Starting phenix.real_space_refine on Tue Jul 23 14:52:17 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.32 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xj6_38394/07_2024/8xj6_38394_neut.cif" } resolution = 3.32 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.072 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 15 5.49 5 S 122 5.16 5 C 14382 2.51 5 N 3858 2.21 5 O 4309 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 360": "OE1" <-> "OE2" Residue "A GLU 579": "OE1" <-> "OE2" Residue "B GLU 405": "OE1" <-> "OE2" Residue "D GLU 59": "OE1" <-> "OE2" Residue "D GLU 156": "OE1" <-> "OE2" Residue "E PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 393": "OE1" <-> "OE2" Residue "F GLU 382": "OE1" <-> "OE2" Residue "F GLU 459": "OE1" <-> "OE2" Residue "F TYR 676": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 22688 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 2889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2889 Classifications: {'peptide': 359} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 342} Chain breaks: 3 Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "B" Number of atoms: 2865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 357, 2865 Classifications: {'peptide': 357} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 340} Chain breaks: 2 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "C" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 365, 2938 Classifications: {'peptide': 365} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 348} Chain breaks: 2 Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 4} Unresolved non-hydrogen planarities: 16 Chain: "D" Number of atoms: 4752 Number of conformers: 1 Conformer: "" Number of residues, atoms: 589, 4752 Classifications: {'peptide': 589} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 565} Chain breaks: 3 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 23 Chain: "E" Number of atoms: 3682 Number of conformers: 1 Conformer: "" Number of residues, atoms: 461, 3682 Classifications: {'peptide': 461} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 438} Chain breaks: 2 Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 50 Unresolved non-hydrogen dihedrals: 35 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 2, 'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "F" Number of atoms: 5386 Number of conformers: 1 Conformer: "" Number of residues, atoms: 676, 5386 Classifications: {'peptide': 676} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PCIS': 2, 'PTRANS': 26, 'TRANS': 647} Chain breaks: 4 Unresolved non-hydrogen bonds: 95 Unresolved non-hydrogen angles: 118 Unresolved non-hydrogen dihedrals: 82 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'ASP:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 59 Chain: "A" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'AN2': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ANP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' ZN': 1, 'AN2': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' ZN': 1, 'AN2': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13845 SG CYS E 282 71.858 81.459 27.239 1.00151.93 S ATOM 13864 SG CYS E 285 73.663 79.507 24.847 1.00144.96 S ATOM 14094 SG CYS E 314 69.410 77.973 25.486 1.00136.23 S ATOM 19279 SG CYS F 282 80.179 51.549 34.595 1.00154.58 S ATOM 19298 SG CYS F 285 78.301 49.151 33.105 1.00151.86 S ATOM 19510 SG CYS F 314 78.634 53.135 32.549 1.00142.69 S Time building chain proxies: 12.07, per 1000 atoms: 0.53 Number of scatterers: 22688 At special positions: 0 Unit cell: (128.199, 132.508, 156.208, 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 122 16.00 P 15 15.00 O 4309 8.00 N 3858 7.00 C 14382 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 8.71 Conformation dependent library (CDL) restraints added in 4.