Starting phenix.real_space_refine on Mon Jul 6 09:54:15 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.map" model { file = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dav_27277/07_2026/8dav_27277.cif" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.017 sd= 1.081 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 2 6.06 5 P 29 5.49 5 S 156 5.16 5 C 21438 2.51 5 N 5955 2.21 5 O 6668 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 34248 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 5555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 712, 5555 Classifications: {'peptide': 712} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 674} Chain breaks: 2 Chain: "B" Number of atoms: 5599 Number of conformers: 1 Conformer: "" Number of residues, atoms: 718, 5599 Classifications: {'peptide': 718} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 33, 'TRANS': 680} Chain breaks: 3 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "C" Number of atoms: 4311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 555, 4311 Classifications: {'peptide': 555} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 525} Chain breaks: 4 Chain: "D" Number of atoms: 4240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 547, 4240 Classifications: {'peptide': 547} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 517} Chain breaks: 5 Chain: "E" Number of atoms: 4113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 532, 4113 Classifications: {'peptide': 532} Link IDs: {'PCIS': 2, 'PTRANS': 27, 'TRANS': 502} Chain breaks: 3 Chain: "F" Number of atoms: 4284 Number of conformers: 1 Conformer: "" Number of residues, atoms: 551, 4284 Classifications: {'peptide': 551} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 521} Chain breaks: 5 Chain: "G" Number of atoms: 3825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3825 Classifications: {'peptide': 475} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 453} Chain: "H" Number of atoms: 477 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 477 Classifications: {'peptide': 62} Link IDs: {'PTRANS': 5, 'TRANS': 56} Chain breaks: 1 Chain: "I" Number of atoms: 298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 298 Classifications: {'peptide': 38} Link IDs: {'PTRANS': 2, 'TRANS': 35} Chain: "J" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 600 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 2, 'TRANS': 73} Chain: "K" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 600 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 2, 'TRANS': 73} Chain: "A" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 58 Unusual residues: {'ADP': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 58 Unusual residues: {'ADP': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 58 Unusual residues: {'ADP': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 58 Unusual residues: {'ADP': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 58 Unusual residues: {'ADP': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 28365 SG CYS G 137 45.745 49.270 92.930 1.00 77.95 S ATOM 28425 SG CYS G 145 49.375 50.017 93.042 1.00 58.37 S ATOM 28452 SG CYS G 148 47.278 50.134 96.007 1.00 56.03 S ATOM 28922 SG CYS G 204 73.882 91.093 114.110 1.00 86.29 S ATOM 29020 SG CYS G 216 74.129 91.033 110.344 1.00 61.09 S ATOM 29041 SG CYS G 219 71.340 92.806 111.935 1.00 66.42 S Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N LEU K 273 " occ=0.00 ... (6 atoms not shown) pdb=" CD2 LEU K 273 " occ=0.00 residue: pdb=" N ARG K 274 " occ=0.00 ... (9 atoms not shown) pdb=" NH2 ARG K 274 " occ=0.00 residue: pdb=" N GLY K 275 " occ=0.00 ... (2 atoms not shown) pdb=" O GLY K 275 " occ=0.00 residue: pdb=" N GLY K 276 " occ=0.00 ... (2 atoms not shown) pdb=" O GLY K 276 " occ=0.00 Time building chain proxies: 5.65, per 1000 atoms: 0.16 Number of scatterers: 34248 At special positions: 0 Unit cell: (150.024, 169.176, 189.392, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 S 156 16.00 P 29 15.00 O 6668 8.00 N 5955 7.00 C 21438 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=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.21 Conformation dependent library (CDL) restraints added in 1.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN G 601 " pdb="ZN ZN G 601 " - pdb=" NE2 HIS G 139 " pdb="ZN ZN G 601 " - pdb=" SG CYS G 148 " pdb="ZN ZN G 601 " - pdb=" SG CYS G 137 " pdb="ZN ZN G 601 " - pdb=" SG CYS G 145 " pdb=" ZN G 602 " pdb="ZN ZN G 602 " - pdb=" NE2 HIS G 208 " pdb="ZN ZN G 602 " - pdb=" SG CYS G 219 " pdb="ZN ZN G 602 " - pdb=" SG CYS G 216 " pdb="ZN ZN G 602 " - pdb=" SG CYS G 204 " Number of angles added : 6 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8124 Finding SS restraints... Secondary structure from input PDB file: 209 helices and 25 sheets defined 53.6% alpha, 9.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.84 Creating SS restraints... Processing helix chain 'A' and resid 52 through 60 removed outlier: 3.630A pdb=" N MET A 56 " --> pdb=" O ASN A 52 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU A 59 " --> pdb=" O THR A 55 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 103 removed outlier: 3.629A pdb=" N ARG A 99 " --> pdb=" O ASN A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 134 removed outlier: 3.776A pdb=" N GLU A 134 " --> pdb=" O ASP A 131 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 149 removed outlier: 4.172A pdb=" N LYS A 146 " --> pdb=" O ASP A 142 " (cutoff:3.500A) Proline residue: A 147 - end of helix Processing helix chain 'A' and resid 201 through 207 removed outlier: 4.034A pdb=" N GLU A 205 " --> pdb=" O ARG A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 216 Processing helix chain 'A' and resid 219 through 236 removed outlier: 4.149A pdb=" N LEU A 232 " --> pdb=" O GLU A 228 " (cutoff:3.500A) Proline residue: A 233 - end of helix Processing helix chain 'A' and resid 237 through 244 removed outlier: 3.574A pdb=" N LYS A 241 " --> pdb=" O PRO A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 260 through 273 Processing helix chain 'A' and resid 281 through 286 Processing helix chain 'A' and resid 290 through 306 Processing helix chain 'A' and resid 315 through 320 removed outlier: 3.659A pdb=" N ILE A 319 " --> pdb=" O GLU A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 344 removed outlier: 3.517A pdb=" N ARG A 332 " --> pdb=" O GLY A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 369 removed outlier: 3.836A pdb=" N ARG A 369 " --> pdb=" O ALA A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 395 Processing helix chain 'A' and resid 405 through 413 removed outlier: 3.523A pdb=" N LEU A 409 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 438 removed outlier: 4.441A pdb=" N ASP A 438 " --> pdb=" O ARG A 434 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 454 removed outlier: 3.522A pdb=" N LEU A 452 " --> pdb=" O ASP A 448 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER A 454 " --> pdb=" O GLU A 450 " (cutoff:3.500A) Processing helix chain 'A' and resid 458 through 468 Processing helix chain 'A' and resid 472 through 476 Processing helix chain 'A' and resid 485 through 489 Processing helix chain 'A' and resid 492 through 509 removed outlier: 4.464A pdb=" N TYR A 505 " --> pdb=" O GLU A 501 " (cutoff:3.500A) Proline residue: A 506 - end of helix Processing helix chain 'A' and resid 509 through 517 removed outlier: 4.176A pdb=" N TYR A 513 " --> pdb=" O HIS A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 545 removed outlier: 3.627A pdb=" N LEU A 537 " --> pdb=" O GLY A 533 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL A 545 " --> pdb=" O VAL A 541 " (cutoff:3.500A) Processing helix chain 'A' and resid 553 through 563 Processing helix chain 'A' and resid 568 through 579 Processing helix chain 'A' and resid 588 through 593 removed outlier: 3.707A pdb=" N ILE A 592 " --> pdb=" O LEU A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 608 through 621 Processing helix chain 'A' and resid 640 through 645 Processing helix chain 'A' and resid 659 through 671 Processing helix chain 'A' and resid 682 through 689 Processing helix chain 'A' and resid 693 through 718 Processing helix chain 'A' and resid 754 through 764 removed outlier: 3.673A pdb=" N PHE A 758 " --> pdb=" O THR A 754 " (cutoff:3.500A) Processing helix chain 'A' and resid 770 through 786 Processing helix chain 'B' and resid 52 through 60 Processing helix chain 'B' and resid 95 through 103 Processing helix chain 'B' and resid 130 through 134 removed outlier: 4.039A pdb=" N GLU B 134 " --> pdb=" O ASP B 131 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 150 removed outlier: 4.478A pdb=" N VAL B 143 " --> pdb=" O ASN B 139 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LYS B 146 " --> pdb=" O ASP B 142 " (cutoff:3.500A) Proline residue: B 147 - end of helix Processing helix chain 'B' and resid 202 through 206 Processing helix chain 'B' and resid 212 through 216 Processing helix chain 'B' and resid 219 through 231 Processing helix chain 'B' and resid 236 through 244 removed outlier: 4.196A pdb=" N PHE B 240 " --> pdb=" O HIS B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 260 through 273 Processing helix chain 'B' and resid 280 through 285 removed outlier: 3.574A pdb=" N MET B 285 " --> pdb=" O PRO B 282 " (cutoff:3.500A) Processing helix chain 'B' and resid 291 through 306 Processing helix chain 'B' and resid 315 through 319 Processing helix chain 'B' and resid 329 through 345 Processing helix chain 'B' and resid 364 through 368 Processing helix chain 'B' and resid 383 through 395 Processing helix chain 'B' and resid 405 through 412 Processing helix chain 'B' and resid 417 through 437 Processing helix chain 'B' and resid 438 through 440 No H-bonds generated for 'chain 'B' and resid 438 through 440' Processing helix chain 'B' and resid 448 through 455 removed outlier: 3.572A pdb=" N LEU B 452 " --> pdb=" O ASP B 448 " (cutoff:3.500A) Processing helix chain 'B' and resid 458 through 469 Processing helix chain 'B' and resid 472 through 476 Processing helix chain 'B' and resid 492 through 509 removed outlier: 4.332A pdb=" N TYR B 505 " --> pdb=" O GLU B 501 " (cutoff:3.500A) Proline residue: B 506 - end of helix Processing helix chain 'B' and resid 509 through 517 removed outlier: 4.153A pdb=" N TYR B 513 " --> pdb=" O HIS B 509 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 545 removed outlier: 3.540A pdb=" N LEU B 537 " --> pdb=" O GLY B 533 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA B 538 " --> pdb=" O LYS B 534 " (cutoff:3.500A) Processing helix chain 'B' and resid 553 through 563 Processing helix chain 'B' and resid 568 through 579 Processing helix chain 'B' and resid 588 through 593 Processing helix chain 'B' and resid 608 through 621 Processing helix chain 'B' and resid 635 through 639 Processing helix chain 'B' and resid 640 through 645 removed outlier: 3.986A pdb=" N ARG B 645 " --> pdb=" O ALA B 642 " (cutoff:3.500A) Processing helix chain 'B' and resid 659 through 671 Processing helix chain 'B' and resid 682 through 689 Processing helix chain 'B' and resid 693 through 718 Processing helix chain 'B' and resid 754 through 764 removed outlier: 3.859A pdb=" N PHE B 758 " --> pdb=" O THR B 754 " (cutoff:3.500A) Processing helix chain 'B' and resid 770 through 786 Processing helix chain 'C' and resid 95 through 103 removed outlier: 3.629A pdb=" N ARG C 99 " --> pdb=" O ASN C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 212 through 216 Processing helix chain 'C' and resid 219 through 236 Proline residue: C 233 - end of helix Processing helix chain 'C' and resid 237 through 244 removed outlier: 3.631A pdb=" N LYS C 241 " --> pdb=" O PRO C 237 " (cutoff:3.500A) Processing helix chain 'C' and resid 260 through 273 Processing helix chain 'C' and resid 281 through 285 Processing helix chain 'C' and resid 290 through 305 Processing helix chain 'C' and resid 315 through 320 removed outlier: 3.851A pdb=" N ILE C 319 " --> pdb=" O GLU C 315 " (cutoff:3.500A) Processing helix chain 'C' and resid 329 through 344 removed outlier: 3.941A pdb=" N VAL C 335 " --> pdb=" O GLU C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 359 through 363 removed outlier: 3.859A pdb=" N ILE C 363 " --> pdb=" O PRO C 360 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 