500A) Processing helix chain 'I' and resid 381 through 404 removed outlier: 3.706A pdb=" N LYS I 404 " --> pdb=" O CYS I 400 " (cutoff:3.500A) Processing helix chain 'I' and resid 412 through 427 removed outlier: 3.559A pdb=" N PHE I 427 " --> pdb=" O ARG I 423 " (cutoff:3.500A) Processing helix chain 'I' and resid 433 through 443 Processing helix chain 'I' and resid 451 through 459 removed outlier: 3.678A pdb=" N GLN I 457 " --> pdb=" O SER I 453 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU I 458 " --> pdb=" O GLN I 454 " (cutoff:3.500A) Processing helix chain 'I' and resid 469 through 474 removed outlier: 3.679A pdb=" N LEU I 473 " --> pdb=" O GLU I 469 " (cutoff:3.500A) Processing helix chain 'I' and resid 474 through 483 Processing helix chain 'I' and resid 486 through 509 Processing helix chain 'I' and resid 530 through 551 Processing helix chain 'I' and resid 554 through 569 removed outlier: 3.512A pdb=" N LEU I 558 " --> pdb=" O ASN I 554 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE I 560 " --> pdb=" O PHE I 556 " (cutoff:3.500A) Processing helix chain 'I' and resid 570 through 576 Processing helix chain 'I' and resid 584 through 593 Processing helix chain 'I' and resid 596 through 617 Processing helix chain 'I' and resid 635 through 651 Processing helix chain 'I' and resid 685 through 687 No H-bonds generated for 'chain 'I' and resid 685 through 687' Processing helix chain 'I' and resid 688 through 698 Processing helix chain 'I' and resid 719 through 726 Processing helix chain 'I' and resid 728 through 738 Processing helix chain 'K' and resid 20 through 43 Processing helix chain 'K' and resid 54 through 77 Processing helix chain 'K' and resid 85 through 150 removed outlier: 3.660A pdb=" N LEU K 89 " --> pdb=" O THR K 85 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N GLU K 105 " --> pdb=" O ARG K 101 " (cutoff:3.500A) removed outlier: 6.020A pdb=" N MET K 106 " --> pdb=" O GLN K 102 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N VAL K 107 " --> pdb=" O ASP K 103 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 38 Processing helix chain 'L' and resid 60 through 68 Processing helix chain 'L' and resid 87 through 103 Processing helix chain 'L' and resid 168 through 173 Processing helix chain 'L' and resid 189 through 205 Processing helix chain 'L' and resid 214 through 228 Processing helix chain 'L' and resid 257 through 268 Processing helix chain 'L' and resid 276 through 296 Processing helix chain 'L' and resid 298 through 302 Processing helix chain 'L' and resid 324 through 326 No H-bonds generated for 'chain 'L' and resid 324 through 326' Processing helix chain 'L' and resid 327 through 344 removed outlier: 3.612A pdb=" N LEU L 338 " --> pdb=" O TYR L 334 " (cutoff:3.500A) Processing helix chain 'M' and resid 24 through 36 Processing helix chain 'M' and resid 74 through 85 removed outlier: 3.923A pdb=" N LEU M 78 " --> pdb=" O SER M 74 " (cutoff:3.500A) Processing helix chain 'M' and resid 86 through 88 No H-bonds generated for 'chain 'M' and resid 86 through 88' Processing helix chain 'M' and resid 89 through 94 Processing helix chain 'M' and resid 113 through 125 removed outlier: 3.969A pdb=" N VAL M 117 " --> pdb=" O HIS M 113 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR M 124 " --> pdb=" O LEU M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 135 through 154 Processing helix chain 'M' and resid 161 through 170 Processing helix chain 'N' and resid 3 through 16 Processing helix chain 'N' and resid 17 through 19 No H-bonds generated for 'chain 'N' and resid 17 through 19' Processing helix chain 'N' and resid 20 through 29 Processing helix chain 'N' and resid 32 through 38 Processing helix chain 'N' and resid 44 through 59 Processing helix chain 'N' and resid 62 through 78 removed outlier: 4.023A pdb=" N ALA N 66 " --> pdb=" O SER N 62 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 116 removed outlier: 4.423A pdb=" N LEU N 116 " --> pdb=" O LEU N 112 " (cutoff:3.500A) Processing helix chain 'N' and resid 171 through 183 removed outlier: 4.186A pdb=" N LEU N 175 " --> pdb=" O ASN N 171 " (cutoff:3.500A) Processing helix chain 'N' and resid 197 through 206 Processing helix chain 'N' and resid 241 through 257 Processing helix chain 'N' and resid 304 through 313 removed outlier: 4.504A pdb=" N ALA N 310 " --> pdb=" O LEU N 306 " (cutoff:3.500A) Proline residue: N 311 - end of helix Processing helix chain 'N' and resid 320 through 325 Processing helix chain 'O' and resid 17 through 27 removed outlier: 3.655A pdb=" N GLN O 27 " --> pdb=" O ARG O 23 " (cutoff:3.500A) Processing helix chain 'O' and resid 90 through 111 Processing helix chain 'O' and resid 161 through 169 Processing helix chain 'O' and resid 172 through 200 Processing helix chain 'O' and resid 201 through 204 removed outlier: 3.740A pdb=" N LEU O 204 " --> pdb=" O PHE O 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 201 through 204' Processing helix chain 'O' and resid 261 through 278 Processing helix chain 'O' and resid 279 through 289 Processing helix chain 'P' and resid 54 through 75 Processing helix chain 'P' and resid 147 through 161 removed outlier: 4.070A pdb=" N SER P 151 " --> pdb=" O CYS P 147 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 191 Processing helix chain 'P' and resid 243 through 250 removed outlier: 3.577A pdb=" N LEU P 247 " --> pdb=" O PRO P 243 " (cutoff:3.500A) Processing helix chain 'P' and resid 254 through 256 No H-bonds generated for 'chain 'P' and resid 254 through 256' Processing helix chain 'P' and resid 257 through 270 Processing helix chain 'P' and resid 271 through 282 Processing helix chain 'Q' and resid 77 through 98 removed outlier: 3.626A pdb=" N ASN Q 98 " --> pdb=" O THR Q 94 " (cutoff:3.500A) Processing helix chain 'Q' and resid 102 through 124 Processing helix chain 'Q' and resid 136 through 198 removed outlier: 4.157A pdb=" N GLU Q 170 " --> pdb=" O VAL Q 166 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU Q 171 " --> pdb=" O GLU Q 167 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET Q 172 " --> pdb=" O THR Q 168 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY Q 174 " --> pdb=" O GLU Q 170 " (cutoff:3.500A) Processing helix chain 'Q' and resid 223 through 229 removed outlier: 3.972A pdb=" N GLU Q 227 " --> pdb=" O THR Q 223 " (cutoff:3.500A) Processing helix chain 'Q' and resid 230 through 232 No H-bonds generated for 'chain 'Q' and resid 230 through 232' Processing helix chain 'Q' and resid 234 through 247 Processing helix chain 'Q' and resid 248 through 264 removed outlier: 3.903A pdb=" N LYS Q 252 " --> pdb=" O SER Q 248 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS Q 264 " --> pdb=" O GLU Q 260 " (cutoff:3.500A) Processing helix chain 'U' and resid 250 through 269 Proline residue: U 256 - end of helix Processing helix chain 'U' and resid 271 through 375 Proline residue: U 332 - end of helix removed outlier: 4.376A pdb=" N LYS U 335 " --> pdb=" O GLU U 331 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN U 336 " --> pdb=" O PRO U 332 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU U 337 " --> pdb=" O GLN U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 385 No H-bonds generated for 'chain 'U' and resid 383 through 385' Processing helix chain 'U' and resid 386 through 395 removed outlier: 3.822A pdb=" N LEU U 390 " --> pdb=" O SER U 386 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LYS U 393 " --> pdb=" O ALA U 389 " (cutoff:3.500A) Processing helix chain 'U' and resid 398 through 412 Processing helix chain 'R' and resid 168 through 177 Processing sheet with id=AA1, first strand: chain 'L' and resid 47 through 48 Processing sheet with id=AA2, first strand: chain 'L' and resid 117 through 124 removed outlier: 3.810A pdb=" N ALA L 136 " --> pdb=" O LEU L 124 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N PHE L 137 " --> pdb=" O TRP L 161 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP L 161 " --> pdb=" O PHE L 137 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N VAL L 139 " --> pdb=" O THR L 159 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N THR L 159 " --> pdb=" O VAL L 139 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ILE L 141 " --> pdb=" O LEU L 157 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'L' and resid 117 through 124 removed outlier: 3.810A pdb=" N ALA L 136 " --> pdb=" O LEU L 124 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N PHE L 137 " --> pdb=" O TRP L 161 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N TRP L 161 " --> pdb=" O PHE L 137 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N VAL L 139 " --> pdb=" O THR L 159 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N THR L 159 " --> pdb=" O VAL L 139 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ILE L 141 " --> pdb=" O LEU L 157 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS L 319 " --> pdb=" O HIS L 315 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N LEU L 304 " --> pdb=" O SER L 242 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N SER L 242 " --> pdb=" O LEU L 304 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE L 252 " --> pdb=" O TRP L 241 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER N 298 " --> pdb=" O ASP L 251 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE N 334 " --> pdb=" O GLN N 268 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'L' and resid 80 through 81 Processing sheet with id=AA5, first strand: chain 'M' and resid 128 through 131 removed outlier: 8.671A pdb=" N LEU M 129 " --> pdb=" O VAL M 97 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N PHE M 99 " --> pdb=" O LEU M 129 " (cutoff:3.500A) removed outlier: 7.439A pdb=" N CYS M 131 " --> pdb=" O PHE M 99 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N ALA M 101 " --> pdb=" O CYS M 131 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ILE M 66 " --> pdb=" O CYS M 98 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N LEU M 100 " --> pdb=" O ILE M 66 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N PHE M 68 " --> pdb=" O LEU M 100 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N THR M 102 " --> pdb=" O PHE M 68 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N VAL M 70 " --> pdb=" O THR M 102 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N VAL M 67 " --> pdb=" O THR M 17 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N LEU M 19 " --> pdb=" O VAL M 67 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N VAL M 69 " --> pdb=" O LEU M 19 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N VAL M 21 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N ASN M 71 " --> pdb=" O VAL M 21 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ALA M 16 " --> pdb=" O LYS M 45 " (cutoff:3.500A) removed outlier: 8.108A pdb=" N HIS M 47 " --> pdb=" O ALA M 16 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N ILE M 18 " --> pdb=" O HIS M 47 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N ALA M 49 " --> pdb=" O ILE M 18 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N LEU M 20 " --> pdb=" O ALA M 49 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N ILE N 238 " --> pdb=" O LEU M 44 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N VAL M 46 " --> pdb=" O ILE N 238 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'N' and resid 120 through 124 removed outlier: 4.258A pdb=" N TYR N 151 " --> pdb=" O SER N 164 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N TYR N 155 " --> pdb=" O TYR N 160 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N TYR N 160 " --> pdb=" O TYR N 155 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL N 85 " --> pdb=" O LEU N 193 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU N 193 " --> pdb=" O VAL N 85 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N GLN N 87 " --> pdb=" O MET N 191 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N MET N 191 " --> pdb=" O GLN N 87 " (cutoff:3.500A) removed outlier: 7.756A pdb=" N SER N 89 " --> pdb=" O VAL N 189 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N VAL N 189 " --> pdb=" O SER N 89 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'O' and resid 113 through 114 removed outlier: 6.536A pdb=" N VAL O 124 " --> pdb=" O PHE O 139 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE O 139 " --> pdb=" O VAL O 124 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N ILE O 126 " --> pdb=" O SER O 137 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER O 137 " --> pdb=" O ILE O 126 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N THR O 128 " --> pdb=" O LEU O 135 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'O' and resid 210 through 211 removed outlier: 3.870A pdb=" N ASP O 249 " --> pdb=" O LEU O 238 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'P' and resid 76 through 78 removed outlier: 3.710A pdb=" N LYS P 100 " --> pdb=" O LEU P 88 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'P' and resid 76 through 78 removed outlier: 6.784A pdb=" N GLN P 117 " --> pdb=" O ILE P 140 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ILE P 140 " --> pdb=" O GLN P 117 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLU P 119 " --> pdb=" O LEU P 138 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N LEU P 138 " --> pdb=" O GLU P 119 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N GLN P 121 " --> pdb=" O THR P 136 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'P' and resid 195 through 196 removed outlier: 4.018A pdb=" N GLY P 207 " --> pdb=" O TYR P 196 " (cutoff:3.500A) 1142 hydrogen bonds defined for protein. 3363 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 47 hydrogen bonds 90 hydrogen bond angles 0 basepair planarities 20 basepair parallelities 58 stacking parallelities Total time for adding SS restraints: 6.30 Time building geometry restraints manager: 5.