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN E 802 " pdb="ZN ZN E 802 " - pdb=" SG CYS E 285 " pdb="ZN ZN E 802 " - pdb=" ND1 HIS E 290 " pdb="ZN ZN E 802 " - pdb=" SG CYS E 314 " pdb="ZN ZN E 802 " - pdb=" SG CYS E 282 " pdb=" ZN F 802 " pdb="ZN ZN F 802 " - pdb=" SG CYS F 285 " pdb="ZN ZN F 802 " - pdb=" SG CYS F 314 " pdb="ZN ZN F 802 " - pdb=" SG CYS F 282 " Number of angles added : 3 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5394 Finding SS restraints... Secondary structure from input PDB file: 121 helices and 38 sheets defined 40.8% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.23 Creating SS restraints... Processing helix chain 'A' and resid 324 through 336 removed outlier: 3.552A pdb=" N ASN A 328 " --> pdb=" O ASN A 324 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE A 329 " --> pdb=" O LYS A 325 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU A 334 " --> pdb=" O ALA A 330 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR A 336 " --> pdb=" O ARG A 332 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 371 Processing helix chain 'A' and resid 376 through 381 Processing helix chain 'A' and resid 392 through 397 Processing helix chain 'A' and resid 457 through 469 Processing helix chain 'A' and resid 476 through 488 Processing helix chain 'A' and resid 508 through 521 Processing helix chain 'A' and resid 529 through 534 Processing helix chain 'A' and resid 544 through 548 removed outlier: 3.780A pdb=" N MET A 547 " --> pdb=" O ILE A 544 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N HIS A 548 " --> pdb=" O ALA A 545 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 544 through 548' Processing helix chain 'A' and resid 571 through 576 Processing helix chain 'A' and resid 614 through 619 removed outlier: 3.979A pdb=" N ARG A 619 " --> pdb=" O ASN A 615 " (cutoff:3.500A) Processing helix chain 'A' and resid 633 through 635 No H-bonds generated for 'chain 'A' and resid 633 through 635' Processing helix chain 'A' and resid 636 through 641 removed outlier: 3.739A pdb=" N ASN A 641 " --> pdb=" O GLU A 637 " (cutoff:3.500A) Processing helix chain 'A' and resid 654 through 660 Processing helix chain 'A' and resid 664 through 680 removed outlier: 3.561A pdb=" N PHE A 668 " --> pdb=" O TYR A 664 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LEU A 669 " --> pdb=" O ARG A 665 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 703 removed outlier: 3.607A pdb=" N ALA A 697 " --> pdb=" O ILE A 693 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N PHE A 698 " --> pdb=" O PRO A 694 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N TYR A 699 " --> pdb=" O ASP A 695 " (cutoff:3.500A) Processing helix chain 'B' and resid 325 through 336 removed outlier: 3.574A pdb=" N THR B 336 " --> pdb=" O ARG B 332 " (cutoff:3.500A) Processing helix chain 'B' and resid 363 through 372 Processing helix chain 'B' and resid 373 through 375 No H-bonds generated for 'chain 'B' and resid 373 through 375' Processing helix chain 'B' and resid 376 through 384 removed outlier: 5.142A pdb=" N GLU B 382 " --> pdb=" O GLU B 378 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU B 384 " --> pdb=" O SER B 380 " (cutoff:3.500A) Processing helix chain 'B' and resid 385 through 400 Processing helix chain 'B' and resid 430 through 435 removed outlier: 3.658A pdb=" N LYS B 434 " --> pdb=" O GLY B 430 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS B 435 " --> pdb=" O ASP B 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 430 through 435' Processing helix chain 'B' and resid 455 through 469 removed outlier: 3.890A pdb=" N GLU B 459 " --> pdb=" O SER B 455 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLU B 460 " --> pdb=" O PRO B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 476 through 488 Processing helix chain 'B' and resid 508 through 521 Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 571 through 577 Processing helix chain 'B' and resid 614 through 619 removed outlier: 4.095A pdb=" N MET B 618 " --> pdb=" O ASP B 614 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ARG B 619 " --> pdb=" O ASN B 615 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 