369 Processing helix chain 'C' and resid 383 through 395 Processing helix chain 'C' and resid 405 through 413 removed outlier: 3.521A pdb=" N LEU C 409 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 417 through 437 Processing helix chain 'C' and resid 448 through 454 Processing helix chain 'C' and resid 458 through 469 Processing helix chain 'C' and resid 485 through 489 Processing helix chain 'C' and resid 492 through 503 removed outlier: 4.362A pdb=" N GLU C 498 " --> pdb=" O GLU C 494 " (cutoff:3.500A) Processing helix chain 'C' and resid 503 through 509 Processing helix chain 'C' and resid 509 through 517 removed outlier: 3.938A pdb=" N TYR C 513 " --> pdb=" O HIS C 509 " (cutoff:3.500A) Processing helix chain 'C' and resid 533 through 545 Processing helix chain 'C' and resid 553 through 563 Processing helix chain 'C' and resid 568 through 579 Processing helix chain 'C' and resid 608 through 619 Processing helix chain 'C' and resid 640 through 645 removed outlier: 4.180A pdb=" N LEU C 644 " --> pdb=" O ASP C 640 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG C 645 " --> pdb=" O PRO C 641 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 640 through 645' Processing helix chain 'C' and resid 659 through 671 Processing helix chain 'C' and resid 682 through 689 Processing helix chain 'C' and resid 693 through 718 Processing helix chain 'C' and resid 754 through 765 removed outlier: 3.831A pdb=" N PHE C 758 " --> pdb=" O THR C 754 " (cutoff:3.500A) Processing helix chain 'C' and resid 770 through 786 removed outlier: 3.816A pdb=" N LEU C 774 " --> pdb=" O SER C 770 " (cutoff:3.500A) Processing helix chain 'D' and resid 98 through 103 Processing helix chain 'D' and resid 212 through 216 Processing helix chain 'D' and resid 219 through 236 Proline residue: D 233 - end of helix Processing helix chain 'D' and resid 236 through 244 removed outlier: 4.247A pdb=" N PHE D 240 " --> pdb=" O HIS D 236 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS D 241 " --> pdb=" O PRO D 237 " (cutoff:3.500A) Processing helix chain 'D' and resid 260 through 273 Processing helix chain 'D' and resid 281 through 286 Processing helix chain 'D' and resid 288 through 306 Processing helix chain 'D' and resid 315 through 320 removed outlier: 4.068A pdb=" N ILE D 319 " --> pdb=" O GLU D 315 " (cutoff:3.500A) Processing helix chain 'D' and resid 328 through 345 Processing helix chain 'D' and resid 364 through 369 Processing helix chain 'D' and resid 383 through 395 Processing helix chain 'D' and resid 405 through 413 Processing helix chain 'D' and resid 417 through 437 Processing helix chain 'D' and resid 448 through 455 Processing helix chain 'D' and resid 458 through 468 Processing helix chain 'D' and resid 472 through 476 removed outlier: 3.623A pdb=" N GLU D 476 " --> pdb=" O ALA D 473 " (cutoff:3.500A) Processing helix chain 'D' and resid 485 through 489 Processing helix chain 'D' and resid 492 through 509 removed outlier: 3.516A pdb=" N GLU D 498 " --> pdb=" O GLU D 494 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N TYR D 505 " --> pdb=" O GLU D 501 " (cutoff:3.500A) Proline residue: D 506 - end of helix Processing helix chain 'D' and resid 509 through 517 Processing helix chain 'D' and resid 533 through 545 Processing helix chain 'D' and resid 554 through 563 removed outlier: 4.428A pdb=" N MET D 560 " --> pdb=" O GLU D 556 " (cutoff:3.500A) Processing helix chain 'D' and resid 568 through 579 Processing helix chain 'D' and resid 588 through 592 Processing helix chain 'D' and resid 608 through 620 Processing helix chain 'D' and resid 659 through 671 Processing helix chain 'D' and resid 682 through 689 Processing helix chain 'D' and resid 693 through 718 removed outlier: 4.032A pdb=" N LEU D 697 " --> pdb=" O SER D 693 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU D 698 " --> pdb=" O GLY D 694 " (cutoff:3.500A) Processing helix chain 'D' and resid 754 through 765 removed outlier: 4.216A pdb=" N PHE D 758 " --> pdb=" O THR D 754 " (cutoff:3.500A) Processing helix chain 'D' and resid 770 through 786 Processing helix chain 'E' and resid 212 through 216 Processing helix chain 'E' and resid 219 through 236 removed outlier: 4.393A pdb=" N LEU E 232 " --> pdb=" O GLU E 228 " (cutoff:3.500A) Proline residue: E 233 - end of helix Processing helix chain 'E' and resid 237 through 244 Processing helix chain 'E' and resid 260 through 273 Processing helix chain 'E' and resid 280 through 288 removed outlier: 3.955A pdb=" N VAL E 284 " --> pdb=" O ASN E 280 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS E 287 " --> pdb=" O GLU E 283 " (cutoff:3.500A) Processing helix chain 'E' and resid 290 through 306 removed outlier: 3.674A pdb=" N SER E 294 " --> pdb=" O GLY E 290 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU E 296 " --> pdb=" O SER E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 329 through 345 removed outlier: 3.934A pdb=" N ARG E 333 " --> pdb=" O GLU E 329 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL E 334 " --> pdb=" O VAL E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 369 removed outlier: 3.560A pdb=" N ARG E 368 " --> pdb=" O PRO E 365 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG E 369 " --> pdb=" O ALA E 366 " (cutoff:3.500A) Processing helix chain 'E' and resid 383 through 395 Processing helix chain 'E' and resid 405 through 413 Processing helix chain 'E' and resid 417 through 437 Processing helix chain 'E' and resid 448 through 455 Processing helix chain 'E' and resid 458 through 468 Processing helix chain 'E' and resid 485 through 489 Processing helix chain 'E' and resid 492 through 509 removed outlier: 4.132A pdb=" N TYR E 505 " --> pdb=" O GLU E 501 " (cutoff:3.500A) Proline residue: E 506 - end of helix Processing helix chain 'E' and resid 509 through 516 Processing helix chain 'E' and resid 535 through 546 Processing helix chain 'E' and resid 553 through 563 Processing helix chain 'E' and resid 568 through 579 Processing helix chain 'E' and resid 588 through 593 removed outlier: 3.567A pdb=" N ILE E 592 " --> pdb=" O LEU E 589 " (cutoff:3.500A) Processing helix chain 'E' and resid 608 through 620 Processing helix chain 'E' and resid 640 through 645 removed outlier: 3.902A pdb=" N ARG E 645 " --> pdb=" O ALA E 642 " (cutoff:3.500A) Processing helix chain 'E' and resid 659 through 672 Processing helix chain 'E' and resid 681 through 688 removed outlier: 3.867A pdb=" N ALA E 688 " --> pdb=" O ALA E 684 " (cutoff:3.500A) Processing helix chain 'E' and resid 693 through 718 Processing helix chain 'E' and resid 754 through 764 removed outlier: 4.163A pdb=" N PHE E 758 " --> pdb=" O THR E 754 " (cutoff:3.500A) Processing helix chain 'E' and resid 770 through 786 Processing helix chain 'F' and resid 97 through 102 Processing helix chain 'F' and resid 202 through 206 Processing helix chain 'F' and resid 212 through 216 Processing helix chain 'F' and resid 219 through 236 removed outlier: 3.983A pdb=" N LEU F 232 " --> pdb=" O GLU F 228 " (cutoff:3.500A) Proline residue: F 233 - end of helix Processing helix chain 'F' and resid 236 through 244 removed outlier: 4.460A pdb=" N PHE F 240 " --> pdb=" O HIS F 236 " (cutoff:3.500A) Processing helix chain 'F' and resid 260 through 273 Processing helix chain 'F' and resid 280 through 287 Processing helix chain 'F' and resid 288 through 306 removed outlier: 4.451A pdb=" N GLU F 293 " --> pdb=" O ALA F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 315 through 320 removed outlier: 3.900A pdb=" N ILE F 319 " --> pdb=" O GLU F 315 " (cutoff:3.500A) Processing helix chain 'F' and resid 328 through 344 removed outlier: 3.520A pdb=" N VAL F 335 " --> pdb=" O GLU F 331 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER F 336 " --> pdb=" O ARG F 332 " (cutoff:3.500A) Processing helix chain 'F' and resid 364 through 369 removed outlier: 3.954A pdb=" N ARG F 369 " --> pdb=" O ALA F 366 " (cutoff:3.500A) Processing helix chain 'F' and resid 383 through 395 Processing helix chain 'F' and resid 405 through 413 Processing helix chain 'F' and resid 417 through 438 removed outlier: 3.873A pdb=" N ASP F 438 " --> pdb=" O ARG F 434 " (cutoff:3.500A) Processing helix chain 'F' and resid 448 through 454 Processing helix chain 'F' and resid 458 through 469 Processing helix chain 'F' and resid 485 through 489 Processing helix chain 'F' and resid 492 through 509 removed outlier: 4.770A pdb=" N TYR F 505 " --> pdb=" O GLU F 501 " (cutoff:3.500A) Proline residue: F 506 - end of helix Processing helix chain 'F' and resid 509 through 517 removed outlier: 3.677A pdb=" N TYR F 513 " --> pdb=" O HIS F 509 " (cutoff:3.500A) Processing helix chain 'F' and resid 533 through 545 removed outlier: 3.519A pdb=" N VAL F 545 " --> pdb=" O VAL F 541 " (cutoff:3.500A) Processing helix chain 'F' and resid 553 through 563 Processing helix chain 'F' and resid 568 through 579 Processing helix chain 'F' and resid 589 through 593 removed outlier: 3.645A pdb=" N ILE F 592 " --> pdb=" O LEU F 589 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA F 593 " --> pdb=" O ASP F 590 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 589 through 593' Processing helix chain 'F' and resid 608 through 621 Processing helix chain 'F' and resid 635 through 639 Processing helix chain 'F' and resid 640 through 645 removed outlier: 3.572A pdb=" N ARG F 645 " --> pdb=" O ALA F 642 " (cutoff:3.500A) Processing helix chain 'F' and resid 659 through 671 Processing helix chain 'F' and resid 682 through 688 Processing helix chain 'F' and resid 693 through 718 Processing helix chain 'F' and resid 754 through 764 Processing helix chain 'F' and resid 770 through 786 removed outlier: 3.529A pdb=" N LEU F 774 " --> pdb=" O SER F 770 " (cutoff:3.500A) Processing helix chain 'G' and resid 116 through 124 Processing helix chain 'G' and resid 155 through 163 removed outlier: 3.502A pdb=" N HIS G 159 " --> pdb=" O ASP G 155 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 181 removed outlier: 3.903A pdb=" N TYR G 172 " --> pdb=" O SER G 168 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS G 174 " --> pdb=" O HIS G 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 210 through 214 removed outlier: 3.567A pdb=" N GLY G 214 " --> pdb=" O TRP G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 241 through 256 removed outlier: 4.495A pdb=" N ILE G 245 " --> pdb=" O LYS G 241 " (cutoff:3.500A) Processing helix chain 'G' and resid 299 through 318 removed outlier: 3.643A pdb=" N VAL G 303 " --> pdb=" O ASP G 299 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG G 312 " --> pdb=" O LEU G 308 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLN G 313 " --> pdb=" O GLN G 309 " (cutoff:3.500A) Processing helix chain 'G' and resid 351 through 365 Processing helix chain 'G' and resid 402 through 409 Processing helix chain 'G' and resid 500 through 513 Processing helix chain 'G' and resid 516 through 524 Processing helix chain 'G' and resid 526 through 537 removed outlier: 3.710A pdb=" N GLN G 537 " --> pdb=" O ILE G 533 " (cutoff:3.500A) Processing helix chain 'G' and resid 540 through 553 Processing helix chain 'G' and resid 555 through 565 removed outlier: 4.233A pdb=" N SER G 559 " --> pdb=" O GLU G 555 " (cutoff:3.500A) Processing helix chain 'G' and resid 566 through 579 removed outlier: 3.537A pdb=" N GLN G 570 " --> pdb=" O SER G 566 " (cutoff:3.500A) Processing helix chain 'H' and resid 229 through 234 removed outlier: 3.729A pdb=" N LEU H 233 " --> pdb=" O PRO H 230 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLY H 234 " --> pdb=" O SER H 231 " (cutoff:3.500A) Processing helix chain 'H' and resid 243 through 254 removed outlier: 3.805A pdb=" N ARG H 252 " --> pdb=" O ALA H 248 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 257 No H-bonds generated for 'chain 'H' and resid 255 through 257' Processing helix chain 'I' and resid 22 through 31 removed outlier: 3.532A pdb=" N VAL I 26 " --> pdb=" O THR I 22 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN I 31 " --> pdb=" O LYS I 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 135 Processing helix chain 'J' and resid 155 through 160 Processing helix chain 'K' and resid 222 through 235 removed outlier: 3.995A pdb=" N VAL K 226 " --> pdb=" O THR K 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 237 through 