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 4311 1.33 - 1.45: 4111 1.45 - 1.58: 10300 1.58 - 1.70: 124 1.70 - 1.82: 140 Bond restraints: 18986 Sorted by residual: bond pdb=" N ARG N 194 " pdb=" CA ARG N 194 " ideal model delta sigma weight residual 1.457 1.493 -0.036 1.24e-02 6.50e+03 8.66e+00 bond pdb=" N SER N 195 " pdb=" CA SER N 195 " ideal model delta sigma weight residual 1.455 1.491 -0.036 1.25e-02 6.40e+03 8.42e+00 bond pdb=" N VAL P 174 " pdb=" CA VAL P 174 " ideal model delta sigma weight residual 1.460 1.494 -0.034 1.21e-02 6.83e+03 8.08e+00 bond pdb=" N GLU N 127 " pdb=" CA GLU N 127 " ideal model delta sigma weight residual 1.454 1.491 -0.036 1.32e-02 5.74e+03 7.61e+00 bond pdb=" N VAL H 94 " pdb=" CA VAL H 94 " ideal model delta sigma weight residual 1.461 1.493 -0.032 1.19e-02 7.06e+03 7.45e+00 ... (remaining 18981 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.26: 25479 2.26 - 4.51: 371 4.51 - 6.77: 52 6.77 - 9.03: 7 9.03 - 11.29: 1 Bond angle restraints: 25910 Sorted by residual: angle pdb=" N GLU H 86 " pdb=" CA GLU H 86 " pdb=" CB GLU H 86 " ideal model delta sigma weight residual 110.28 116.35 -6.07 1.55e+00 4.16e-01 1.53e+01 angle pdb=" CA ALA N 130 " pdb=" C ALA N 130 " pdb=" O ALA N 130 " ideal model delta sigma weight residual 122.13 117.88 4.25 1.13e+00 7.83e-01 1.42e+01 angle pdb=" CA GLU N 127 " pdb=" C GLU N 127 " pdb=" O GLU N 127 " ideal model delta sigma weight residual 121.87 117.79 4.08 1.10e+00 8.26e-01 1.38e+01 angle pdb=" N GLN M 144 " pdb=" CA GLN M 144 " pdb=" CB GLN M 144 " ideal model delta sigma weight residual 110.28 115.74 -5.46 1.55e+00 4.16e-01 1.24e+01 angle pdb=" N GLU O 25 " pdb=" CA GLU O 25 " pdb=" CB GLU O 25 " ideal model delta sigma weight residual 110.39 116.20 -5.81 1.66e+00 3.63e-01 1.23e+01 ... (remaining 25905 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.72: 9910 17.72 - 35.45: 1045 35.45 - 53.17: 355 53.17 - 70.89: 61 70.89 - 88.61: 16 Dihedral angle restraints: 11387 sinusoidal: 5047 harmonic: 6340 Sorted by residual: dihedral pdb=" C ASN N 129 " pdb=" N ASN N 129 " pdb=" CA ASN N 129 " pdb=" CB ASN N 129 " ideal model delta harmonic sigma weight residual -122.60 -133.08 10.48 0 2.50e+00 1.60e-01 1.76e+01 dihedral pdb=" CA ARG H 105 " pdb=" C ARG H 105 " pdb=" N MET H 106 " pdb=" CA MET H 106 " ideal model delta harmonic sigma weight residual 180.00 159.32 20.68 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" N ASN N 129 " pdb=" C ASN N 129 " pdb=" CA ASN N 129 " pdb=" CB ASN N 129 " ideal model delta harmonic sigma weight residual 122.80 131.94 -9.14 0 2.50e+00 1.60e-01 1.34e+01 ... (remaining 11384 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.063: 2656 0.063 - 0.125: 308 0.125 - 0.188: 23 0.188 - 0.250: 3 0.250 - 0.313: 1 Chirality restraints: 2991 Sorted by residual: chirality pdb=" CA ASN N 129 " pdb=" N ASN N 129 " pdb=" C ASN N 129 " pdb=" CB ASN N 129 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.45e+00 chirality pdb=" CA ILE H 98 " pdb=" N ILE H 98 " pdb=" C ILE H 98 " pdb=" CB ILE H 98 " both_signs ideal model delta sigma weight residual False 2.43 2.64 -0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA LEU N 193 " pdb=" N LEU N 193 " pdb=" C LEU N 193 " pdb=" CB LEU N 193 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 9.73e-01 ... (remaining 2988 not shown) Planarity restraints: 3026 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP L 225 " 0.029 2.00e-02 2.50e+03 2.86e-02 2.04e+01 pdb=" CG TRP L 225 " -0.077 2.00e-02 2.50e+03 pdb=" CD1 TRP L 225 " 0.036 2.00e-02 2.50e+03 pdb=" CD2 TRP L 225 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP L 225 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP L 225 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP L 225 " 0.007 2.00e-02 2.50e+03 pdb=" CZ2 TRP L 225 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP L 225 " 0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP L 225 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG H 105 " -0.012 2.00e-02 2.50e+03 2.40e-02 5.76e+00 pdb=" C ARG H 105 " 0.042 2.00e-02 2.50e+03 pdb=" O ARG H 105 " -0.015 2.00e-02 2.50e+03 pdb=" N MET H 106 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP Q 163 " -0.010 2.00e-02 2.50e+03 2.07e-02 4.30e+00 pdb=" C ASP Q 163 " 0.036 2.00e-02 2.50e+03 pdb=" O ASP Q 163 " -0.013 2.00e-02 2.50e+03 pdb=" N LYS Q 164 " -0.012 2.00e-02 2.50e+03 ... (remaining 3023 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.71: 754 2.71 - 3.26: 19524 3.26 - 3.81: 32280 3.81 - 4.35: 37551 4.35 - 4.90: 60219 Nonbonded interactions: 150328 Sorted by model distance: nonbonded pdb=" OD1 ASN M 71 " pdb=" OG1 THR M 102 " model vdw 2.168 3.040 nonbonded pdb=" OG1 THR O 128 " pdb=" O ASP O 136 " model vdw 2.182 3.040 nonbonded pdb=" OD2 ASP I 596 " pdb=" OG SER I 598 " model vdw 2.189 3.040 nonbonded pdb=" O ARG O 23 " pdb=" OG1 THR O 26 " model vdw 2.191 3.040 nonbonded pdb=" CD1 ILE O 173 " pdb=" CB SER R 168 " model vdw 2.193 3.860 ... (remaining 150323 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.110 Construct map_model_manager: 0.010 Extract box with map and model: 0.770 Check model and map are aligned: 0.140 Set scattering table: 0.160 Process input model: 45.650 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 53.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 18986 Z= 0.192 Angle : 0.678 11.285 25910 Z= 0.406 Chirality : 0.040 0.313 2991 Planarity : 0.004 0.043 3026 Dihedral : 16.533 88.614 7217 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 14.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 0.21 % Allowed : 0.73 % Favored : 99.07 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.11 (0.19), residues: 2078 helix: 1.34 (0.15), residues: 1263 sheet: 0.64 (0.32), residues: 251 loop : -0.48 (0.28), residues: 564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.077 0.001 TRP L 225 HIS 0.004 0.001 HIS N 185 PHE 0.027 0.001 PHE K 97 TYR 0.016 0.001 TYR L 207 ARG 0.011 0.000 ARG O 120 Details of bonding type rmsd hydrogen bonds : bond 0.14250 ( 1169) hydrogen bonds : angle 6.19056 ( 3453) covalent geometry : bond 0.00311 (18986) covalent geometry : angle 0.67824 (25910) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 214 time to evaluate : 2.079 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 498 LYS cc_start: 0.9433 (pptt) cc_final: 0.9152 (pptt) REVERT: I 603 LEU cc_start: 0.9500 (mm) cc_final: 0.9198 (mm) REVERT: I 607 MET cc_start: 0.9355 (mpp) cc_final: 0.8714 (mpp) REVERT: L 230 MET cc_start: 0.7315 (tpt) cc_final: 0.6534 (tpp) REVERT: M 33 ASP cc_start: 0.9093 (m-30) cc_final: 0.8725 (t0) REVERT: M 68 PHE cc_start: 0.9037 (m-80) cc_final: 0.8642 (m-10) REVERT: N 323 LEU cc_start: 0.9497 (mm) cc_final: 0.9271 (mm) REVERT: O 136 ASP cc_start: 0.8768 (t0) cc_final: 0.8551 (t0) REVERT: O 209 LEU cc_start: 0.9031 (pp) cc_final: 0.8821 (tt) REVERT: O 241 ASP cc_start: 0.8797 (t70) cc_final: 0.8500 (t0) REVERT: O 266 GLU cc_start: 0.8928 (tm-30) cc_final: 0.8669 (tm-30) REVERT: U 309 MET cc_start: 0.8896 (mpp) cc_final: 0.8464 (mpp) outliers start: 4 outliers final: 0 residues processed: 217 average time/residue: 0.3112 time to fit residues: 103.7032 Evaluate side-chains 153 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 153 time to evaluate : 2.138 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 180 optimal weight: 9.9990 chunk 162 optimal weight: 5.9990 chunk 90 optimal weight: 5.9990 chunk 55 optimal weight: 0.9990 chunk 109 optimal weight: 0.9980 chunk 86 optimal weight: 10.0000 chunk 167 optimal weight: 20.0000 chunk 64 optimal weight: 9.9990 chunk 101 optimal weight: 10.0000 chunk 124 optimal weight: 0.4980 chunk 194 optimal weight: 5.9990 overall best weight: 2.