614 through 619' Processing helix chain 'B' and resid 635 through 641 removed outlier: 3.535A pdb=" N ALA B 639 " --> pdb=" O GLY B 635 " (cutoff:3.500A) Processing helix chain 'B' and resid 654 through 661 Processing helix chain 'B' and resid 664 through 680 removed outlier: 3.531A pdb=" N PHE B 668 " --> pdb=" O TYR B 664 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU B 669 " --> pdb=" O ARG B 665 " (cutoff:3.500A) Processing helix chain 'C' and resid 326 through 337 Processing helix chain 'C' and resid 363 through 371 Processing helix chain 'C' and resid 372 through 375 removed outlier: 3.717A pdb=" N LEU C 375 " --> pdb=" O ARG C 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 372 through 375' Processing helix chain 'C' and resid 376 through 381 Processing helix chain 'C' and resid 382 through 384 No H-bonds generated for 'chain 'C' and resid 382 through 384' Processing helix chain 'C' and resid 385 through 400 Processing helix chain 'C' and resid 432 through 436 removed outlier: 3.629A pdb=" N LYS C 435 " --> pdb=" O ASP C 432 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 469 removed outlier: 3.602A pdb=" N GLU C 459 " --> pdb=" O SER C 455 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLU C 460 " --> pdb=" O PRO C 456 " (cutoff:3.500A) Processing helix chain 'C' and resid 476 through 488 Processing helix chain 'C' and resid 508 through 521 Processing helix chain 'C' and resid 529 through 534 Processing helix chain 'C' and resid 542 through 546 Processing helix chain 'C' and resid 571 through 579 removed outlier: 3.655A pdb=" N GLU C 579 " --> pdb=" O LYS C 575 " (cutoff:3.500A) Processing helix chain 'C' and resid 617 through 619 No H-bonds generated for 'chain 'C' and resid 617 through 619' Processing helix chain 'C' and resid 635 through 641 Processing helix chain 'C' and resid 654 through 661 Processing helix chain 'C' and resid 664 through 680 removed outlier: 3.767A pdb=" N LEU C 669 " --> pdb=" O ARG C 665 " (cutoff:3.500A) Processing helix chain 'C' and resid 689 through 693 Processing helix chain 'C' and resid 694 through 698 removed outlier: 3.858A pdb=" N PHE C 698 " --> pdb=" O ASP C 695 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 6 Processing helix chain 'D' and resid 20 through 26 Processing helix chain 'D' and resid 36 through 47 Processing helix chain 'D' and resid 78 through 104 Processing helix chain 'D' and resid 108 through 119 removed outlier: 3.906A pdb=" N ASN D 119 " --> pdb=" O SER D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 161 removed outlier: 4.933A pdb=" N ARG D 152 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR D 153 " --> pdb=" O ALA D 149 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 Processing helix chain 'D' and resid 171 through 174 Processing helix chain 'D' and resid 203 through 208 removed outlier: 4.021A pdb=" N LEU D 208 " --> pdb=" O GLU D 205 " (cutoff:3.500A) Processing helix chain 'D' and resid 325 through 336 Processing helix chain 'D' and resid 363 through 371 Processing helix chain 'D' and resid 376 through 381 Processing helix chain 'D' and resid 382 through 384 No H-bonds generated for 'chain 'D' and resid 382 through 384' Processing helix chain 'D' and resid 385 through 400 Processing helix chain 'D' and resid 430 through 435 removed outlier: 3.821A pdb=" N LYS D 435 " --> pdb=" O ASP D 431 " (cutoff:3.500A) Processing helix chain 'D' and resid 457 through 469 Processing helix chain 'D' and resid 476 through 488 Processing helix chain 'D' and resid 489 through 491 No H-bonds generated for 'chain 'D' and resid 489 through 491' Processing helix chain 'D' and resid 508 through 521 Processing helix chain 'D' and resid 529 through 534 Processing helix chain 'D' and resid 542 through 546 Processing helix chain 'D' and resid 571 through 577 Processing helix chain 'D' and resid 636 through 640 Processing helix chain 'D' and resid 653 through 660 removed outlier: 4.649A pdb=" N GLY D 657 " --> pdb=" O GLU D 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 