241 Processing helix chain 'K' and resid 255 through 260 removed outlier: 4.043A pdb=" N TYR K 259 " --> pdb=" O THR K 255 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 35 through 37 Processing sheet with id=AA2, first strand: chain 'A' and resid 161 through 166 removed outlier: 6.021A pdb=" N VAL A 175 " --> pdb=" O LEU A 127 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N LEU A 127 " --> pdb=" O VAL A 175 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ALA A 187 " --> pdb=" O ALA A 121 " (cutoff:3.500A) removed outlier: 7.956A pdb=" N ARG A 123 " --> pdb=" O ALA A 187 " (cutoff:3.500A) removed outlier: 11.391A pdb=" N ASP A 189 " --> pdb=" O ARG A 123 " (cutoff:3.500A) removed outlier: 11.247A pdb=" N SER A 125 " --> pdb=" O ASP A 189 " (cutoff:3.500A) removed outlier: 10.545A pdb=" N ILE A 191 " --> pdb=" O SER A 125 " (cutoff:3.500A) removed outlier: 10.700A pdb=" N LEU A 127 " --> pdb=" O ILE A 191 " (cutoff:3.500A) removed outlier: 10.036A pdb=" N HIS A 193 " --> pdb=" O LEU A 127 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 275 through 280 removed outlier: 6.768A pdb=" N PHE A 275 " --> pdb=" O ILE A 310 " (cutoff:3.500A) removed outlier: 8.039A pdb=" N PHE A 312 " --> pdb=" O PHE A 275 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N PHE A 277 " --> pdb=" O PHE A 312 " (cutoff:3.500A) removed outlier: 8.565A pdb=" N ASP A 314 " --> pdb=" O PHE A 277 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N ILE A 279 " --> pdb=" O ASP A 314 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N ALA A 309 " --> pdb=" O VAL A 352 " (cutoff:3.500A) removed outlier: 8.553A pdb=" N ILE A 354 " --> pdb=" O ALA A 309 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ILE A 311 " --> pdb=" O ILE A 354 " (cutoff:3.500A) removed outlier: 8.438A pdb=" N ALA A 356 " --> pdb=" O ILE A 311 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N ILE A 313 " --> pdb=" O ALA A 356 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR A 357 " --> pdb=" O MET A 253 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 548 through 552 removed outlier: 3.637A pdb=" N THR A 633 " --> pdb=" O PHE A 526 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 48 through 51 Processing sheet with id=AA6, first strand: chain 'B' and resid 119 through 120 removed outlier: 7.089A pdb=" N LYS B 119 " --> pdb=" O VAL B 185 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 161 through 166 removed outlier: 6.204A pdb=" N VAL B 175 " --> pdb=" O LEU B 127 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N LEU B 127 " --> pdb=" O VAL B 175 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 275 through 278 removed outlier: 6.398A pdb=" N PHE B 275 " --> pdb=" O ILE B 310 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N PHE B 312 " --> pdb=" O PHE B 275 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N PHE B 277 " --> pdb=" O PHE B 312 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA B 309 " --> pdb=" O VAL B 352 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N ILE B 354 " --> pdb=" O ALA B 309 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N ILE B 311 " --> pdb=" O ILE B 354 " (cutoff:3.500A) removed outlier: 7.875A pdb=" N ALA B 356 " --> pdb=" O ILE B 311 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N ILE B 313 " --> pdb=" O ALA B 356 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLY B 250 " --> pdb=" O ARG B 375 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N VAL B 377 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU B 252 " --> pdb=" O VAL B 377 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 548 through 552 removed outlier: 3.572A pdb=" N VAL B 583 " --> pdb=" O ASN B 548 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N VAL B 524 " --> pdb=" O GLY B 631 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 275 through 278 removed outlier: 6.046A pdb=" N PHE C 275 " --> pdb=" O ILE C 310 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N PHE C 312 " --> pdb=" O PHE C 275 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N PHE C 277 " --> pdb=" O PHE C 312 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N ALA C 309 " --> pdb=" O VAL C 352 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N ILE C 354 " --> pdb=" O ALA C 309 " (cutoff:3.500A) removed outlier: 6.312A pdb=" N ILE C 311 " --> pdb=" O ILE C 354 " (cutoff:3.500A) removed outlier: 8.072A pdb=" N ALA C 356 " --> pdb=" O ILE C 311 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N THR C 357 " --> pdb=" O MET C 253 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 524 through 527 Processing sheet with id=AB3, first strand: chain 'C' and resid 551 through 552 Processing sheet with id=AB4, first strand: chain 'D' and resid 275 through 279 removed outlier: 6.364A pdb=" N PHE D 275 " --> pdb=" O ILE D 310 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N PHE D 312 " --> pdb=" O PHE D 275 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N PHE D 277 " --> pdb=" O PHE D 312 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N ALA D 309 " --> pdb=" O VAL D 352 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ILE D 354 " --> pdb=" O ALA D 309 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ILE D 311 " --> pdb=" O ILE D 354 " (cutoff:3.500A) removed outlier: 7.857A pdb=" N ALA D 356 " --> pdb=" O ILE D 311 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ILE D 313 " --> pdb=" O ALA D 356 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR D 357 " --> pdb=" O MET D 253 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ARG D 375 " --> pdb=" O GLY D 250 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 548 through 553 removed outlier: 6.327A pdb=" N ASN D 548 " --> pdb=" O VAL D 583 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N PHE D 585 " --> pdb=" O ASN D 548 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ILE D 550 " --> pdb=" O PHE D 585 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N ASP D 587 " --> pdb=" O ILE D 550 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N VAL D 552 " --> pdb=" O ASP D 587 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 275 through 279 removed outlier: 3.895A pdb=" N ALA E 356 " --> pdb=" O ILE E 313 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N MET E 253 " --> pdb=" O ALA E 355 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR E 357 " --> pdb=" O MET E 253 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N GLY E 250 " --> pdb=" O ARG E 375 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N VAL E 377 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N LEU E 252 " --> pdb=" O VAL E 377 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 548 through 552 removed outlier: 3.941A pdb=" N VAL E 583 " --> pdb=" O ASN E 548 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 275 through 278 removed outlier: 6.982A pdb=" N PHE F 275 " --> pdb=" O ILE F 310 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N PHE F 312 " --> pdb=" O PHE F 275 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N PHE F 277 " --> pdb=" O PHE F 312 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA F 309 " --> pdb=" O ASN F 350 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL F 352 " --> pdb=" O ALA F 309 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N LEU F 252 " --> pdb=" O VAL F 377 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 548 through 552 removed outlier: 3.615A pdb=" N VAL F 524 " --> pdb=" O VAL F 629 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 236 through 239 removed outlier: 3.657A pdb=" N HIS G 236 " --> pdb=" O ILE G 277 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLY G 276 " --> pdb=" O TYR G 270 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N TYR G 264 " --> pdb=" O GLU G 282 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ILE G 284 " --> pdb=" O TYR G 262 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TYR G 262 " --> pdb=" O ILE G 284 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLY G 323 " --> pdb=" O MET G 263 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLY G 265 " --> pdb=" O ARG G 321 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N ARG G 321 " --> pdb=" O GLY G 265 " (cutoff:3.500A) removed outlier: 9.242A pdb=" N VAL G 382 " --> pdb=" O SER G 320 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ILE G 322 " --> pdb=" O VAL G 382 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N CYS G 384 " --> pdb=" O ILE G 322 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N LEU G 324 " --> pdb=" O CYS G 384 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N ILE G 386 " --> pdb=" O LEU G 324 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N PHE G 326 " --> pdb=" O ILE G 386 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 290 through 291 Processing sheet with id=AC3, first strand: chain 'G' and resid 422 through 424 Processing sheet with id=AC4, first strand: chain 'G' and resid 441 through 442 Processing sheet with id=AC5, first strand: chain 'G' and resid 470 through 471 Processing sheet with id=AC6, first strand: chain 'J' and resid 112 through 116 Processing sheet with id=AC7, first strand: chain 'K' and resid 212 through 215 removed outlier: 6.337A pdb=" N PHE K 204 " --> pdb=" O LEU K 267 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N LEU K 269 " --> pdb=" O PHE K 204 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N LYS K 206 " --> pdb=" O LEU K 269 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N PHE K 245 " --> pdb=" O LYS K 248 " (cutoff:3.500A) 1608 hydrogen bonds defined for protein. 4524 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 6.51 Time building geometry restraints manager: 2.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 11585 1.34 - 1.46: 5476 1.46 - 1.58: 17425 1.58 - 1.69: 45 1.69 - 1.81: 288 Bond restraints: 34819 Sorted by residual: bond pdb=" C4 ADP E 901 " pdb=" C5 ADP E 901 " ideal model delta sigma weight residual 1.490 1.379 0.111 2.00e-02 2.50e+03 3.06e+01 bond pdb=" C4 ADP A 902 " pdb=" C5 ADP A 902 " ideal model delta sigma weight residual 1.490 1.380 0.110 2.00e-02 2.50e+03 3.04e+01 bond pdb=" C4 ADP C 902 " pdb=" C5 ADP C 902 " ideal model delta sigma weight residual 1.490 1.381 0.109 2.00e-02 2.50e+03 2.99e+01 bond pdb=" C4 ADP B 902 " pdb=" C5 ADP B 902 " ideal model delta sigma weight residual 1.490 1.381 0.109 2.00e-02 2.50e+03 2.99e+01 bond pdb=" C4 ADP E 902 " pdb=" C5 ADP E 902 " ideal model delta sigma weight residual 1.490 1.381 0.109 2.00e-02 2.50e+03 2.98e+01 ... (remaining 34814 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.72: 46837 5.72 - 11.44: 234 11.44 - 17.17: 33 17.17 - 22.89: 6 22.89 - 28.61: 1 Bond angle restraints: 47111 Sorted by residual: angle pdb=" C GLU E 331 " pdb=" N ARG E 332 " pdb=" CA ARG E 332 " ideal model delta sigma weight residual 120.54 140.12 -19.58 1.35e+00 5.49e-01 2.10e+02 angle pdb=" C MET B 229 " pdb=" N VAL B 230 " pdb=" CA VAL B 230 " ideal model delta sigma weight residual 120.88 137.37 -16.49 1.22e+00 6.72e-01 1.83e+02 angle pdb=" C ASP B 314 " pdb=" N GLU B 315 " pdb=" CA GLU B 315 " ideal model delta sigma weight residual 122.82 140.42 -17.60 1.42e+00 4.96e-01 1.54e+02 angle pdb=" C ARG B 672 " pdb=" N LYS B 673 " pdb=" CA LYS B 673 " ideal model delta sigma weight residual 120.29 137.76 -17.47 1.42e+00 4.96e-01 1.51e+02 angle pdb=" C ILE E 639 " pdb=" N ASP E 640 " pdb=" CA ASP E 640 " ideal model delta sigma weight residual 121.80 150.41 -28.61 2.44e+00 1.68e-01 1.37e+02 ... (remaining 47106 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.10: 21185 33.10 - 66.21: 181 66.21 - 99.31: 6 99.31 - 132.41: 16 132.41 - 165.52: 5 Dihedral angle restraints: 21393 sinusoidal: 8851 harmonic: 12542 Sorted by residual: dihedral pdb=" CA ALA F 307 " pdb=" C ALA F 307 " pdb=" N PRO F 308 " pdb=" CA PRO F 308 " ideal model delta harmonic sigma weight residual 180.00 137.12 42.88 0 5.00e+00 4.00e-02 7.36e+01 dihedral pdb=" C2' ADP E 901 " pdb=" C1' ADP E 901 " pdb=" N9 ADP E 901 " pdb=" C4 ADP E 901 " ideal model delta sinusoidal sigma weight residual 91.55 -102.94 -165.52 1 2.00e+01 2.50e-03 4.72e+01 dihedral pdb=" C2' ADP A 902 " pdb=" C1' ADP A 902 " pdb=" N9 ADP A 902 " pdb=" C4 ADP A 902 " ideal model delta sinusoidal sigma weight residual 91.55 -122.76 -145.69 1 