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 314 ASN ** I 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 602 GLN ** L 315 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3792 r_free = 0.3792 target = 0.073161 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.055900 restraints weight = 151944.535| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.055387 restraints weight = 108740.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.055470 restraints weight = 90479.578| |-----------------------------------------------------------------------------| r_work (final): 0.3222 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.1337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 18986 Z= 0.181 Angle : 0.600 8.251 25910 Z= 0.323 Chirality : 0.038 0.183 2991 Planarity : 0.004 0.042 3026 Dihedral : 16.738 67.492 2939 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 12.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 0.10 % Allowed : 5.35 % Favored : 94.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.47 (0.19), residues: 2078 helix: 1.68 (0.14), residues: 1274 sheet: 0.53 (0.33), residues: 246 loop : -0.37 (0.28), residues: 558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP L 225 HIS 0.005 0.001 HIS Q 201 PHE 0.024 0.002 PHE L 216 TYR 0.016 0.001 TYR L 207 ARG 0.005 0.001 ARG L 35 Details of bonding type rmsd hydrogen bonds : bond 0.04588 ( 1169) hydrogen bonds : angle 4.56402 ( 3453) covalent geometry : bond 0.00374 (18986) covalent geometry : angle 0.60021 (25910) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 192 time to evaluate : 1.994 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8745 (m-10) cc_final: 0.8541 (m-80) REVERT: I 474 LEU cc_start: 0.9404 (tp) cc_final: 0.9084 (tp) REVERT: I 498 LYS cc_start: 0.9452 (pptt) cc_final: 0.9140 (pptt) REVERT: I 548 MET cc_start: 0.8924 (tpt) cc_final: 0.8653 (tpp) REVERT: I 603 LEU cc_start: 0.9631 (mm) cc_final: 0.9428 (mm) REVERT: K 136 MET cc_start: 0.8444 (mmp) cc_final: 0.8222 (mmm) REVERT: L 214 ASN cc_start: 0.8041 (p0) cc_final: 0.7643 (p0) REVERT: L 230 MET cc_start: 0.7221 (tpt) cc_final: 0.6308 (tpp) REVERT: M 23 THR cc_start: 0.8855 (m) cc_final: 0.8617 (p) REVERT: M 68 PHE cc_start: 0.9284 (m-80) cc_final: 0.8757 (m-10) REVERT: O 136 ASP cc_start: 0.8843 (t0) cc_final: 0.8333 (t0) REVERT: O 209 LEU cc_start: 0.9311 (pp) cc_final: 0.8973 (tt) REVERT: O 216 ASN cc_start: 0.9460 (p0) cc_final: 0.8384 (t0) REVERT: O 217 LEU cc_start: 0.9658 (tp) cc_final: 0.9356 (tp) REVERT: O 241 ASP cc_start: 0.9113 (t70) cc_final: 0.8859 (t0) REVERT: O 266 GLU cc_start: 0.8994 (tm-30) cc_final: 0.8793 (tm-30) REVERT: U 325 ASP cc_start: 0.9263 (t0) cc_final: 0.9030 (t0) REVERT: U 342 ASP cc_start: 0.9230 (m-30) cc_final: 0.8888 (m-30) outliers start: 2 outliers final: 0 residues processed: 192 average time/residue: 0.2769 time to fit residues: 84.9040 Evaluate side-chains 144 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 144 time to evaluate : 2.265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 129 optimal weight: 7.9990 chunk 110 optimal weight: 9.9990 chunk 200 optimal weight: 6.9990 chunk 102 optimal weight: 3.9990 chunk 201 optimal weight: 1.9990 chunk 184 optimal weight: 3.9990 chunk 53 optimal weight: 20.0000 chunk 17 optimal weight: 0.5980 chunk 142 optimal weight: 7.9990 chunk 47 optimal weight: 10.0000 chunk 27 optimal weight: 0.9990 overall best weight: 2.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 349 GLN I 602 GLN L 298 HIS ** L 315 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 212 ASN Q 201 HIS U 360 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3787 r_free = 0.3787 target = 0.073101 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.055899 restraints weight = 150805.218| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.055372 restraints weight = 100237.951| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.055307 restraints weight = 89753.906| |-----------------------------------------------------------------------------| r_work (final): 0.3219 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.1659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 18986 Z= 0.154 Angle : 0.573 8.060 25910 Z= 0.304 Chirality : 0.038 0.180 2991 Planarity : 0.004 0.045 3026 Dihedral : 16.736 61.682 2939 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 0.10 % Allowed : 4.98 % Favored : 94.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.48 (0.19), residues: 2078 helix: 1.73 (0.14), residues: 1271 sheet: 0.48 (0.32), residues: 252 loop : -0.43 (0.28), residues: 555 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP P 222 HIS 0.005 0.001 HIS M 73 PHE 0.018 0.002 PHE P 216 TYR 0.010 0.001 TYR I 539 ARG 0.005 0.000 ARG O 149 Details of bonding type rmsd hydrogen bonds : bond 0.04324 ( 1169) hydrogen bonds : angle 4.42331 ( 3453) covalent geometry : bond 0.00318 (18986) covalent geometry : angle 0.57294 (25910) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 195 time to evaluate : 1.963 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8706 (m-10) cc_final: 0.8430 (m-80) REVERT: I 474 LEU cc_start: 0.9353 (tp) cc_final: 0.9015 (tp) REVERT: I 498 LYS cc_start: 0.9434 (pptt) cc_final: 0.9128 (pptt) REVERT: I 548 MET cc_start: 0.8919 (tpt) cc_final: 0.8706 (tpp) REVERT: I 603 LEU cc_start: 0.9648 (mm) cc_final: 0.9154 (mm) REVERT: I 607 MET cc_start: 0.9459 (mpp) cc_final: 0.9117 (mmt) REVERT: K 130 ASP cc_start: 0.9343 (m-30) cc_final: 0.8911 (p0) REVERT: L 214 ASN cc_start: 0.8242 (p0) cc_final: 0.7770 (p0) REVERT: L 230 MET cc_start: 0.7172 (tpt) cc_final: 0.6278 (tpp) REVERT: M 23 THR cc_start: 0.8868 (m) cc_final: 0.8650 (p) REVERT: M 33 ASP cc_start: 0.9205 (m-30) cc_final: 0.8846 (t0) REVERT: N 51 HIS cc_start: 0.9125 (m90) cc_final: 0.8682 (m-70) REVERT: N 167 MET cc_start: 0.7862 (tpt) cc_final: 0.6633 (tpt) REVERT: N 331 MET cc_start: 0.9084 (mmm) cc_final: 0.8877 (mmm) REVERT: O 136 ASP cc_start: 0.8718 (t70) cc_final: 0.8229 (t0) REVERT: O 209 LEU cc_start: 0.9281 (pp) cc_final: 0.8970 (tt) REVERT: O 216 ASN cc_start: 0.9501 (p0) cc_final: 0.8429 (t0) REVERT: O 217 LEU cc_start: 0.9651 (tp) cc_final: 0.9393 (tp) REVERT: O 239 TYR cc_start: 0.9064 (m-80) cc_final: 0.7935 (m-80) REVERT: O 241 ASP cc_start: 0.9141 (t70) cc_final: 0.8891 (t0) REVERT: U 325 ASP cc_start: 0.9222 (t0) cc_final: 0.9010 (t0) REVERT: U 342 ASP cc_start: 0.9232 (m-30) cc_final: 0.8908 (m-30) outliers start: 2 outliers final: 1 residues processed: 196 average time/residue: 0.2799 time to fit residues: 86.6075 Evaluate side-chains 149 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 148 time to evaluate : 2.