664 through 680 removed outlier: 3.602A pdb=" N PHE D 668 " --> pdb=" O TYR D 664 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU D 669 " --> pdb=" O ARG D 665 " (cutoff:3.500A) Processing helix chain 'D' and resid 689 through 697 removed outlier: 3.576A pdb=" N GLU D 692 " --> pdb=" O THR D 689 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE D 693 " --> pdb=" O PRO D 690 " (cutoff:3.500A) Proline residue: D 694 - end of helix Processing helix chain 'E' and resid 242 through 254 Processing helix chain 'E' and resid 260 through 264 removed outlier: 3.578A pdb=" N LEU E 264 " --> pdb=" O PHE E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 324 through 336 Processing helix chain 'E' and resid 363 through 372 Processing helix chain 'E' and resid 373 through 375 No H-bonds generated for 'chain 'E' and resid 373 through 375' Processing helix chain 'E' and resid 376 through 381 Processing helix chain 'E' and resid 385 through 400 Processing helix chain 'E' and resid 457 through 469 Processing helix chain 'E' and resid 476 through 488 removed outlier: 3.612A pdb=" N GLU E 480 " --> pdb=" O LYS E 476 " (cutoff:3.500A) Processing helix chain 'E' and resid 508 through 521 Processing helix chain 'E' and resid 529 through 534 Processing helix chain 'E' and resid 542 through 546 Processing helix chain 'E' and resid 571 through 579 removed outlier: 3.918A pdb=" N THR E 578 " --> pdb=" O ILE E 574 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLU E 579 " --> pdb=" O LYS E 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 635 through 641 Processing helix chain 'E' and resid 654 through 661 Processing helix chain 'E' and resid 664 through 680 removed outlier: 3.587A pdb=" N LEU E 669 " --> pdb=" O ARG E 665 " (cutoff:3.500A) Processing helix chain 'E' and resid 693 through 703 removed outlier: 3.515A pdb=" N ALA E 697 " --> pdb=" O ILE E 693 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE E 698 " --> pdb=" O PRO E 694 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N TYR E 699 " --> pdb=" O ASP E 695 " (cutoff:3.500A) Processing helix chain 'F' and resid 20 through 27 removed outlier: 3.603A pdb=" N ASN F 26 " --> pdb=" O ALA F 22 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 47 Processing helix chain 'F' and resid 78 through 104 Processing helix chain 'F' and resid 108 through 119 removed outlier: 3.703A pdb=" N ASN F 119 " --> pdb=" O SER F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 143 through 161 removed outlier: 4.231A pdb=" N ARG F 152 " --> pdb=" O ILE F 148 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR F 153 " --> pdb=" O ALA F 149 " (cutoff:3.500A) Processing helix chain 'F' and resid 163 through 168 removed outlier: 3.807A pdb=" N ARG F 167 " --> pdb=" O ASN F 163 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N SER F 168 " --> pdb=" O PRO F 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 163 through 168' Processing helix chain 'F' and resid 170 through 174 removed outlier: 3.569A pdb=" N VAL F 173 " --> pdb=" O ASP F 170 " (cutoff:3.500A) Processing helix chain 'F' and resid 203 through 208 removed outlier: 3.626A pdb=" N LEU F 208 " --> pdb=" O GLU F 205 " (cutoff:3.500A) Processing helix chain 'F' and resid 242 through 254 Processing helix chain 'F' and resid 282 through 286 Processing helix chain 'F' and resid 310 through 314 Processing helix chain 'F' and resid 324 through 336 removed outlier: 3.683A pdb=" N ALA F 330 " --> pdb=" O LEU F 326 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N THR F 336 " --> pdb=" O ARG F 332 " (cutoff:3.500A) Processing helix chain 'F' and resid 363 through 372 Processing helix chain 'F' and resid 373 through 375 No H-bonds generated for 'chain 'F' and resid 373 through 375' Processing helix chain 'F' and resid 376 through 381 Processing helix chain 'F' and resid 382 through 384 No H-bonds generated for 'chain 'F' and resid 382 through 384' Processing helix chain 'F' and resid 385 through 400 Processing helix