2.00e+01 2.50e-03 4.38e+01 ... (remaining 21390 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.348: 5176 0.348 - 0.695: 63 0.695 - 1.043: 0 1.043 - 1.391: 13 1.391 - 1.738: 54 Chirality restraints: 5306 Sorted by residual: chirality pdb=" CG LEU J 115 " pdb=" CB LEU J 115 " pdb=" CD1 LEU J 115 " pdb=" CD2 LEU J 115 " both_signs ideal model delta sigma weight residual False -2.59 -0.85 -1.74 2.00e-01 2.50e+01 7.55e+01 chirality pdb=" CG LEU F 558 " pdb=" CB LEU F 558 " pdb=" CD1 LEU F 558 " pdb=" CD2 LEU F 558 " both_signs ideal model delta sigma weight residual False -2.59 -0.87 -1.72 2.00e-01 2.50e+01 7.40e+01 chirality pdb=" CG LEU E 234 " pdb=" CB LEU E 234 " pdb=" CD1 LEU E 234 " pdb=" CD2 LEU E 234 " both_signs ideal model delta sigma weight residual False -2.59 -0.88 -1.71 2.00e-01 2.50e+01 7.33e+01 ... (remaining 5303 not shown) Planarity restraints: 6138 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU B 329 " 0.010 2.00e-02 2.50e+03 1.94e-02 3.77e+00 pdb=" C GLU B 329 " -0.034 2.00e-02 2.50e+03 pdb=" O GLU B 329 " 0.013 2.00e-02 2.50e+03 pdb=" N VAL B 330 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS G 506 " 0.008 2.00e-02 2.50e+03 1.71e-02 2.93e+00 pdb=" C LYS G 506 " -0.030 2.00e-02 2.50e+03 pdb=" O LYS G 506 " 0.011 2.00e-02 2.50e+03 pdb=" N TYR G 507 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER F 294 " 0.008 2.00e-02 2.50e+03 1.55e-02 2.42e+00 pdb=" C SER F 294 " -0.027 2.00e-02 2.50e+03 pdb=" O SER F 294 " 0.010 2.00e-02 2.50e+03 pdb=" N ASN F 295 " 0.009 2.00e-02 2.50e+03 ... (remaining 6135 not shown) Histogram of nonbonded interaction distances: 1.93 - 2.53: 372 2.53 - 3.12: 29065 3.12 - 3.71: 52584 3.71 - 4.31: 69264 4.31 - 4.90: 118291 Nonbonded interactions: 269576 Sorted by model distance: nonbonded pdb=" OG SER D 559 " pdb=" O GLU D 564 " model vdw 1.934 3.040 nonbonded pdb=" OG1 THR D 754 " pdb=" OE1 GLU D 756 " model vdw 1.941 3.040 nonbonded pdb=" OG1 THR B 66 " pdb=" O CYS B 115 " model vdw 1.991 3.040 nonbonded pdb=" OG SER B 286 " pdb=" OE1 GLU B 291 " model vdw 1.992 3.040 nonbonded pdb=" OG1 THR D 262 " pdb=" O2G ATP D 901 " model vdw 2.002 3.040 ... (remaining 269571 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 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 33 through 440 or resid 447 through 902)) selection = (chain 'B' and resid 33 through 902) } ncs_group { reference = (chain 'C' and (resid 207 through 440 or resid 447 through 786 or resid 902)) selection = (chain 'D' and (resid 207 through 786 or resid 902)) selection = (chain 'E' and (resid 207 through 786 or resid 902)) selection = (chain 'F' and (resid 207 through 786 or resid 902)) } ncs_group { reference = chain 'J' selection = chain 'K' } 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=0.00 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: 4.710 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 0.580 Check model and map are aligned: 0.110 Set scattering table: 0.080 Process input model: 30.990 Find NCS groups from input model: 0.860 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:1.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 38.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 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 : 0.006 0.901 34830 Z= 0.520 Angle : 0.956 28.610 47117 Z= 0.487 Chirality : 0.188 1.738 5306 Planarity : 0.003 0.032 6138 Dihedral : 10.760 165.517 13269 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.15 % Favored : 94.81 % Rotamer: Outliers : 0.79 % Allowed : 4.13 % Favored : 95.08 % Cbeta Deviations : 0.25 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.53 (0.14), residues: 4274 helix: 2.26 (0.12), residues: 1991 sheet: -0.24 (0.23), residues: 551 loop : 0.04 (0.16), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG I 42 TYR 0.017 0.001 TYR G 507 PHE 0.014 0.001 PHE G 248 TRP 0.006 0.001 TRP G 252 HIS 0.005 0.001 HIS G 236 Details of bonding type rmsd/Z covalent geometry : bond 0.00377 / 0.17 (34819) covalent geometry : angle 0.95548 / 0.49 (47111) hydrogen bonds : bond 0.14311 / 9.77 ( 1608) hydrogen bonds : angle 5.27937 / 3.77 ( 4524) metal coordination : bond 0.08175 / 4.13 ( 8) metal coordination : angle 2.87735 / 1.65 ( 6) Misc. bond : bond 0.52600 / 27.64 ( 3) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 630 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 601 time to evaluate : 0.937 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 176 VAL cc_start: 0.7303 (t) cc_final: 0.7019 (t) REVERT: A 561 TRP cc_start: 0.3407 (t-100) cc_final: 0.3132 (t-100) REVERT: A 641 PRO cc_start: 0.8458 (Cg_exo) cc_final: 0.7955 (Cg_endo) REVERT: A 763 LYS cc_start: 0.7770 (mttt) cc_final: 0.7066 (tppt) REVERT: B 115 CYS cc_start: 0.3423 (t) cc_final: 0.3218 (t) REVERT: B 168 MET cc_start: 0.6819 (tpt) cc_final: 0.5415 (ppp) REVERT: B 341 LEU cc_start: 0.8851 (mt) cc_final: 0.8602 (mt) REVERT: B 784 MET cc_start: 0.6987 (mmm) cc_final: 0.6629 (tmm) REVERT: C 331 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7553 (mt-10) REVERT: C 361 ASN cc_start: 0.8217 (t0) cc_final: 0.7914 (t0) REVERT: C 587 ASP cc_start: 0.7341 (t0) cc_final: 0.6743 (t0) REVERT: D 254 TYR cc_start: 0.8607 (p90) cc_final: 0.8342 (p90) REVERT: D 359 ARG cc_start: 0.8216 (mtm110) cc_final: 0.7924 (mtp85) REVERT: D 361 ASN cc_start: 0.7405 (p0) cc_final: 0.6970 (p0) REVERT: D 515 LYS cc_start: 0.8835 (mtpp) cc_final: 0.8555 (tmtt) REVERT: D 575 LYS cc_start: 0.8083 (mttt) cc_final: 0.7807 (mmmm) REVERT: D 646 PRO cc_start: 0.8330 (Cg_exo) cc_final: 0.8039 (Cg_endo) REVERT: E 208 MET cc_start: 0.5902 (tpt) cc_final: 0.4939 (mpp) REVERT: E 339 LEU cc_start: 0.8933 (mp) cc_final: 0.8689 (mt) REVERT: E 644 LEU cc_start: 0.8823 (mm) cc_final: 0.8421 (pp) REVERT: E 775 ARG cc_start: 0.8676 (tmm-80) cc_final: 0.8345 (ttm110) REVERT: E 784 MET cc_start: 0.8073 (mmp) cc_final: 0.7660 (tmm) REVERT: F 587 ASP cc_start: 0.8303 (t0) cc_final: 0.7721 (t0) REVERT: F 753 ILE cc_start: 0.7468 (mp) cc_final: 0.7160 (mt) REVERT: G 208 HIS cc_start: 0.8681 (p-80) cc_final: 0.7960 (p-80) REVERT: G 211 TRP cc_start: 0.8497 (t-100) cc_final: 0.7915 (t-100) REVERT: G 218 LYS cc_start: 0.8698 (ptmt) cc_final: 0.8377 (ptpp) REVERT: I 33 LYS cc_start: 0.8274 (mtmm) cc_final: 0.7290 (mmmt) REVERT: K 204 PHE cc_start: 0.7715 (m-80) cc_final: 0.7367 (m-80) REVERT: K 205 VAL cc_start: 0.7821 (t) cc_final: 0.7612 (m) outliers start: 29 outliers final: 9 residues processed: 617 average time/residue: 0.2415 time to fit residues: 227.7658 Evaluate side-chains 336 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 327 time to evaluate : 1.315 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 502 GLN Chi-restraints excluded: chain G residue 531 LEU Chi-restraints excluded: chain H residue 284 THR Chi-restraints excluded: chain J residue 122 THR Chi-restraints excluded: chain K residue 252 ASP Chi-restraints excluded: chain K residue 264 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 197 optimal weight: 8.9990 chunk 388 optimal weight: 0.9990 chunk 215 optimal weight: 3.9990 chunk 20 optimal weight: 0.7980 chunk 132 optimal weight: 8.9990 chunk 261 optimal weight: 1.9990 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 0.8980 chunk 401 optimal weight: 1.9990 chunk 424 optimal weight: 0.9990 chunk 155 optimal weight: 0.6980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 670 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 46 ASN C 612 ASN C 622 ASN D 100 ASN ** D 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 509 HIS F 613 GLN F 782 GLN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 362 GLN G 497 GLN J 125 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4206 r_free = 0.4206 target = 0.138022 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.095636 restraints weight = 91869.370| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.095380 restraints weight = 53622.570| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.096736 restraints weight = 38241.572| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.096977 restraints weight = 29793.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.097242 restraints weight = 28346.688| |-----------------------------------------------------------------------------| r_work (final): 0.3553 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7941 moved from start: 0.2047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 34830 Z= 0.147 Angle : 0.666 10.755 47117 Z= 0.324 Chirality : 0.045 0.182 5306 Planarity : 0.004 0.041 6138 Dihedral : 9.061 154.920 4793 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.66 % Favored : 95.27 % Rotamer: Outliers : 1.88 % Allowed : 8.86 % Favored : 89.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.26 (0.14), residues: 4274 helix: 1.86 (0.12), residues: 2021 sheet: -0.07 (0.23), residues: 529 loop : -0.01 (0.16), residues: 1724 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG E 323 TYR 0.027 0.001 TYR G 507 PHE 0.015 0.001 PHE B 162 TRP 0.013 0.001 TRP C 561 HIS 0.014 0.001 HIS F 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00330 / 0.15 (34819) covalent geometry : angle 0.66559 / 0.32 (47111) hydrogen bonds : bond 0.03982 / 2.69 ( 1608) hydrogen bonds : angle 4.55487 / 3.21 ( 4524) metal coordination : bond 0.02122 / 0.93 ( 8) metal coordination : angle 2.81801 / 1.77 ( 6) Misc. bond : bond 0.00166 / 0.09 ( 3) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 385 time to evaluate : 1.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 323 ARG cc_start: 0.8280 (ttt180) cc_final: 0.7484 (mmm-85) REVERT: A 619 ASP cc_start: 0.8870 (t0) cc_final: 0.8658 (t0) REVERT: A 763 LYS cc_start: 0.7548 (mttt) cc_final: 0.7132 (tppt) REVERT: B 37 LEU cc_start: 0.8677 (mp) cc_final: 0.8366 (pp) REVERT: B 168 MET cc_start: 0.7137 (tpt) cc_final: 0.5627 (ppp) REVERT: B 287 LYS cc_start: 0.8947 (tttm) cc_final: 0.8732 (tttm) REVERT: B 480 GLU cc_start: 0.8387 (pm20) cc_final: 0.8021 (pm20) REVERT: B 784 MET cc_start: 0.7366 (mmm) cc_final: 0.6972 (tmm) REVERT: C 285 MET cc_start: 0.8536 (mmm) cc_final: 0.8303 (mmm) REVERT: C 331 GLU cc_start: 0.8306 (mt-10) cc_final: 0.7973 (mt-10) REVERT: C 361 ASN cc_start: 0.8297 (t0) cc_final: 0.7990 (t0) REVERT: C 480 GLU cc_start: 0.6825 (mp0) cc_final: 0.6548 (mp0) REVERT: C 574 ASP cc_start: 0.8201 (t0) cc_final: 0.7887 (t0) REVERT: C 618 MET cc_start: 0.8478 (tmm) cc_final: 0.7897 (tmm) REVERT: C 699 TYR cc_start: 0.9071 (t80) cc_final: 0.8830 (t80) REVERT: D 75 LYS cc_start: 0.7469 (mmmm) cc_final: 0.7048 (tptt) REVERT: D 100 ASN cc_start: 0.7906 (OUTLIER) cc_final: 0.7521 (p0) REVERT: D 285 MET cc_start: 0.8245 (tpp) cc_final: 0.7866 (tmm) REVERT: D 359 ARG cc_start: 0.8354 (mtm110) cc_final: 0.7900 (mtp85) REVERT: D 361 ASN cc_start: 0.7504 (p0) cc_final: 0.6932 (p0) REVERT: D 515 LYS cc_start: 0.8850 (mtpp) cc_final: 0.8633 (tmtt) REVERT: D 646 PRO cc_start: 0.8443 (Cg_exo) cc_final: 0.8113 (Cg_endo) REVERT: E 208 MET cc_start: 0.6523 (tpt) cc_final: 0.5238 (mpp) REVERT: E 282 PRO cc_start: 0.7807 (Cg_exo) cc_final: 0.7538 (Cg_endo) REVERT: E 621 MET cc_start: 0.6302 (ttm) cc_final: 0.5840 (ttm) REVERT: E 762 MET cc_start: 0.7250 (OUTLIER) cc_final: 0.6677 (tpp) REVERT: E 775 ARG cc_start: 0.8764 (tmm-80) cc_final: 0.8248 (ttm110) REVERT: E 784 MET cc_start: 0.8145 (mmp) cc_final: 0.7897 (mmp) REVERT: F 280 ASN cc_start: 0.7472 (m-40) cc_final: 0.7172 (t0) REVERT: G 115 GLU cc_start: 0.8297 (pm20) cc_final: 0.7883 (pm20) REVERT: G 156 LYS cc_start: 0.8578 (tppt) cc_final: 0.8342 (mmtm) REVERT: G 211 TRP cc_start: 0.8401 (t-100) cc_final: 0.8009 (t-100) REVERT: G 218 LYS cc_start: 0.8780 (ptmt) cc_final: 0.8347 (ptpp) REVERT: G 553 LYS cc_start: 0.7401 (ttpp) cc_final: 0.7144 (ttpt) REVERT: I 33 LYS cc_start: 0.8212 (mtmm) cc_final: 0.7174 (mmmt) REVERT: K 204 PHE cc_start: 0.8187 (m-80) cc_final: 0.7914 (m-80) outliers start: 69 outliers final: 29 residues processed: 434 average time/residue: 0.2013 time to fit residues: 141.7660 Evaluate side-chains 340 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 309 time to evaluate : 1.