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 13 optimal weight: 10.0000 chunk 154 optimal weight: 5.9990 chunk 81 optimal weight: 4.9990 chunk 192 optimal weight: 10.0000 chunk 205 optimal weight: 5.9990 chunk 30 optimal weight: 5.9990 chunk 163 optimal weight: 1.9990 chunk 203 optimal weight: 5.9990 chunk 141 optimal weight: 6.9990 chunk 124 optimal weight: 0.6980 chunk 180 optimal weight: 10.0000 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 129 ASN I 601 ASN L 292 HIS ** L 315 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 216 GLN U 301 ASN U 360 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3745 r_free = 0.3745 target = 0.071349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.053811 restraints weight = 153080.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.053514 restraints weight = 110338.367| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.053526 restraints weight = 84423.860| |-----------------------------------------------------------------------------| r_work (final): 0.3167 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.2189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 18986 Z= 0.223 Angle : 0.637 7.699 25910 Z= 0.340 Chirality : 0.039 0.182 2991 Planarity : 0.004 0.048 3026 Dihedral : 16.893 61.834 2939 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 16.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Rotamer: Outliers : 0.05 % Allowed : 5.03 % Favored : 94.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.19), residues: 2078 helix: 1.54 (0.14), residues: 1277 sheet: 0.20 (0.32), residues: 262 loop : -0.47 (0.29), residues: 539 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP K 128 HIS 0.008 0.001 HIS P 171 PHE 0.025 0.002 PHE O 178 TYR 0.014 0.002 TYR I 539 ARG 0.012 0.001 ARG M 148 Details of bonding type rmsd hydrogen bonds : bond 0.04641 ( 1169) hydrogen bonds : angle 4.60581 ( 3453) covalent geometry : bond 0.00456 (18986) covalent geometry : angle 0.63732 (25910) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 185 time to evaluate : 2.346 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8711 (m-10) cc_final: 0.8322 (m-80) REVERT: I 474 LEU cc_start: 0.9439 (tp) cc_final: 0.9094 (tp) REVERT: I 498 LYS cc_start: 0.9459 (pptt) cc_final: 0.9193 (pptt) REVERT: I 548 MET cc_start: 0.8968 (tpt) cc_final: 0.8720 (tpt) REVERT: K 130 ASP cc_start: 0.9274 (m-30) cc_final: 0.8759 (p0) REVERT: L 214 ASN cc_start: 0.8478 (p0) cc_final: 0.8040 (p0) REVERT: L 221 MET cc_start: 0.9319 (ptp) cc_final: 0.9073 (ptp) REVERT: L 230 MET cc_start: 0.7244 (tpt) cc_final: 0.6304 (tpp) REVERT: L 285 ASP cc_start: 0.8885 (t0) cc_final: 0.8589 (t70) REVERT: M 9 LYS cc_start: 0.8275 (mttt) cc_final: 0.7704 (ttmm) REVERT: N 51 HIS cc_start: 0.9252 (m90) cc_final: 0.8800 (m-70) REVERT: N 167 MET cc_start: 0.8004 (tpt) cc_final: 0.6828 (tpt) REVERT: N 265 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8336 (tm-30) REVERT: O 136 ASP cc_start: 0.8778 (t70) cc_final: 0.8203 (t0) REVERT: O 144 ILE cc_start: 0.7650 (pt) cc_final: 0.7222 (mt) REVERT: O 209 LEU cc_start: 0.9299 (pp) cc_final: 0.8997 (tt) REVERT: O 216 ASN cc_start: 0.9556 (p0) cc_final: 0.8294 (t0) REVERT: O 217 LEU cc_start: 0.9692 (tp) cc_final: 0.9391 (tp) REVERT: P 165 MET cc_start: 0.9125 (ppp) cc_final: 0.8908 (ppp) outliers start: 1 outliers final: 0 residues processed: 185 average time/residue: 0.2870 time to fit residues: 84.7130 Evaluate side-chains 141 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 141 time to evaluate : 2.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 59 optimal weight: 2.9990 chunk 75 optimal weight: 2.9990 chunk 172 optimal weight: 9.9990 chunk 157 optimal weight: 5.9990 chunk 76 optimal weight: 0.7980 chunk 42 optimal weight: 6.9990 chunk 171 optimal weight: 1.9990 chunk 182 optimal weight: 10.0000 chunk 97 optimal weight: 4.9990 chunk 29 optimal weight: 8.9990 chunk 62 optimal weight: 9.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 602 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 315 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 201 HIS U 360 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3759 r_free = 0.3759 target = 0.071951 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.054664 restraints weight = 151773.749| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.054207 restraints weight = 106717.787| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.054414 restraints weight = 82717.887| |-----------------------------------------------------------------------------| r_work (final): 0.3195 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7976 moved from start: 0.2363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 18986 Z= 0.169 Angle : 0.600 7.431 25910 Z= 0.318 Chirality : 0.039 0.183 2991 Planarity : 0.004 0.041 3026 Dihedral : 16.956 62.858 2939 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 14.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 0.05 % Allowed : 3.11 % Favored : 96.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.19), residues: 2078 helix: 1.64 (0.14), residues: 1272 sheet: 0.14 (0.32), residues: 261 loop : -0.54 (0.28), residues: 545 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP O 264 HIS 0.005 0.001 HIS M 73 PHE 0.019 0.002 PHE P 216 TYR 0.014 0.001 TYR I 488 ARG 0.010 0.001 ARG M 5 Details of bonding type rmsd hydrogen bonds : bond 0.04247 ( 1169) hydrogen bonds : angle 4.43692 ( 3453) covalent geometry : bond 0.00347 (18986) covalent geometry : angle 0.59978 (25910) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 183 time to evaluate : 1.939 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8676 (m-10) cc_final: 0.8248 (m-80) REVERT: I 474 LEU cc_start: 0.9347 (tp) cc_final: 0.8972 (tp) REVERT: I 548 MET cc_start: 0.8950 (tpt) cc_final: 0.8722 (tpt) REVERT: I 603 LEU cc_start: 0.9633 (mm) cc_final: 0.9226 (mm) REVERT: I 607 MET cc_start: 0.9461 (mpp) cc_final: 0.9135 (mmt) REVERT: K 130 ASP cc_start: 0.9251 (m-30) cc_final: 0.8729 (p0) REVERT: K 136 MET cc_start: 0.8578 (mmp) cc_final: 0.8291 (mmm) REVERT: L 208 PHE cc_start: 0.7179 (p90) cc_final: 0.6923 (p90) REVERT: L 214 ASN cc_start: 0.8469 (p0) cc_final: 0.8015 (p0) REVERT: L 221 MET cc_start: 0.9309 (ptp) cc_final: 0.9078 (ptp) REVERT: L 230 MET cc_start: 0.7282 (tpt) cc_final: 0.6412 (tpp) REVERT: L 285 ASP cc_start: 0.8803 (t0) cc_final: 0.8537 (t70) REVERT: M 9 LYS cc_start: 0.8204 (mttt) cc_final: 0.7611 (ttmm) REVERT: N 51 HIS cc_start: 0.9207 (m90) cc_final: 0.8738 (m-70) REVERT: N 167 MET cc_start: 0.8042 (tpt) cc_final: 0.6845 (tpt) REVERT: N 265 GLU cc_start: 0.8562 (tm-30) cc_final: 0.8346 (tm-30) REVERT: O 136 ASP cc_start: 0.8767 (t70) cc_final: 0.8223 (t0) REVERT: O 144 ILE cc_start: 0.7552 (pt) cc_final: 0.7215 (mt) REVERT: O 209 LEU cc_start: 0.9315 (pp) cc_final: 0.8989 (tt) REVERT: O 216 ASN cc_start: 0.9505 (p0) cc_final: 0.8329 (t0) REVERT: O 217 LEU cc_start: 0.9656 (tp) cc_final: 0.9381 (tp) REVERT: O 239 TYR cc_start: 0.9184 (m-80) cc_final: 0.8062 (m-80) REVERT: O 241 ASP cc_start: 0.9168 (t70) cc_final: 0.8950 (t0) REVERT: P 165 MET cc_start: 0.9080 (ppp) cc_final: 0.8806 (ppp) REVERT: U 325 ASP cc_start: 0.9198 (t70) cc_final: 0.8969 (t0) outliers start: 1 outliers final: 1 residues processed: 184 average time/residue: 0.2807 time to fit residues: 82.3557 Evaluate side-chains 147 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 146 time to evaluate : 2.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 31 optimal weight: 0.4980 chunk 82 optimal weight: 1.9990 chunk 39 optimal weight: 0.9990 chunk 98 optimal weight: 20.0000 chunk 149 optimal weight: 9.9990 chunk 90 optimal weight: 0.9990 chunk 30 optimal weight: 0.9990 chunk 49 optimal weight: 30.0000 chunk 109 optimal weight: 2.9990 chunk 187 optimal weight: 0.9990 chunk 174 optimal weight: 3.9990 overall best weight: 0.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 129 ASN ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 602 GLN ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 301 ASN U 360 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.073105 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3352 r_free = 0.3352 target = 0.056175 restraints weight = 150532.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3307 r_free = 0.3307 target = 0.055393 restraints weight = 103936.918| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.055704 restraints weight = 86150.462| |-----------------------------------------------------------------------------| r_work (final): 0.3233 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 moved from start: 0.2385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 18986 Z= 0.118 Angle : 0.588 7.461 25910 Z= 0.306 Chirality : 0.039 0.183 2991 Planarity : 0.003 0.039 3026 Dihedral : 16.856 63.379 2939 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 12.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 0.10 % Allowed : 2.18 % Favored : 97.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.19), residues: 2078 helix: 1.66 (0.14), residues: 1276 sheet: 0.18 (0.32), residues: 256 loop : -0.45 (0.28), residues: 546 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP P 222 HIS 0.006 0.001 HIS M 113 PHE 0.017 0.001 PHE P 216 TYR 0.014 0.001 TYR N 151 ARG 0.006 0.000 ARG L 35 Details of bonding type rmsd hydrogen bonds : bond 0.03938 ( 1169) hydrogen bonds : angle 4.32193 ( 3453) covalent geometry : bond 0.00243 (18986) covalent geometry : angle 0.58817 (25910) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 196 time to evaluate : 2.362 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8630 (m-10) cc_final: 0.8236 (m-80) REVERT: I 447 ASP cc_start: 0.8422 (p0) cc_final: 0.8157 (p0) REVERT: I 474 LEU cc_start: 0.9409 (tp) cc_final: 0.8982 (tp) REVERT: I 498 LYS cc_start: 0.9390 (pptt) cc_final: 0.9079 (pptt) REVERT: I 607 MET cc_start: 0.9443 (mpp) cc_final: 0.9169 (mmt) REVERT: K 130 ASP cc_start: 0.9266 (m-30) cc_final: 0.8742 (p0) REVERT: K 136 MET cc_start: 0.8492 (mmp) cc_final: 0.8191 (mmm) REVERT: L 214 ASN cc_start: 0.8450 (p0) cc_final: 0.7983 (p0) REVERT: L 230 MET cc_start: 0.7230 (tpt) cc_final: 0.6372 (tpp) REVERT: M 9 LYS cc_start: 0.8112 (mttt) cc_final: 0.7522 (ttmm) REVERT: M 119 LYS cc_start: 0.9614 (tmtt) cc_final: 0.9148 (tppt) REVERT: N 51 HIS cc_start: 0.9177 (m90) cc_final: 0.8743 (m-70) REVERT: N 167 MET cc_start: 0.7953 (tpt) cc_final: 0.6690 (tpt) REVERT: N 309 LEU cc_start: 0.9286 (mt) cc_final: 0.9049 (mt) REVERT: O 144 ILE cc_start: 0.7547 (pt) cc_final: 0.7217 (mt) REVERT: O 209 LEU cc_start: 0.9265 (pp) cc_final: 0.8957 (tt) REVERT: O 216 ASN cc_start: 0.9505 (p0) cc_final: 0.8414 (t0) REVERT: O 217 LEU cc_start: 0.9644 (tp) cc_final: 0.9392 (tp) REVERT: O 239 TYR cc_start: 0.9135 (m-80) cc_final: 0.8032 (m-80) REVERT: O 241 ASP cc_start: 0.9130 (t70) cc_final: 0.8928 (t0) REVERT: P 165 MET cc_start: 0.8990 (ppp) cc_final: 0.8689 (ppp) REVERT: U 325 ASP cc_start: 0.9162 (t70) cc_final: 0.8890 (t0) outliers start: 2 outliers final: 2 residues processed: 198 average time/residue: 0.3383 time to fit residues: 106.8148 Evaluate side-chains 153 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 151 time to evaluate : 2.195 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 202 optimal weight: 0.9990 chunk 154 optimal weight: 1.9990 chunk 152 optimal weight: 0.8980 chunk 5 optimal weight: 5.9990 chunk 203 optimal weight: 0.9990 chunk 119 optimal weight: 0.7980 chunk 8 optimal weight: 0.7980 chunk 108 optimal weight: 6.9990 chunk 182 optimal weight: 8.9990 chunk 121 optimal weight: 4.9990 chunk 81 optimal weight: 1.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 602 GLN M 30 GLN ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3790 r_free = 0.3790 target = 0.073211 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.055776 restraints weight = 149097.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.056178 restraints weight = 91626.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.056039 restraints weight = 77653.812| |-----------------------------------------------------------------------------| r_work (final): 0.3242 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.2484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 18986 Z= 0.118 Angle : 0.598 8.968 25910 Z= 0.312 Chirality : 0.039 0.208 2991 Planarity : 0.004 0.077 3026 Dihedral : 16.742 63.299 2939 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 12.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.29 (0.19), residues: 2078 helix: 1.60 (0.14), residues: 1273 sheet: 0.22 (0.32), residues: 256 loop : -0.49 (0.28), residues: 549 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP P 222 HIS 0.006 0.001 HIS U 265 PHE 0.019 0.001 PHE O 287 TYR 0.013 0.001 TYR Q 262 ARG 0.023 0.001 ARG Q 116 Details of bonding type rmsd hydrogen bonds : bond 0.03882 ( 1169) hydrogen bonds : angle 4.31361 ( 3453) covalent geometry : bond 0.00244 (18986) covalent geometry : angle 0.59758 (25910) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 189 time to evaluate : 2.851 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8582 (m-10) cc_final: 0.8210 (m-80) REVERT: I 447 ASP cc_start: 0.8407 (p0) cc_final: 0.8148 (p0) REVERT: I 474 LEU cc_start: 0.9338 (tp) cc_final: 0.8976 (tp) REVERT: I 498 LYS cc_start: 0.9406 (pptt) cc_final: 0.9143 (pptt) REVERT: K 130 ASP cc_start: 0.9228 (m-30) cc_final: 0.8710 (p0) REVERT: L 208 PHE cc_start: 0.7024 (p90) cc_final: 0.6729 (p90) REVERT: L 214 ASN cc_start: 0.8410 (p0) cc_final: 0.7929 (p0) REVERT: L 221 MET cc_start: 0.9288 (ptp) cc_final: 0.9047 (ptp) REVERT: L 230 MET cc_start: 0.7242 (tpt) cc_final: 0.6375 (tpp) REVERT: M 9 LYS cc_start: 0.7940 (mttt) cc_final: 0.7337 (ttmm) REVERT: M 119 LYS cc_start: 0.9617 (tmtt) cc_final: 0.9144 (tppt) REVERT: N 51 HIS cc_start: 0.9148 (m90) cc_final: 0.8723 (m-70) REVERT: N 309 LEU cc_start: 0.9306 (mt) cc_final: 0.9061 (mt) REVERT: O 136 ASP cc_start: 0.8692 (t0) cc_final: 0.8410 (t0) REVERT: O 144 ILE cc_start: 0.7532 (pt) cc_final: 0.7201 (mt) REVERT: O 209 LEU cc_start: 0.9268 (pp) cc_final: 0.8964 (tt) REVERT: O 216 ASN cc_start: 0.9496 (p0) cc_final: 0.8411 (t0) REVERT: O 217 LEU cc_start: 0.9650 (tp) cc_final: 0.9393 (tp) REVERT: O 239 TYR cc_start: 0.9139 (m-80) cc_final: 0.7927 (m-80) REVERT: O 241 ASP cc_start: 0.9168 (t70) cc_final: 0.8965 (t0) REVERT: P 165 MET cc_start: 0.8995 (ppp) cc_final: 0.8698 (ppp) REVERT: U 325 ASP cc_start: 0.9219 (t70) cc_final: 0.8950 (t0) REVERT: U 342 ASP cc_start: 0.9158 (m-30) cc_final: 0.8869 (m-30) outliers start: 0 outliers final: 0 residues processed: 189 average time/residue: 0.3693 time to fit residues: 110.0378 Evaluate side-chains 152 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 152 time to evaluate : 2.