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 168 MET Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 519 SER Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 221 LYS Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 519 SER Chi-restraints excluded: chain C residue 558 LEU Chi-restraints excluded: chain C residue 755 LYS Chi-restraints excluded: chain D residue 100 ASN Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 572 ILE Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 762 MET Chi-restraints excluded: chain F residue 552 VAL Chi-restraints excluded: chain F residue 621 MET Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 396 ILE Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 234 optimal weight: 4.9990 chunk 410 optimal weight: 2.9990 chunk 115 optimal weight: 0.9980 chunk 422 optimal weight: 0.9990 chunk 206 optimal weight: 2.9990 chunk 4 optimal weight: 6.9990 chunk 45 optimal weight: 6.9990 chunk 280 optimal weight: 0.7980 chunk 396 optimal weight: 0.6980 chunk 86 optimal weight: 10.0000 chunk 67 optimal weight: 9.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 670 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 ASN D 295 ASN F 358 ASN F 394 HIS ** F 509 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN ** K 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4194 r_free = 0.4194 target = 0.130402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.094803 restraints weight = 89537.084| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.094594 restraints weight = 45875.122| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.094751 restraints weight = 35175.106| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.095080 restraints weight = 33609.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.095478 restraints weight = 28986.425| |-----------------------------------------------------------------------------| r_work (final): 0.3560 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.2406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 34830 Z= 0.157 Angle : 0.618 8.337 47117 Z= 0.301 Chirality : 0.043 0.161 5306 Planarity : 0.004 0.053 6138 Dihedral : 8.391 148.966 4780 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.47 % Favored : 95.48 % Rotamer: Outliers : 1.77 % Allowed : 10.76 % Favored : 87.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.10 (0.13), residues: 4274 helix: 1.75 (0.12), residues: 2011 sheet: -0.17 (0.23), residues: 545 loop : -0.10 (0.16), residues: 1718 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG E 372 TYR 0.023 0.001 TYR G 507 PHE 0.016 0.001 PHE G 248 TRP 0.010 0.001 TRP G 252 HIS 0.016 0.001 HIS F 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00368 / 0.16 (34819) covalent geometry : angle 0.61764 / 0.30 (47111) hydrogen bonds : bond 0.03691 / 2.51 ( 1608) hydrogen bonds : angle 4.40942 / 3.11 ( 4524) metal coordination : bond 0.01555 / 0.73 ( 8) metal coordination : angle 2.20663 / 1.14 ( 6) Misc. bond : bond 0.00215 / 0.11 ( 3) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 386 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 321 time to evaluate : 1.202 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 323 ARG cc_start: 0.8287 (ttt180) cc_final: 0.7754 (tpp-160) REVERT: A 763 LYS cc_start: 0.7467 (mttt) cc_final: 0.7148 (tppt) REVERT: B 24 THR cc_start: 0.8839 (OUTLIER) cc_final: 0.8537 (t) REVERT: B 113 HIS cc_start: 0.7276 (t70) cc_final: 0.6965 (t-90) REVERT: B 168 MET cc_start: 0.7135 (tpt) cc_final: 0.5722 (ppp) REVERT: B 183 TYR cc_start: 0.5850 (p90) cc_final: 0.5303 (p90) REVERT: B 345 MET cc_start: 0.8304 (ptm) cc_final: 0.7980 (ttp) REVERT: B 480 GLU cc_start: 0.8460 (pm20) cc_final: 0.8046 (pm20) REVERT: B 784 MET cc_start: 0.7515 (mmm) cc_final: 0.7134 (tmm) REVERT: C 285 MET cc_start: 0.8457 (mmm) cc_final: 0.8174 (mmm) REVERT: C 331 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7824 (mt-10) REVERT: C 361 ASN cc_start: 0.8223 (t0) cc_final: 0.7954 (t0) REVERT: C 480 GLU cc_start: 0.6876 (mp0) cc_final: 0.6601 (mp0) REVERT: C 561 TRP cc_start: 0.7367 (t60) cc_final: 0.7022 (t60) REVERT: C 574 ASP cc_start: 0.8224 (t0) cc_final: 0.7905 (t0) REVERT: C 618 MET cc_start: 0.8301 (tmm) cc_final: 0.7853 (tmm) REVERT: C 621 MET cc_start: 0.7065 (pmm) cc_final: 0.6775 (pmm) REVERT: C 699 TYR cc_start: 0.9030 (t80) cc_final: 0.8806 (t80) REVERT: D 75 LYS cc_start: 0.7543 (mmmm) cc_final: 0.7071 (tptt) REVERT: D 285 MET cc_start: 0.8350 (tpp) cc_final: 0.7956 (tmm) REVERT: D 359 ARG cc_start: 0.8293 (mtm110) cc_final: 0.8008 (mtp85) REVERT: D 361 ASN cc_start: 0.7395 (p0) cc_final: 0.6920 (p0) REVERT: D 646 PRO cc_start: 0.8422 (Cg_exo) cc_final: 0.8099 (Cg_endo) REVERT: E 208 MET cc_start: 0.6426 (tpt) cc_final: 0.5200 (mpp) REVERT: E 223 MET cc_start: 0.8574 (tpp) cc_final: 0.8168 (tpp) REVERT: E 282 PRO cc_start: 0.7441 (Cg_exo) cc_final: 0.7165 (Cg_endo) REVERT: E 304 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8099 (mp0) REVERT: E 676 LEU cc_start: 0.8580 (pt) cc_final: 0.7992 (tp) REVERT: E 762 MET cc_start: 0.7291 (OUTLIER) cc_final: 0.6589 (tpp) REVERT: E 775 ARG cc_start: 0.8728 (tmm-80) cc_final: 0.8215 (ttm110) REVERT: E 784 MET cc_start: 0.8149 (mmp) cc_final: 0.7910 (mmp) REVERT: G 218 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8406 (ptpp) REVERT: I 33 LYS cc_start: 0.8261 (mtmm) cc_final: 0.7207 (mmmt) REVERT: K 204 PHE cc_start: 0.8159 (m-80) cc_final: 0.7868 (m-80) outliers start: 65 outliers final: 31 residues processed: 374 average time/residue: 0.1886 time to fit residues: 116.2673 Evaluate side-chains 320 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 286 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 168 MET Chi-restraints excluded: chain A residue 519 SER Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 221 LYS Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain E residue 272 THR Chi-restraints excluded: chain E residue 304 GLU Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 762 MET Chi-restraints excluded: chain F residue 253 MET Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 621 MET Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 325 ILE Chi-restraints excluded: chain G residue 396 ILE Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain J residue 101 MET Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 213 ILE Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 38 optimal weight: 3.9990 chunk 83 optimal weight: 20.0000 chunk 281 optimal weight: 10.0000 chunk 363 optimal weight: 0.7980 chunk 226 optimal weight: 10.0000 chunk 164 optimal weight: 6.9990 chunk 177 optimal weight: 10.0000 chunk 329 optimal weight: 6.9990 chunk 157 optimal weight: 3.9990 chunk 150 optimal weight: 4.9990 chunk 86 optimal weight: 20.0000 overall best weight: 4.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 670 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 161 HIS B 209 ASN ** B 512 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 638 GLN B 718 GLN ** C 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 100 ASN ** D 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 236 HIS D 270 ASN D 327 ASN ** F 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 358 ASN F 634 ASN F 670 GLN G 170 HIS ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 305 ASN G 468 HIS G 497 GLN G 570 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4126 r_free = 0.4126 target = 0.127832 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.089400 restraints weight = 89509.884| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.089053 restraints weight = 54852.785| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.089247 restraints weight = 42345.044| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.089524 restraints weight = 40501.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.089837 restraints weight = 34141.748| |-----------------------------------------------------------------------------| r_work (final): 0.3436 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.3056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.121 34830 Z= 0.398 Angle : 0.844 12.121 47117 Z= 0.425 Chirality : 0.051 0.254 5306 Planarity : 0.006 0.065 6138 Dihedral : 8.463 148.130 4780 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.32 % Favored : 93.59 % Rotamer: Outliers : 3.42 % Allowed : 12.07 % Favored : 84.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.19 (0.13), residues: 4274 helix: 0.94 (0.11), residues: 2012 sheet: -0.63 (0.23), residues: 536 loop : -0.47 (0.16), residues: 1726 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.023 0.001 ARG A 169 TYR 0.036 0.002 TYR G 507 PHE 0.027 0.003 PHE G 326 TRP 0.020 0.002 TRP A 486 HIS 0.014 0.002 HIS G 236 Details of bonding type rmsd/Z covalent geometry : bond 0.00937 / 0.40 (34819) covalent geometry : angle 0.84319 / 0.43 (47111) hydrogen bonds : bond 0.05274 / 3.57 ( 1608) hydrogen bonds : angle 5.12132 / 3.62 ( 4524) metal coordination : bond 0.04424 / 2.08 ( 8) metal coordination : angle 2.37923 / 1.32 ( 6) Misc. bond : bond 0.00187 / 0.09 ( 3) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 407 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 281 time to evaluate : 1.202 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: A 314 ASP cc_start: 0.8666 (t0) cc_final: 0.8454 (t0) REVERT: A 398 MET cc_start: 0.8329 (mtm) cc_final: 0.8079 (mtt) REVERT: B 24 THR cc_start: 0.8894 (OUTLIER) cc_final: 0.8654 (t) REVERT: B 26 ILE cc_start: 0.8177 (OUTLIER) cc_final: 0.7881 (tp) REVERT: B 113 HIS cc_start: 0.7051 (t70) cc_final: 0.6676 (t-90) REVERT: B 168 MET cc_start: 0.7385 (tpt) cc_final: 0.5896 (ppp) REVERT: B 332 ARG cc_start: 0.7294 (ttm110) cc_final: 0.7094 (ttm110) REVERT: B 345 MET cc_start: 0.8664 (ptm) cc_final: 0.8434 (ttp) REVERT: B 784 MET cc_start: 0.7463 (mmm) cc_final: 0.7031 (tmm) REVERT: C 285 MET cc_start: 0.8617 (mmm) cc_final: 0.8328 (mmm) REVERT: C 298 LYS cc_start: 0.8569 (mttt) cc_final: 0.7870 (pttp) REVERT: C 331 GLU cc_start: 0.8411 (mt-10) cc_final: 0.7809 (mt-10) REVERT: C 561 TRP cc_start: 0.7468 (t60) cc_final: 0.7187 (t60) REVERT: C 592 ILE cc_start: 0.7749 (tp) cc_final: 0.7437 (tp) REVERT: C 618 MET cc_start: 0.8342 (tmm) cc_final: 0.7910 (tmm) REVERT: D 254 TYR cc_start: 0.8754 (p90) cc_final: 0.8444 (p90) REVERT: D 359 ARG cc_start: 0.8470 (mtm110) cc_final: 0.8002 (mtp-110) REVERT: D 646 PRO cc_start: 0.8669 (Cg_exo) cc_final: 0.8415 (Cg_endo) REVERT: E 208 MET cc_start: 0.6413 (tpt) cc_final: 0.5024 (mpp) REVERT: E 282 PRO cc_start: 0.7445 (Cg_exo) cc_final: 0.7055 (Cg_endo) REVERT: E 676 LEU cc_start: 0.8548 (pt) cc_final: 0.7945 (tp) REVERT: E 775 ARG cc_start: 0.8645 (tmm-80) cc_final: 0.8152 (ttm110) REVERT: E 784 MET cc_start: 0.8143 (mmp) cc_final: 0.7902 (mmp) REVERT: F 254 TYR cc_start: 0.8125 (OUTLIER) cc_final: 0.7665 (p90) REVERT: G 218 LYS cc_start: 0.8994 (ptmt) cc_final: 0.8510 (ptpp) REVERT: G 225 THR cc_start: 0.8639 (OUTLIER) cc_final: 0.8340 (t) REVERT: I 33 LYS cc_start: 0.8621 (mtmm) cc_final: 0.7601 (mmmt) REVERT: K 202 GLN cc_start: 0.5909 (OUTLIER) cc_final: 0.5526 (pm20) REVERT: K 204 PHE cc_start: 0.8239 (m-80) cc_final: 0.7963 (m-10) REVERT: K 216 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7642 (mp0) outliers start: 126 outliers final: 69 residues processed: 391 average time/residue: 0.1925 time to fit residues: 124.3702 Evaluate side-chains 329 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 254 time to evaluate : 0.978 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 168 MET Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 319 ILE Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 519 SER Chi-restraints excluded: chain B residue 24 THR Chi-restraints excluded: chain B residue 26 ILE Chi-restraints excluded: chain B residue 56 MET Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 221 LYS Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 406 LEU Chi-restraints excluded: chain B residue 433 ILE Chi-restraints excluded: chain B residue 519 SER Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 450 GLU Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 502 THR Chi-restraints excluded: chain C residue 611 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 278 LEU Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 342 MET Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 653 ILE Chi-restraints excluded: chain E residue 304 GLU Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain E residue 588 GLU Chi-restraints excluded: chain E residue 592 ILE Chi-restraints excluded: chain E residue 683 THR Chi-restraints excluded: chain F residue 254 TYR Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain G residue 157 GLU Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 197 ASP Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 255 THR Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 325 ILE Chi-restraints excluded: chain G residue 367 ASN Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 396 ILE Chi-restraints excluded: chain G residue 409 VAL Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 502 GLN Chi-restraints excluded: chain G residue 526 ASN Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain J residue 136 ILE Chi-restraints excluded: chain J residue 166 THR Chi-restraints excluded: chain K residue 202 GLN Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 216 GLU Chi-restraints excluded: chain K residue 264 GLU Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 405 optimal weight: 0.9980 chunk 252 optimal weight: 2.9990 chunk 307 optimal weight: 1.9990 chunk 53 optimal weight: 3.9990 chunk 361 optimal weight: 2.9990 chunk 371 optimal weight: 0.6980 chunk 48 optimal weight: 1.9990 chunk 391 optimal weight: 0.3980 chunk 268 optimal weight: 0.0970 chunk 189 optimal weight: 9.9990 chunk 358 optimal weight: 10.0000 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 209 ASN B 718 GLN C 361 ASN ** D 206 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 461 ASN F 238 GLN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4178 r_free = 0.4178 target = 0.129415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.091576 restraints weight = 88675.