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 101 optimal weight: 7.9990 chunk 11 optimal weight: 0.9990 chunk 85 optimal weight: 5.9990 chunk 173 optimal weight: 0.9990 chunk 12 optimal weight: 0.6980 chunk 136 optimal weight: 0.9990 chunk 114 optimal weight: 0.9980 chunk 196 optimal weight: 4.9990 chunk 108 optimal weight: 0.3980 chunk 23 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 602 GLN ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.073445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.056118 restraints weight = 150100.697| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.055550 restraints weight = 106958.890| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.055815 restraints weight = 82495.765| |-----------------------------------------------------------------------------| r_work (final): 0.3227 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.2547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 18986 Z= 0.116 Angle : 0.596 8.627 25910 Z= 0.304 Chirality : 0.039 0.195 2991 Planarity : 0.004 0.090 3026 Dihedral : 16.658 63.450 2939 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.19), residues: 2078 helix: 1.64 (0.14), residues: 1273 sheet: 0.32 (0.32), residues: 257 loop : -0.49 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP O 264 HIS 0.005 0.001 HIS Q 201 PHE 0.022 0.001 PHE O 287 TYR 0.013 0.001 TYR Q 262 ARG 0.019 0.000 ARG Q 116 Details of bonding type rmsd hydrogen bonds : bond 0.03799 ( 1169) hydrogen bonds : angle 4.24540 ( 3453) covalent geometry : bond 0.00239 (18986) covalent geometry : angle 0.59556 (25910) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 191 time to evaluate : 3.357 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8416 (m-10) cc_final: 0.8160 (m-80) REVERT: I 447 ASP cc_start: 0.8353 (p0) cc_final: 0.8085 (p0) REVERT: I 474 LEU cc_start: 0.9362 (tp) cc_final: 0.9012 (tp) REVERT: I 498 LYS cc_start: 0.9390 (pptt) cc_final: 0.9143 (pptt) REVERT: K 130 ASP cc_start: 0.9242 (m-30) cc_final: 0.8721 (p0) REVERT: L 208 PHE cc_start: 0.7001 (p90) cc_final: 0.6777 (p90) REVERT: L 214 ASN cc_start: 0.8414 (p0) cc_final: 0.7932 (p0) REVERT: L 221 MET cc_start: 0.9271 (ptp) cc_final: 0.9057 (ptp) REVERT: L 230 MET cc_start: 0.7242 (tpt) cc_final: 0.6347 (tpp) REVERT: M 9 LYS cc_start: 0.7999 (mttt) cc_final: 0.7387 (ttmm) REVERT: M 119 LYS cc_start: 0.9618 (tmtt) cc_final: 0.9139 (tppt) REVERT: N 51 HIS cc_start: 0.9139 (m90) cc_final: 0.8736 (m-70) REVERT: N 167 MET cc_start: 0.7943 (tpt) cc_final: 0.6784 (tpt) REVERT: N 309 LEU cc_start: 0.9289 (mt) cc_final: 0.9041 (mt) REVERT: O 136 ASP cc_start: 0.8624 (t0) cc_final: 0.8358 (t0) REVERT: O 144 ILE cc_start: 0.7550 (pt) cc_final: 0.7223 (mt) REVERT: O 209 LEU cc_start: 0.9274 (pp) cc_final: 0.8953 (tt) REVERT: O 216 ASN cc_start: 0.9506 (p0) cc_final: 0.8416 (t0) REVERT: O 217 LEU cc_start: 0.9638 (tp) cc_final: 0.9370 (tp) REVERT: O 239 TYR cc_start: 0.9125 (m-80) cc_final: 0.7921 (m-80) REVERT: O 241 ASP cc_start: 0.9155 (t70) cc_final: 0.8944 (t0) REVERT: P 165 MET cc_start: 0.9020 (ppp) cc_final: 0.8687 (ppp) REVERT: Q 251 MET cc_start: 0.6669 (ppp) cc_final: 0.6215 (ppp) REVERT: Q 254 MET cc_start: 0.9205 (tmm) cc_final: 0.8588 (mmm) REVERT: U 325 ASP cc_start: 0.9200 (t70) cc_final: 0.8944 (t0) REVERT: U 342 ASP cc_start: 0.9179 (m-30) cc_final: 0.8882 (m-30) outliers start: 0 outliers final: 0 residues processed: 191 average time/residue: 0.3024 time to fit residues: 91.9660 Evaluate side-chains 149 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 149 time to evaluate : 2.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 6 optimal weight: 20.0000 chunk 156 optimal weight: 6.9990 chunk 181 optimal weight: 9.9990 chunk 15 optimal weight: 8.9990 chunk 42 optimal weight: 4.9990 chunk 16 optimal weight: 5.9990 chunk 161 optimal weight: 10.0000 chunk 108 optimal weight: 0.9990 chunk 90 optimal weight: 0.9990 chunk 118 optimal weight: 0.7980 chunk 9 optimal weight: 5.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 429 GLN ** L 315 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 109 HIS U 360 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.071993 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3293 r_free = 0.3293 target = 0.054480 restraints weight = 152163.398| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.054721 restraints weight = 91932.522| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.054869 restraints weight = 73821.385| |-----------------------------------------------------------------------------| r_work (final): 0.3209 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7953 moved from start: 0.2720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 18986 Z= 0.169 Angle : 0.623 8.055 25910 Z= 0.328 Chirality : 0.039 0.182 2991 Planarity : 0.004 0.094 3026 Dihedral : 16.689 64.704 2939 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.19), residues: 2078 helix: 1.59 (0.14), residues: 1273 sheet: 0.24 (0.33), residues: 257 loop : -0.56 (0.28), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP I 446 HIS 0.005 0.001 HIS M 73 PHE 0.021 0.002 PHE O 287 TYR 0.013 0.001 TYR Q 262 ARG 0.019 0.001 ARG Q 116 Details of bonding type rmsd hydrogen bonds : bond 0.04074 ( 1169) hydrogen bonds : angle 4.43676 ( 3453) covalent geometry : bond 0.00347 (18986) covalent geometry : angle 0.62321 (25910) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 180 time to evaluate : 2.230 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8434 (m-10) cc_final: 0.8184 (m-80) REVERT: I 447 ASP cc_start: 0.8470 (p0) cc_final: 0.8217 (p0) REVERT: I 474 LEU cc_start: 0.9356 (tp) cc_final: 0.8975 (tp) REVERT: I 498 LYS cc_start: 0.9418 (pptt) cc_final: 0.9196 (pptt) REVERT: K 130 ASP cc_start: 0.9269 (m-30) cc_final: 0.8734 (p0) REVERT: K 136 MET cc_start: 0.8479 (mmp) cc_final: 0.8267 (mmm) REVERT: L 208 PHE cc_start: 0.7151 (p90) cc_final: 0.6951 (p90) REVERT: L 214 ASN cc_start: 0.8522 (p0) cc_final: 0.8056 (p0) REVERT: L 230 MET cc_start: 0.7291 (tpt) cc_final: 0.6445 (tpp) REVERT: M 9 LYS cc_start: 0.8033 (mttt) cc_final: 0.7400 (ttmm) REVERT: M 119 LYS cc_start: 0.9628 (tmtt) cc_final: 0.9267 (mmtm) REVERT: N 51 HIS cc_start: 0.9171 (m90) cc_final: 0.8776 (m-70) REVERT: N 167 MET cc_start: 0.8124 (tpt) cc_final: 0.6924 (tpt) REVERT: O 136 ASP cc_start: 0.8695 (t0) cc_final: 0.8359 (t0) REVERT: O 144 ILE cc_start: 0.7553 (pt) cc_final: 0.7244 (mt) REVERT: O 209 LEU cc_start: 0.9270 (pp) cc_final: 0.8992 (tt) REVERT: O 216 ASN cc_start: 0.9537 (p0) cc_final: 0.8190 (t0) REVERT: O 217 LEU cc_start: 0.9651 (tp) cc_final: 0.9346 (tp) REVERT: O 241 ASP cc_start: 0.9167 (t70) cc_final: 0.8963 (t0) REVERT: P 165 MET cc_start: 0.9004 (ppp) cc_final: 0.8735 (ppp) REVERT: Q 251 MET cc_start: 0.6691 (ppp) cc_final: 0.6263 (ppp) REVERT: Q 254 MET cc_start: 0.9233 (tmm) cc_final: 0.8611 (mmm) REVERT: U 325 ASP cc_start: 0.9257 (t70) cc_final: 0.9052 (t0) outliers start: 0 outliers final: 0 residues processed: 180 average time/residue: 0.2872 time to fit residues: 81.9851 Evaluate side-chains 142 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 142 time to evaluate : 1.