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.092020 restraints weight = 49801.822| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3575 r_free = 0.3575 target = 0.092860 restraints weight = 32733.476| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3579 r_free = 0.3579 target = 0.093100 restraints weight = 30974.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3582 r_free = 0.3582 target = 0.093247 restraints weight = 26344.207| |-----------------------------------------------------------------------------| r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7986 moved from start: 0.3089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 34830 Z= 0.130 Angle : 0.619 11.704 47117 Z= 0.301 Chirality : 0.043 0.194 5306 Planarity : 0.004 0.060 6138 Dihedral : 7.853 143.030 4780 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.42 % Favored : 95.55 % Rotamer: Outliers : 1.85 % Allowed : 14.54 % Favored : 83.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.74 (0.13), residues: 4274 helix: 1.42 (0.12), residues: 2012 sheet: -0.31 (0.23), residues: 538 loop : -0.27 (0.16), residues: 1724 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG F 375 TYR 0.031 0.001 TYR G 189 PHE 0.018 0.001 PHE G 248 TRP 0.020 0.001 TRP G 252 HIS 0.008 0.001 HIS F 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00290 / 0.13 (34819) covalent geometry : angle 0.61872 / 0.30 (47111) hydrogen bonds : bond 0.03652 / 2.47 ( 1608) hydrogen bonds : angle 4.47182 / 3.15 ( 4524) metal coordination : bond 0.01004 / 0.45 ( 8) metal coordination : angle 1.97516 / 1.38 ( 6) Misc. bond : bond 0.00093 / 0.04 ( 3) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 298 time to evaluate : 0.959 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: A 208 MET cc_start: 0.8353 (ttt) cc_final: 0.8105 (ttp) REVERT: A 359 ARG cc_start: 0.8097 (mmp80) cc_final: 0.7865 (mmp80) REVERT: A 560 MET cc_start: 0.7347 (mtt) cc_final: 0.6981 (mtt) REVERT: A 571 ASP cc_start: 0.8881 (t0) cc_final: 0.8314 (t0) REVERT: B 113 HIS cc_start: 0.7147 (t70) cc_final: 0.6892 (t-90) REVERT: B 168 MET cc_start: 0.7431 (tpt) cc_final: 0.5945 (ppp) REVERT: B 223 MET cc_start: 0.8684 (OUTLIER) cc_final: 0.8304 (tpt) REVERT: B 784 MET cc_start: 0.7538 (mmm) cc_final: 0.7267 (tmm) REVERT: C 285 MET cc_start: 0.8515 (mmm) cc_final: 0.8162 (mmm) REVERT: C 331 GLU cc_start: 0.8326 (mt-10) cc_final: 0.7733 (mt-10) REVERT: C 342 MET cc_start: 0.8812 (mmm) cc_final: 0.8525 (mmm) REVERT: C 480 GLU cc_start: 0.6893 (mp0) cc_final: 0.6552 (mp0) REVERT: C 561 TRP cc_start: 0.7409 (t60) cc_final: 0.7151 (t60) REVERT: C 592 ILE cc_start: 0.7671 (tp) cc_final: 0.7328 (tp) REVERT: C 618 MET cc_start: 0.8259 (tmm) cc_final: 0.7873 (tmm) REVERT: C 621 MET cc_start: 0.7546 (pmm) cc_final: 0.7289 (pmm) REVERT: D 254 TYR cc_start: 0.8659 (p90) cc_final: 0.8409 (p90) REVERT: D 359 ARG cc_start: 0.8356 (mtm110) cc_final: 0.7997 (mtp85) REVERT: D 617 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7702 (mt-10) REVERT: D 646 PRO cc_start: 0.8560 (Cg_exo) cc_final: 0.8281 (Cg_endo) REVERT: E 208 MET cc_start: 0.6559 (tpt) cc_final: 0.5179 (mpp) REVERT: E 282 PRO cc_start: 0.7278 (Cg_exo) cc_final: 0.6930 (Cg_endo) REVERT: E 573 PHE cc_start: 0.9098 (m-80) cc_final: 0.8794 (m-80) REVERT: E 676 LEU cc_start: 0.8611 (pt) cc_final: 0.8013 (tp) REVERT: E 762 MET cc_start: 0.7331 (tpt) cc_final: 0.6707 (tpp) REVERT: E 775 ARG cc_start: 0.8668 (tmm-80) cc_final: 0.8170 (ttm110) REVERT: E 784 MET cc_start: 0.8196 (mmp) cc_final: 0.7912 (mmp) REVERT: F 223 MET cc_start: 0.9166 (mmm) cc_final: 0.8866 (mmm) REVERT: G 218 LYS cc_start: 0.8908 (ptmt) cc_final: 0.8435 (ptpp) REVERT: I 33 LYS cc_start: 0.8344 (mtmm) cc_final: 0.7267 (mmmt) REVERT: K 204 PHE cc_start: 0.8088 (m-80) cc_final: 0.7364 (m-80) outliers start: 68 outliers final: 37 residues processed: 356 average time/residue: 0.1999 time to fit residues: 116.1876 Evaluate side-chains 308 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 270 time to evaluate : 1.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 221 LYS Chi-restraints excluded: chain B residue 223 MET Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 433 ILE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 278 LEU Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 588 GLU Chi-restraints excluded: chain F residue 404 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain F residue 750 VAL Chi-restraints excluded: chain G residue 157 GLU Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 396 ILE Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain H residue 238 MET Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 140 optimal weight: 0.8980 chunk 137 optimal weight: 7.9990 chunk 216 optimal weight: 3.9990 chunk 399 optimal weight: 3.9990 chunk 295 optimal weight: 0.0870 chunk 348 optimal weight: 3.9990 chunk 199 optimal weight: 0.9990 chunk 40 optimal weight: 0.9990 chunk 262 optimal weight: 7.9990 chunk 176 optimal weight: 0.6980 chunk 328 optimal weight: 0.9990 overall best weight: 0.7362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 209 ASN B 548 ASN C 361 ASN C 622 ASN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN K 268 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4180 r_free = 0.4180 target = 0.129541 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.093756 restraints weight = 88949.351| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.094423 restraints weight = 45391.591| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.094598 restraints weight = 32886.983| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.095028 restraints weight = 31125.711| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.095226 restraints weight = 27439.355| |-----------------------------------------------------------------------------| r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7933 moved from start: 0.3220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 34830 Z= 0.120 Angle : 0.598 9.383 47117 Z= 0.288 Chirality : 0.042 0.154 5306 Planarity : 0.004 0.059 6138 Dihedral : 7.339 138.051 4779 Min Nonbonded Distance : 2.343 Molprobity Statistics. All-atom Clashscore : 6.55 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.56 % Favored : 95.39 % Rotamer: Outliers : 1.79 % Allowed : 14.76 % Favored : 83.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.94 (0.13), residues: 4274 helix: 1.61 (0.12), residues: 2016 sheet: -0.24 (0.23), residues: 537 loop : -0.17 (0.16), residues: 1721 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 372 TYR 0.043 0.001 TYR G 189 PHE 0.014 0.001 PHE G 248 TRP 0.018 0.001 TRP G 252 HIS 0.007 0.001 HIS G 208 Details of bonding type rmsd/Z covalent geometry : bond 0.00271 / 0.12 (34819) covalent geometry : angle 0.59774 / 0.29 (47111) hydrogen bonds : bond 0.03260 / 2.19 ( 1608) hydrogen bonds : angle 4.26587 / 3.01 ( 4524) metal coordination : bond 0.00384 / 0.19 ( 8) metal coordination : angle 1.98043 / 1.09 ( 6) Misc. bond : bond 0.00021 / 0.01 ( 3) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 298 time to evaluate : 1.197 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: A 208 MET cc_start: 0.8403 (ttt) cc_final: 0.8165 (ttp) REVERT: A 245 ILE cc_start: 0.9202 (OUTLIER) cc_final: 0.8933 (pt) REVERT: A 560 MET cc_start: 0.7306 (mtt) cc_final: 0.6920 (mtt) REVERT: A 571 ASP cc_start: 0.8850 (t0) cc_final: 0.8299 (t0) REVERT: A 619 ASP cc_start: 0.8758 (t0) cc_final: 0.8511 (t0) REVERT: B 113 HIS cc_start: 0.7228 (t70) cc_final: 0.6773 (t-90) REVERT: B 168 MET cc_start: 0.7437 (tpt) cc_final: 0.6103 (ppp) REVERT: B 480 GLU cc_start: 0.8416 (pm20) cc_final: 0.7899 (pm20) REVERT: B 784 MET cc_start: 0.7556 (mmm) cc_final: 0.7218 (tmm) REVERT: C 285 MET cc_start: 0.8466 (mmm) cc_final: 0.8123 (mmm) REVERT: C 331 GLU cc_start: 0.8281 (mt-10) cc_final: 0.7611 (mt-10) REVERT: C 342 MET cc_start: 0.8777 (mmm) cc_final: 0.8524 (mmm) REVERT: C 592 ILE cc_start: 0.7652 (tp) cc_final: 0.7301 (tp) REVERT: C 618 MET cc_start: 0.8265 (tmm) cc_final: 0.7851 (tmm) REVERT: D 617 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7648 (mt-10) REVERT: D 646 PRO cc_start: 0.8565 (Cg_exo) cc_final: 0.8296 (Cg_endo) REVERT: E 208 MET cc_start: 0.6622 (tpt) cc_final: 0.5257 (mpp) REVERT: E 282 PRO cc_start: 0.7327 (Cg_exo) cc_final: 0.6978 (Cg_endo) REVERT: E 573 PHE cc_start: 0.9113 (m-80) cc_final: 0.8808 (m-80) REVERT: E 676 LEU cc_start: 0.8614 (pt) cc_final: 0.8037 (tp) REVERT: E 762 MET cc_start: 0.7254 (tpt) cc_final: 0.6656 (tpp) REVERT: E 775 ARG cc_start: 0.8645 (tmm-80) cc_final: 0.8174 (ttm110) REVERT: E 784 MET cc_start: 0.8201 (mmp) cc_final: 0.7904 (mmp) REVERT: F 223 MET cc_start: 0.9148 (mmm) cc_final: 0.8834 (mmm) REVERT: G 218 LYS cc_start: 0.8826 (ptmt) cc_final: 0.8349 (ptpp) REVERT: I 33 LYS cc_start: 0.8331 (mtmm) cc_final: 0.7302 (mmmt) REVERT: K 204 PHE cc_start: 0.7904 (m-80) cc_final: 0.7428 (m-80) outliers start: 66 outliers final: 39 residues processed: 353 average time/residue: 0.1977 time to fit residues: 114.3796 Evaluate side-chains 320 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 280 time to evaluate : 1.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 245 ILE Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 251 VAL Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 433 ILE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 571 ASP Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 229 MET Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain F residue 750 VAL Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 345 LYS Chi-restraints excluded: chain G residue 409 VAL Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 467 THR Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain K residue 252 ASP Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 299 optimal weight: 3.9990 chunk 409 optimal weight: 0.0070 chunk 321 optimal weight: 0.3980 chunk 57 optimal weight: 8.9990 chunk 95 optimal weight: 0.9990 chunk 116 optimal weight: 7.9990 chunk 240 optimal weight: 10.0000 chunk 319 optimal weight: 0.6980 chunk 59 optimal weight: 0.9990 chunk 18 optimal weight: 3.9990 chunk 90 optimal weight: 0.9990 overall best weight: 0.6202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 432 GLN C 361 ASN C 622 ASN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN I 40 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4189 r_free = 0.4189 target = 0.132459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.095907 restraints weight = 89339.