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 6 optimal weight: 20.0000 chunk 129 optimal weight: 1.9990 chunk 105 optimal weight: 0.2980 chunk 157 optimal weight: 8.9990 chunk 77 optimal weight: 5.9990 chunk 97 optimal weight: 2.9990 chunk 117 optimal weight: 0.8980 chunk 171 optimal weight: 1.9990 chunk 175 optimal weight: 0.9980 chunk 185 optimal weight: 0.8980 chunk 34 optimal weight: 0.0570 overall best weight: 0.6298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 342 GLN ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 153 HIS U 360 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.073405 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3343 r_free = 0.3343 target = 0.055975 restraints weight = 150293.841| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.056261 restraints weight = 91314.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.056434 restraints weight = 70573.105| |-----------------------------------------------------------------------------| r_work (final): 0.3254 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.2727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 18986 Z= 0.117 Angle : 0.613 8.857 25910 Z= 0.312 Chirality : 0.039 0.181 2991 Planarity : 0.004 0.069 3026 Dihedral : 16.654 65.702 2939 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 12.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.33 (0.19), residues: 2078 helix: 1.64 (0.14), residues: 1273 sheet: 0.31 (0.32), residues: 256 loop : -0.53 (0.27), residues: 549 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP N 83 HIS 0.005 0.001 HIS Q 201 PHE 0.024 0.001 PHE O 287 TYR 0.013 0.001 TYR Q 262 ARG 0.015 0.000 ARG Q 116 Details of bonding type rmsd hydrogen bonds : bond 0.03807 ( 1169) hydrogen bonds : angle 4.29544 ( 3453) covalent geometry : bond 0.00237 (18986) covalent geometry : angle 0.61266 (25910) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4156 Ramachandran restraints generated. 2078 Oldfield, 0 Emsley, 2078 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 189 time to evaluate : 2.080 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: I 432 PHE cc_start: 0.8442 (m-10) cc_final: 0.8160 (m-80) REVERT: I 447 ASP cc_start: 0.8355 (p0) cc_final: 0.8093 (p0) REVERT: I 474 LEU cc_start: 0.9373 (tp) cc_final: 0.9043 (tp) REVERT: I 498 LYS cc_start: 0.9406 (pptt) cc_final: 0.9161 (pptt) REVERT: K 130 ASP cc_start: 0.9208 (m-30) cc_final: 0.8665 (p0) REVERT: K 136 MET cc_start: 0.8497 (mmp) cc_final: 0.8211 (mmm) REVERT: L 214 ASN cc_start: 0.8423 (p0) cc_final: 0.7914 (p0) REVERT: L 221 MET cc_start: 0.9309 (ptp) cc_final: 0.9028 (ptp) REVERT: M 9 LYS cc_start: 0.7890 (mttt) cc_final: 0.7265 (ttmm) REVERT: M 119 LYS cc_start: 0.9610 (tmtt) cc_final: 0.9133 (tppt) REVERT: N 51 HIS cc_start: 0.9129 (m90) cc_final: 0.8768 (m-70) REVERT: N 167 MET cc_start: 0.7980 (tpt) cc_final: 0.6828 (tpt) REVERT: N 258 ASP cc_start: 0.8631 (p0) cc_final: 0.8046 (m-30) REVERT: N 309 LEU cc_start: 0.9335 (mt) cc_final: 0.9111 (mt) REVERT: O 136 ASP cc_start: 0.8654 (t0) cc_final: 0.8353 (t0) REVERT: O 144 ILE cc_start: 0.7538 (pt) cc_final: 0.7238 (mt) REVERT: O 209 LEU cc_start: 0.9279 (pp) cc_final: 0.8953 (tt) REVERT: O 216 ASN cc_start: 0.9492 (p0) cc_final: 0.8357 (t0) REVERT: O 217 LEU cc_start: 0.9625 (tp) cc_final: 0.9360 (tp) REVERT: O 239 TYR cc_start: 0.9083 (m-80) cc_final: 0.7828 (m-80) REVERT: O 241 ASP cc_start: 0.9102 (t70) cc_final: 0.8884 (t0) REVERT: P 165 MET cc_start: 0.8976 (ppp) cc_final: 0.8673 (ppp) REVERT: Q 251 MET cc_start: 0.6649 (ppp) cc_final: 0.6211 (ppp) REVERT: Q 254 MET cc_start: 0.9224 (tmm) cc_final: 0.8601 (mmm) REVERT: U 342 ASP cc_start: 0.9166 (m-30) cc_final: 0.8863 (m-30) outliers start: 0 outliers final: 0 residues processed: 189 average time/residue: 0.3548 time to fit residues: 109.9507 Evaluate side-chains 145 residues out of total 1973 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 145 time to evaluate : 2.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 214 random chunks: chunk 3 optimal weight: 3.9990 chunk 141 optimal weight: 0.9980 chunk 113 optimal weight: 4.9990 chunk 84 optimal weight: 3.9990 chunk 56 optimal weight: 0.0770 chunk 128 optimal weight: 0.7980 chunk 182 optimal weight: 9.9990 chunk 43 optimal weight: 20.0000 chunk 105 optimal weight: 5.9990 chunk 1 optimal weight: 0.8980 chunk 179 optimal weight: 8.9990 overall best weight: 1.3540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 355 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 602 GLN ** M 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 360 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.072891 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.055460 restraints weight = 150339.073| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.055797 restraints weight = 90294.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.055960 restraints weight = 70403.871| |-----------------------------------------------------------------------------| r_work (final): 0.3241 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7909 moved from start: 0.2791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 18986 Z= 0.124 Angle : 0.606 8.702 25910 Z= 0.313 Chirality : 0.039 0.183 2991 Planarity : 0.004 0.072 3026 Dihedral : 16.589 66.114 2939 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 0.00 % Allowed : 0.47 % Favored : 99.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.43 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.19), residues: 2078 helix: 1.62 (0.14), residues: 1273 sheet: 0.36 (0.32), residues: 257 loop : -0.55 (0.27), residues: 548 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP I 718 HIS 0.004 0.001 HIS Q 201 PHE 0.024 0.001 PHE O 287 TYR 0.018 0.001 TYR I 440 ARG 0.014 0.000 ARG Q 116 Details of bonding type rmsd hydrogen bonds : bond 0.03834 ( 1169) hydrogen bonds : angle 4.29299 ( 3453) covalent geometry : bond 0.00257 (18986) covalent geometry : angle 0.60639 (25910) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7003.19 seconds wall clock time: 127 minutes 0.30 seconds (7620.30 seconds total)