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3592 r_free = 0.3592 target = 0.095634 restraints weight = 46520.918| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3585 r_free = 0.3585 target = 0.095931 restraints weight = 36407.050| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.096531 restraints weight = 33676.942| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.096561 restraints weight = 28253.020| |-----------------------------------------------------------------------------| r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7947 moved from start: 0.3325 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 34830 Z= 0.112 Angle : 0.599 11.233 47117 Z= 0.285 Chirality : 0.042 0.149 5306 Planarity : 0.004 0.058 6138 Dihedral : 7.025 134.593 4779 Min Nonbonded Distance : 2.296 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.23 % Favored : 95.74 % Rotamer: Outliers : 1.55 % Allowed : 15.68 % Favored : 82.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.02 (0.13), residues: 4274 helix: 1.65 (0.12), residues: 2020 sheet: -0.16 (0.23), residues: 537 loop : -0.12 (0.16), residues: 1717 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 375 TYR 0.021 0.001 TYR G 189 PHE 0.013 0.001 PHE E 628 TRP 0.036 0.001 TRP C 561 HIS 0.006 0.001 HIS F 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00252 / 0.11 (34819) covalent geometry : angle 0.59846 / 0.28 (47111) hydrogen bonds : bond 0.03100 / 2.09 ( 1608) hydrogen bonds : angle 4.19285 / 2.95 ( 4524) metal coordination : bond 0.01323 / 0.65 ( 8) metal coordination : angle 2.84948 / 1.52 ( 6) Misc. bond : bond 0.00025 / 0.01 ( 3) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 351 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 294 time to evaluate : 1.159 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 208 MET cc_start: 0.8489 (ttt) cc_final: 0.8250 (ttp) REVERT: A 245 ILE cc_start: 0.9172 (OUTLIER) cc_final: 0.8837 (pt) REVERT: A 359 ARG cc_start: 0.8255 (mmp80) cc_final: 0.7984 (mmm160) REVERT: A 560 MET cc_start: 0.7313 (mtt) cc_final: 0.6963 (mtt) REVERT: B 113 HIS cc_start: 0.7153 (t70) cc_final: 0.6756 (t-90) REVERT: B 168 MET cc_start: 0.7564 (tpt) cc_final: 0.6268 (ppp) REVERT: B 480 GLU cc_start: 0.8388 (pm20) cc_final: 0.7851 (pm20) REVERT: B 784 MET cc_start: 0.7663 (mmm) cc_final: 0.7291 (tmm) REVERT: C 285 MET cc_start: 0.8504 (mmm) cc_final: 0.8204 (mmm) REVERT: C 293 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7705 (pt0) REVERT: C 329 GLU cc_start: 0.7513 (OUTLIER) cc_final: 0.6770 (pm20) REVERT: C 331 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7703 (mt-10) REVERT: C 342 MET cc_start: 0.8832 (mmm) cc_final: 0.8562 (mmm) REVERT: C 618 MET cc_start: 0.8143 (tmm) cc_final: 0.7775 (tmm) REVERT: D 75 LYS cc_start: 0.7463 (mmmm) cc_final: 0.6976 (tptt) REVERT: D 301 GLU cc_start: 0.8333 (tp30) cc_final: 0.8101 (tp30) REVERT: D 342 MET cc_start: 0.8468 (tpp) cc_final: 0.8261 (mpp) REVERT: D 617 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7682 (mt-10) REVERT: D 646 PRO cc_start: 0.8655 (Cg_exo) cc_final: 0.8368 (Cg_endo) REVERT: E 208 MET cc_start: 0.6635 (tpt) cc_final: 0.5375 (mpp) REVERT: E 282 PRO cc_start: 0.7328 (Cg_exo) cc_final: 0.6983 (Cg_endo) REVERT: E 573 PHE cc_start: 0.9136 (m-80) cc_final: 0.8807 (m-80) REVERT: E 676 LEU cc_start: 0.8661 (pt) cc_final: 0.8075 (tp) REVERT: E 762 MET cc_start: 0.7201 (OUTLIER) cc_final: 0.6620 (tpp) REVERT: E 775 ARG cc_start: 0.8655 (tmm-80) cc_final: 0.8172 (ttm110) REVERT: E 784 MET cc_start: 0.8204 (mmp) cc_final: 0.7891 (mmp) REVERT: F 223 MET cc_start: 0.9202 (mmm) cc_final: 0.8861 (mmm) REVERT: F 618 MET cc_start: 0.8208 (ptt) cc_final: 0.7980 (ptm) REVERT: G 218 LYS cc_start: 0.8878 (ptmt) cc_final: 0.8374 (ptpp) REVERT: G 441 LYS cc_start: 0.7971 (pttp) cc_final: 0.7765 (pttt) REVERT: I 33 LYS cc_start: 0.8320 (mtmm) cc_final: 0.7262 (mmmt) REVERT: K 204 PHE cc_start: 0.7874 (m-80) cc_final: 0.7407 (m-80) outliers start: 57 outliers final: 39 residues processed: 339 average time/residue: 0.1916 time to fit residues: 106.9922 Evaluate side-chains 322 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 279 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 56 MET Chi-restraints excluded: chain A residue 245 ILE Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 433 ILE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain C residue 293 GLU Chi-restraints excluded: chain C residue 329 GLU Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 622 ASN Chi-restraints excluded: chain C residue 629 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain E residue 762 MET Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 282 GLU Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 345 LYS Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 28 optimal weight: 0.7980 chunk 133 optimal weight: 3.9990 chunk 177 optimal weight: 8.9990 chunk 346 optimal weight: 5.9990 chunk 337 optimal weight: 0.0000 chunk 129 optimal weight: 3.9990 chunk 96 optimal weight: 1.9990 chunk 175 optimal weight: 10.0000 chunk 285 optimal weight: 8.9990 chunk 278 optimal weight: 3.9990 chunk 137 optimal weight: 9.9990 overall best weight: 2.1590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 193 HIS ** A 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 718 GLN ** C 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 361 ASN D 206 ASN E 638 GLN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN ** K 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4160 r_free = 0.4160 target = 0.128311 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.090614 restraints weight = 88912.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.091148 restraints weight = 46894.980| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.091347 restraints weight = 32454.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.091756 restraints weight = 34358.855| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3553 r_free = 0.3553 target = 0.091857 restraints weight = 28750.507| |-----------------------------------------------------------------------------| r_work (final): 0.3504 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.3420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 34830 Z= 0.221 Angle : 0.659 12.688 47117 Z= 0.320 Chirality : 0.044 0.185 5306 Planarity : 0.004 0.061 6138 Dihedral : 6.944 134.154 4778 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 7.39 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.22 % Favored : 94.76 % Rotamer: Outliers : 2.23 % Allowed : 15.57 % Favored : 82.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.88 (0.13), residues: 4274 helix: 1.58 (0.12), residues: 2021 sheet: -0.35 (0.23), residues: 540 loop : -0.20 (0.16), residues: 1713 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 672 TYR 0.032 0.002 TYR G 189 PHE 0.022 0.001 PHE G 248 TRP 0.029 0.002 TRP C 561 HIS 0.008 0.001 HIS G 290 Details of bonding type rmsd/Z covalent geometry : bond 0.00524 / 0.22 (34819) covalent geometry : angle 0.65832 / 0.32 (47111) hydrogen bonds : bond 0.03688 / 2.49 ( 1608) hydrogen bonds : angle 4.39656 / 3.10 ( 4524) metal coordination : bond 0.02520 / 1.21 ( 8) metal coordination : angle 2.38289 / 1.29 ( 6) Misc. bond : bond 0.00098 / 0.05 ( 3) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 350 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 268 time to evaluate : 1.149 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 560 MET cc_start: 0.7456 (mtt) cc_final: 0.7094 (mtt) REVERT: B 113 HIS cc_start: 0.7291 (t70) cc_final: 0.6865 (t-90) REVERT: B 168 MET cc_start: 0.7575 (tpt) cc_final: 0.6295 (ppp) REVERT: B 254 TYR cc_start: 0.8608 (p90) cc_final: 0.8403 (p90) REVERT: B 480 GLU cc_start: 0.8436 (pm20) cc_final: 0.7891 (pm20) REVERT: B 784 MET cc_start: 0.7589 (mmm) cc_final: 0.7298 (tmm) REVERT: C 331 GLU cc_start: 0.8313 (mt-10) cc_final: 0.7709 (mt-10) REVERT: C 342 MET cc_start: 0.8833 (mmm) cc_final: 0.8492 (mmm) REVERT: C 618 MET cc_start: 0.8290 (tmm) cc_final: 0.7891 (tmm) REVERT: D 285 MET cc_start: 0.8284 (tpp) cc_final: 0.8074 (tpp) REVERT: D 301 GLU cc_start: 0.8426 (tp30) cc_final: 0.8220 (tp30) REVERT: D 359 ARG cc_start: 0.8461 (mtm110) cc_final: 0.7936 (mtp-110) REVERT: D 564 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.8081 (pt0) REVERT: D 646 PRO cc_start: 0.8676 (Cg_exo) cc_final: 0.8423 (Cg_endo) REVERT: E 208 MET cc_start: 0.6579 (tpt) cc_final: 0.5393 (mpp) REVERT: E 282 PRO cc_start: 0.7521 (Cg_exo) cc_final: 0.7171 (Cg_endo) REVERT: E 509 HIS cc_start: 0.3373 (OUTLIER) cc_final: 0.2931 (p-80) REVERT: E 676 LEU cc_start: 0.8644 (pt) cc_final: 0.8061 (tp) REVERT: E 762 MET cc_start: 0.7205 (tpt) cc_final: 0.6629 (tpp) REVERT: E 775 ARG cc_start: 0.8652 (tmm-80) cc_final: 0.8185 (ttm110) REVERT: E 784 MET cc_start: 0.8231 (mmp) cc_final: 0.7919 (mmp) REVERT: F 223 MET cc_start: 0.9191 (mmm) cc_final: 0.8885 (mmm) REVERT: F 254 TYR cc_start: 0.7997 (OUTLIER) cc_final: 0.7642 (p90) REVERT: G 218 LYS cc_start: 0.8861 (ptmt) cc_final: 0.8371 (ptpp) REVERT: I 33 LYS cc_start: 0.8482 (mtmm) cc_final: 0.7398 (mmmt) REVERT: K 204 PHE cc_start: 0.7842 (m-80) cc_final: 0.7389 (m-80) outliers start: 82 outliers final: 55 residues processed: 337 average time/residue: 0.1919 time to fit residues: 106.6514 Evaluate side-chains 317 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 259 time to evaluate : 1.146 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 536 LEU Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 221 LYS Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 433 ILE Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 571 ASP Chi-restraints excluded: chain C residue 629 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 564 GLU Chi-restraints excluded: chain D residue 653 ILE Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 229 MET Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 509 HIS Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain F residue 254 TYR Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 157 GLU Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 325 ILE Chi-restraints excluded: chain G residue 345 LYS Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 467 THR Chi-restraints excluded: chain G residue 484 SER Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain J residue 166 THR Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 252 ASP Chi-restraints excluded: chain K residue 264 GLU Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 302 optimal weight: 0.0670 chunk 248 optimal weight: 0.0980 chunk 308 optimal weight: 5.9990 chunk 136 optimal weight: 10.0000 chunk 157 optimal weight: 1.9990 chunk 287 optimal weight: 5.9990 chunk 254 optimal weight: 1.9990 chunk 80 optimal weight: 0.0030 chunk 105 optimal weight: 0.0770 chunk 404 optimal weight: 1.9990 chunk 107 optimal weight: 2.9990 overall best weight: 0.4488 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 101 ASN B 718 GLN ** C 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 361 ASN C 622 ASN D 206 ASN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4186 r_free = 0.4186 target = 0.137246 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.099052 restraints weight = 91050.213| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.098746 restraints weight = 46242.976| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3632 r_free = 0.3632 target = 0.099422 restraints weight = 33622.337| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.099783 restraints weight = 30981.837| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.099794 restraints weight = 27890.068| |-----------------------------------------------------------------------------| r_work (final): 0.3600 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7882 moved from start: 0.3506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 34830 Z= 0.108 Angle : 0.609 13.753 47117 Z= 0.290 Chirality : 0.042 0.151 5306 Planarity : 0.004 0.059 6138 Dihedral : 6.588 129.915 4778 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.00 % Favored : 95.98 % Rotamer: Outliers : 1.66 % Allowed : 16.14 % Favored : 82.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.05 (0.13), residues: 4274 helix: 1.70 (0.12), residues: 2019 sheet: -0.21 (0.22), residues: 549 loop : -0.11 (0.16), residues: 1706 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 372 TYR 0.023 0.001 TYR G 507 PHE 0.011 0.001 PHE G 248 TRP 0.023 0.001 TRP C 561 HIS 0.006 0.001 HIS E 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00240 / 0.11 (34819) covalent geometry : angle 0.60837 / 0.29 (47111) hydrogen bonds : bond 0.03091 / 2.08 ( 1608) hydrogen bonds : angle 4.18568 / 2.95 ( 4524) metal coordination : bond 0.00969 / 0.48 ( 8) metal coordination : angle 2.41862 / 1.41 ( 6) Misc. bond : bond 0.00010 / 0.01 ( 3) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 353 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 292 time to evaluate : 1.420 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 165 ARG cc_start: 0.6534 (mpp-170) cc_final: 0.5958 (mpt-90) REVERT: A 229 MET cc_start: 0.7920 (mtp) cc_final: 0.7693 (mtp) REVERT: A 359 ARG cc_start: 0.8026 (mmp80) cc_final: 0.7783 (mmm160) REVERT: A 560 MET cc_start: 0.7334 (mtt) cc_final: 0.6992 (mtt) REVERT: B 113 HIS cc_start: 0.7254 (t70) cc_final: 0.6819 (t-90) REVERT: B 168 MET cc_start: 0.7515 (tpt) cc_final: 0.6274 (ppp) REVERT: B 254 TYR cc_start: 0.8639 (p90) cc_final: 0.8416 (p90) REVERT: B 480 GLU cc_start: 0.8346 (pm20) cc_final: 0.7816 (pm20) REVERT: B 784 MET cc_start: 0.7685 (mmm) cc_final: 0.7364 (tmm) REVERT: C 329 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.6752 (pm20) REVERT: C 331 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7722 (mt-10) REVERT: C 342 MET cc_start: 0.8831 (mmm) cc_final: 0.8535 (mmm) REVERT: C 430 MET cc_start: 0.9048 (tpp) cc_final: 0.8732 (tpp) REVERT: C 618 MET cc_start: 0.8133 (tmm) cc_final: 0.7779 (tmm) REVERT: D 75 LYS cc_start: 0.7252 (mmmm) cc_final: 0.6875 (tptt) REVERT: D 301 GLU cc_start: 0.8351 (tp30) cc_final: 0.8131 (tp30) REVERT: D 564 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.8021 (pt0) REVERT: D 617 GLU cc_start: 0.8042 (mm-30) cc_final: 0.7826 (mt-10) REVERT: E 208 MET cc_start: 0.6478 (tpt) cc_final: 0.5354 (mpp) REVERT: E 282 PRO cc_start: 0.7451 (Cg_exo) cc_final: 0.7128 (Cg_endo) REVERT: E 573 PHE cc_start: 0.9201 (m-80) cc_final: 0.8854 (m-80) REVERT: E 676 LEU cc_start: 0.8594 (pt) cc_final: 0.8038 (tp) REVERT: E 775 ARG cc_start: 0.8637 (tmm-80) cc_final: 0.8206 (ttm110) REVERT: E 784 MET cc_start: 0.8224 (mmp) cc_final: 0.7925 (mmp) REVERT: F 223 MET cc_start: 0.9167 (mmm) cc_final: 0.8830 (mmm) REVERT: G 218 LYS cc_start: 0.8821 (ptmt) cc_final: 0.8362 (ptpp) REVERT: I 33 LYS cc_start: 0.8296 (mtmm) cc_final: 0.7242 (mmmt) REVERT: K 204 PHE cc_start: 0.7655 (m-80) cc_final: 0.7264 (m-80) outliers start: 61 outliers final: 45 residues processed: 339 average time/residue: 0.2140 time to fit residues: 119.0079 Evaluate side-chains 328 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 281 time to evaluate : 1.157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain C residue 329 GLU Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 571 ASP Chi-restraints excluded: chain C residue 622 ASN Chi-restraints excluded: chain C residue 629 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 206 ASN Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 564 GLU Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 345 LYS Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 467 THR Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 529 LEU Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain G residue 549 GLU Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 264 GLU Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 310 optimal weight: 6.9990 chunk 358 optimal weight: 3.9990 chunk 246 optimal weight: 10.0000 chunk 64 optimal weight: 10.0000 chunk 400 optimal weight: 2.9990 chunk 251 optimal weight: 8.9990 chunk 417 optimal weight: 0.9980 chunk 305 optimal weight: 6.9990 chunk 108 optimal weight: 2.9990 chunk 154 optimal weight: 2.9990 chunk 72 optimal weight: 6.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 207 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 718 GLN C 209 ASN C 361 ASN D 206 ASN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN K 231 GLN ** K 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4152 r_free = 0.4152 target = 0.127818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.089624 restraints weight = 89377.472| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3527 r_free = 0.3527 target = 0.089917 restraints weight = 50900.593| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3528 r_free = 0.3528 target = 0.090658 restraints weight = 34939.848| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.090892 restraints weight = 30717.332| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.091041 restraints weight = 27832.821| |-----------------------------------------------------------------------------| r_work (final): 0.3484 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.3546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 34830 Z= 0.273 Angle : 0.701 13.799 47117 Z= 0.343 Chirality : 0.045 0.279 5306 Planarity : 0.004 0.061 6138 Dihedral : 6.682 130.436 4778 Min Nonbonded Distance : 2.285 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.33 % Favored : 94.62 % Rotamer: Outliers : 1.68 % Allowed : 16.03 % Favored : 82.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.84 (0.13), residues: 4274 helix: 1.58 (0.12), residues: 2015 sheet: -0.45 (0.22), residues: 540 loop : -0.24 (0.16), residues: 1719 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG E 672 TYR 0.027 0.002 TYR G 507 PHE 0.020 0.002 PHE G 248 TRP 0.021 0.002 TRP C 561 HIS 0.009 0.001 HIS G 290 Details of bonding type rmsd/Z covalent geometry : bond 0.00644 / 0.27 (34819) covalent geometry : angle 0.70043 / 0.34 (47111) hydrogen bonds : bond 0.03717 / 2.51 ( 1608) hydrogen bonds : angle 4.42429 / 3.12 ( 4524) metal coordination : bond 0.02739 / 1.32 ( 8) metal coordination : angle 2.39894 / 1.44 ( 6) Misc. bond : bond 0.00120 / 0.06 ( 3) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8548 Ramachandran restraints generated. 4274 Oldfield, 0 Emsley, 4274 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 336 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 274 time to evaluate : 1.382 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: A 35 MET cc_start: 0.8224 (ptp) cc_final: 0.7959 (ttp) REVERT: A 560 MET cc_start: 0.7391 (mtt) cc_final: 0.7058 (mtt) REVERT: B 113 HIS cc_start: 0.7195 (t70) cc_final: 0.6788 (t-90) REVERT: B 168 MET cc_start: 0.7720 (tpt) cc_final: 0.6379 (ppp) REVERT: B 480 GLU cc_start: 0.8441 (pm20) cc_final: 0.7538 (pm20) REVERT: B 784 MET cc_start: 0.7619 (mmm) cc_final: 0.7328 (tmm) REVERT: C 329 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.6858 (pm20) REVERT: C 331 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7879 (mt-10) REVERT: C 342 MET cc_start: 0.8876 (mmm) cc_final: 0.8525 (mmm) REVERT: C 618 MET cc_start: 0.8192 (tmm) cc_final: 0.7844 (tmm) REVERT: C 784 MET cc_start: 0.6408 (mmp) cc_final: 0.6118 (mmm) REVERT: E 208 MET cc_start: 0.6466 (tpt) cc_final: 0.5400 (mpp) REVERT: E 282 PRO cc_start: 0.7325 (Cg_exo) cc_final: 0.6972 (Cg_endo) REVERT: E 676 LEU cc_start: 0.8646 (pt) cc_final: 0.8067 (tp) REVERT: E 775 ARG cc_start: 0.8672 (tmm-80) cc_final: 0.8181 (ttm110) REVERT: E 784 MET cc_start: 0.8245 (mmp) cc_final: 0.7911 (mmp) REVERT: F 74 ARG cc_start: 0.6780 (mpt180) cc_final: 0.5227 (mtm-85) REVERT: F 223 MET cc_start: 0.9207 (mmm) cc_final: 0.8902 (mmm) REVERT: G 218 LYS cc_start: 0.8868 (ptmt) cc_final: 0.8381 (ptpp) REVERT: I 33 LYS cc_start: 0.8501 (mtmm) cc_final: 0.7425 (mmmt) REVERT: K 204 PHE cc_start: 0.7807 (m-80) cc_final: 0.7367 (m-80) outliers start: 62 outliers final: 50 residues processed: 328 average time/residue: 0.2149 time to fit residues: 116.3075 Evaluate side-chains 317 residues out of total 3681 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 266 time to evaluate : 1.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 670 GLN Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 232 LEU Chi-restraints excluded: chain B residue 253 MET Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 288 MET Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 633 THR Chi-restraints excluded: chain B residue 709 ILE Chi-restraints excluded: chain C residue 329 GLU Chi-restraints excluded: chain C residue 404 VAL Chi-restraints excluded: chain C residue 450 GLU Chi-restraints excluded: chain C residue 477 THR Chi-restraints excluded: chain C residue 571 ASP Chi-restraints excluded: chain C residue 629 VAL Chi-restraints excluded: chain C residue 676 LEU Chi-restraints excluded: chain D residue 206 ASN Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 438 ASP Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 477 THR Chi-restraints excluded: chain D residue 562 TYR Chi-restraints excluded: chain D residue 709 ILE Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 489 VAL Chi-restraints excluded: chain E residue 536 LEU Chi-restraints excluded: chain E residue 560 MET Chi-restraints excluded: chain F residue 417 VAL Chi-restraints excluded: chain F residue 664 LEU Chi-restraints excluded: chain F residue 707 TYR Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 157 GLU Chi-restraints excluded: chain G residue 225 THR Chi-restraints excluded: chain G residue 296 LEU Chi-restraints excluded: chain G residue 325 ILE Chi-restraints excluded: chain G residue 345 LYS Chi-restraints excluded: chain G residue 425 ILE Chi-restraints excluded: chain G residue 467 THR Chi-restraints excluded: chain G residue 484 SER Chi-restraints excluded: chain G residue 490 SER Chi-restraints excluded: chain G residue 535 SER Chi-restraints excluded: chain H residue 229 ASP Chi-restraints excluded: chain J residue 107 THR Chi-restraints excluded: chain J residue 112 THR Chi-restraints excluded: chain K residue 209 THR Chi-restraints excluded: chain K residue 252 ASP Chi-restraints excluded: chain K residue 264 GLU Chi-restraints excluded: chain K residue 271 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 429 random chunks: chunk 366 optimal weight: 0.9980 chunk 411 optimal weight: 0.6980 chunk 257 optimal weight: 10.0000 chunk 346 optimal weight: 0.8980 chunk 290 optimal weight: 10.0000 chunk 360 optimal weight: 0.4980 chunk 125 optimal weight: 0.9990 chunk 213 optimal weight: 0.6980 chunk 39 optimal weight: 0.9990 chunk 195 optimal weight: 4.9990 chunk 168 optimal weight: 0.2980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 337 GLN B 718 GLN C 361 ASN C 622 ASN D 206 ASN ** G 208 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 497 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4186 r_free = 0.4186 target = 0.130036 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.093098 restraints weight = 88454.735| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3595 r_free = 0.3595 target = 0.093535 restraints weight = 45963.003| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3592 r_free = 0.3592 target = 0.093840 restraints weight = 31548.395| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.094181 restraints weight = 34168.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.094323 restraints weight = 28032.865| |-----------------------------------------------------------------------------| r_work (final): 0.3547 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7976 moved from start: 0.3612 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 34830 Z= 0.117 Angle : 0.632 14.330 47117 Z= 0.302 Chirality : 0.042 0.160 5306 Planarity : 0.004 0.060 6138 Dihedral : 6.497 127.679 4778 Min Nonbonded Distance : 2.318 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.28 % Favored : 95.69 % Rotamer: Outliers : 1.44 % Allowed : 16.33 % Favored : 82.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.91 % Cis-general : 0.05 % Twisted Proline : 0.45 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.03 (0.14), residues: 4274 helix: 1.70 (0.12), residues: 2010 sheet: -0.30 (0.22), residues: 552 loop : -0.10 (0.16), residues: 1712 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 372 TYR 0.025 0.001 TYR G 507 PHE 0.015 0.001 PHE G 248 TRP 0.021 0.001 TRP C 561 HIS 0.007 0.001 HIS E 509 Details of bonding type rmsd/Z covalent geometry : bond 0.00263 / 0.12 (34819) covalent geometry : angle 0.63175 / 0.30 (47111) hydrogen bonds : bond 0.03225 / 2.17 ( 1608) hydrogen bonds : angle 4.24623 / 3.00 ( 4524) metal coordination : bond 0.01114 / 0.54 ( 8) metal coordination : angle 2.40671 / 1.39 ( 6) Misc. bond : bond 0.00029 / 0.01 ( 3) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5738.09 seconds wall clock time: 100 minutes 3.42 seconds (6003.42 seconds total)