chain 'F' and resid 431 through 436 removed outlier: 3.970A pdb=" N LYS F 435 " --> pdb=" O ASP F 431 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N TYR F 436 " --> pdb=" O ASP F 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 431 through 436' Processing helix chain 'F' and resid 455 through 469 removed outlier: 4.279A pdb=" N GLU F 459 " --> pdb=" O SER F 455 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLU F 460 " --> pdb=" O PRO F 456 " (cutoff:3.500A) Processing helix chain 'F' and resid 476 through 488 Processing helix chain 'F' and resid 508 through 521 Processing helix chain 'F' and resid 529 through 534 Processing helix chain 'F' and resid 542 through 546 Processing helix chain 'F' and resid 571 through 579 removed outlier: 3.954A pdb=" N GLU F 579 " --> pdb=" O LYS F 575 " (cutoff:3.500A) Processing helix chain 'F' and resid 635 through 641 removed outlier: 3.505A pdb=" N ALA F 639 " --> pdb=" O GLY F 635 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN F 641 " --> pdb=" O GLU F 637 " (cutoff:3.500A) Processing helix chain 'F' and resid 654 through 661 Processing helix chain 'F' and resid 664 through 680 removed outlier: 3.839A pdb=" N PHE F 668 " --> pdb=" O TYR F 664 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU F 669 " --> pdb=" O ARG F 665 " (cutoff:3.500A) Processing helix chain 'F' and resid 696 through 703 Processing sheet with id=AA1, first strand: chain 'A' and resid 339 through 341 Processing sheet with id=AA2, first strand: chain 'A' and resid 412 through 414 Processing sheet with id=AA3, first strand: chain 'A' and resid 524 through 526 removed outlier: 6.607A pdb=" N VAL A 525 " --> pdb=" O PHE A 554 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N SER A 556 " --> pdb=" O VAL A 525 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N VAL A 553 " --> pdb=" O ILE A 601 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N ASP A 603 " --> pdb=" O VAL A 553 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N CYS A 555 " --> pdb=" O ASP A 603 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR A 499 " --> pdb=" O ILE A 600 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE A 602 " --> pdb=" O THR A 499 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N PHE A 501 " --> pdb=" O ILE A 602 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR A 604 " --> pdb=" O PHE A 501 " (cutoff:3.500A) removed outlier: 6.290A pdb=" N LEU A 498 " --> pdb=" O ALA A 622 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N VAL A 624 " --> pdb=" O LEU A 498 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N PHE A 500 " --> pdb=" O VAL A 624 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'A' and resid 628 through 631 Processing sheet with id=AA5, first strand: chain 'B' and resid 339 through 341 Processing sheet with id=AA6, first strand: chain 'B' and resid 412 through 415 Processing sheet with id=AA7, first strand: chain 'B' and resid 524 through 526 removed outlier: 6.878A pdb=" N VAL B 525 " --> pdb=" O PHE B 554 " (cutoff:3.500A) removed outlier: 8.730A pdb=" N SER B 556 " --> pdb=" O VAL B 525 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N THR B 499 " --> pdb=" O ILE B 600 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ILE B 602 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N LEU B 498 " --> pdb=" O ALA B 622 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N VAL B 624 " --> pdb=" O LEU B 498 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N PHE B 500 " --> pdb=" O VAL B 624 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 628 through 631 removed outlier: 6.365A pdb=" N HIS B 629 " --> pdb=" O LYS B 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 339 through 341 Processing sheet with id=AB1, first strand: chain 'C' and resid 412 through 415 removed outlier: 3.663A pdb=" N GLY C 418 " --> pdb=" O PHE C 415 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 524 through 526 removed outlier: 6.957A pdb=" N VAL C 525 " --> pdb=" O PHE C 554 " (cutoff:3.500A) removed outlier: 8.479A pdb=" N SER C 556 " --> pdb=" O VAL C 525 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR C 499 " --> pdb=" O ILE C 602 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N THR C 604 " --> pdb=" O THR C 499 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N PHE C 501 " --> pdb=" O THR C 604 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N LEU C 498 " --> pdb=" O ALA C 622 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N VAL C 624 " --> pdb=" O LEU C 498 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N PHE C 500 " --> pdb=" O VAL C 624 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N PHE C 626 " --> pdb=" O PHE C 500 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N PHE C 502 " --> pdb=" O PHE C 626 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 581 through 583 Processing sheet with id=AB4, first strand: chain 'C' and resid 628 through 631 removed outlier: 6.080A pdb=" N HIS C 629 " --> pdb=" O LYS C 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'D' and resid 7 through 8 removed outlier: 3.664A pdb=" N VAL D 212 " --> pdb=" O ASN D 8 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 32 through 35 removed outlier: 3.868A pdb=" N PHE D 12 " --> pdb=" O SER D 55 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 120 through 122 removed outlier: 3.980A pdb=" N ILE D 67 " --> pdb=" O PHE D 137 " (cutoff:3.500A) removed outlier: 8.447A pdb=" N ASP D 139 " --> pdb=" O VAL D 65 " (cutoff:3.500A) removed outlier: 9.922A pdb=" N VAL D 65 " --> pdb=" O ASP D 139 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP D 70 " --> pdb=" O ASP D 170 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 120 through 122 removed outlier: 3.532A pdb=" N PHE D 221 " --> pdb=" O TYR D 141 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N THR D 143 " --> pdb=" O PHE D 221 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 124 through 125 Processing sheet with id=AC1, first strand: chain 'D' and resid 339 through 341 Processing sheet with id=AC2, first strand: chain 'D' and resid 412 through 415 removed outlier: 3.635A pdb=" N GLY D 418 " --> pdb=" O PHE D 415 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 524 through 527 Processing sheet with id=AC4, first strand: chain 'D' and resid 581 through 582 Processing sheet with id=AC5, first strand: chain 'D' and resid 628 through 631 removed outlier: 6.295A pdb=" N HIS D 629 " --> pdb=" O LYS D 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'E' and resid 257 through 258 removed outlier: 3.850A pdb=" N SER E 257 " --> pdb=" O ASP E 277 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'E' and resid 294 through 299 Processing sheet with id=AC8, first strand: chain 'E' and resid 339 through 341 Processing sheet with id=AC9, first strand: chain 'E' and resid 412 through 414 Processing sheet with id=AD1, first strand: chain 'E' and resid 524 through 527 removed outlier: 6.622A pdb=" N VAL E 525 " --> pdb=" O PHE E 554 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LEU E 498 " --> pdb=" O ALA E 622 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N VAL E 624 " --> pdb=" O LEU E 498 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N PHE E 500 " --> pdb=" O VAL E 624 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N PHE E 626 " --> pdb=" O PHE E 500 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N PHE E 502 " --> pdb=" O PHE E 626 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 581 through 583 Processing sheet with id=AD3, first strand: chain 'E' and resid 628 through 631 removed outlier: 6.108A pdb=" N HIS E 629 " --> pdb=" O LYS E 649 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'F' and resid 32 through 36 removed outlier: 4.120A pdb=" N PHE F 12 " --> pdb=" O SER F 55 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'F' and resid 65 through 73 removed outlier: 10.941A pdb=" N VAL F 65 " --> pdb=" O ASP F 139 " (cutoff:3.500A) removed outlier: 8.923A pdb=" N ASP F 139 " --> pdb=" O VAL F 65 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE F 67 " --> pdb=" O PHE F 137 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N SER F 132 " --> pdb=" O SER F 125 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N HIS F 134 " --> pdb=" O THR F 123 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS F 124 " --> pdb=" O VAL F 196 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'F' and resid 65 through 73 removed outlier: 10.941A pdb=" N VAL F 65 " --> pdb=" O ASP F 139 " (cutoff:3.500A) removed outlier: 8.923A pdb=" N ASP F 139 " --> pdb=" O VAL F 65 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE F 67 " --> pdb=" O PHE F 137 " (cutoff:3.500A) removed outlier: 8.685A pdb=" N TYR F 219 " --> pdb=" O PHE F 137 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ASP F 139 " --> pdb=" O TYR F 219 " (cutoff:3.500A) removed outlier: 7.934A pdb=" N PHE F 221 " --> pdb=" O ASP F 139 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N TYR F 141 " --> pdb=" O PHE F 221 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'F' and resid 294 through 298 Processing sheet with id=AD8, first strand: chain 'F' and resid 339 through 341 Processing sheet with id=AD9, first strand: chain 'F' and resid 412 through 415 removed outlier: 3.698A pdb=" N GLY F 418 " --> pdb=" O PHE F 415 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'F' and resid 524 through 526 removed outlier: 6.883A pdb=" N VAL F 525 " --> pdb=" O PHE F 554 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL F 553 " --> pdb=" O ILE F 601 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N ASP F 603 " --> pdb=" O VAL F 553 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N CYS F 555 " --> pdb=" O ASP F 603 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR F 499 " --> pdb=" O ILE F 600 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N LEU F 498 " --> pdb=" O ALA F 622 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N VAL F 624 " --> pdb=" O LEU F 498 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N PHE F 500 " --> pdb=" O VAL F 624 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N PHE F 626 " --> pdb=" O PHE F 500 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N PHE F 502 " --> pdb=" O PHE F 626 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'F' and resid 628 through 631 789 hydrogen bonds defined for protein. 2262 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: 8.04 Time building geometry restraints manager: 9.46 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 6725 1.33 - 1.45: 3325 1.45 - 1.57: 12886 1.57 - 1.69: 27 1.69 - 1.81: 177 Bond restraints: 23140 Sorted by residual: bond pdb=" N3B ANP D 801 " pdb=" PG ANP D 801 " ideal model delta sigma weight residual 1.795 1.594 0.201 2.00e-02 2.50e+03 1.01e+02 bond pdb=" N3B ANP A 801 " pdb=" PG ANP A 801 " ideal model delta sigma weight residual 1.795 1.599 0.196 2.00e-02 2.50e+03 9.65e+01 bond pdb=" N3B ANP C 801 " pdb=" PG ANP C 801 " ideal model delta sigma weight residual 1.795 1.600 0.195 2.00e-02 2.50e+03 9.52e+01 bond pdb=" N3B AN2 B 801 " pdb=" PB AN2 B 801 " ideal model delta sigma weight residual 1.701 1.586 0.115 2.00e-02 2.50e+03 3.32e+01 bond pdb=" N3B AN2 E 801 " pdb=" PB AN2 E 801 " ideal model delta sigma weight residual 1.701 1.588 0.113 2.00e-02 2.50e+03 3.18e+01 ... (remaining 23135 not shown) Histogram of bond angle deviations from ideal: 97.90 - 106.29: 603 106.29 - 114.69: 13951 114.69 - 123.08: 15367 123.08 - 131.47: 1355 131.47 - 139.87: 39 Bond angle restraints: 31315 Sorted by residual: angle pdb=" C LEU E 321 " pdb=" N ASP E 322 " pdb=" CA ASP E 322 " ideal model delta sigma weight residual 122.94 114.81 8.13 1.50e+00 4.44e-01 2.94e+01 angle pdb=" PB ANP A 801 " pdb=" N3B ANP A 801 " pdb=" PG ANP A 801 " ideal model delta sigma weight residual 126.95 139.87 -12.92 3.00e+00 1.11e-01 1.85e+01 angle pdb=" PA AN2 F 801 " pdb=" O3A AN2 F 801 " pdb=" PB AN2 F 801 " ideal model delta sigma weight residual 123.73 136.64 -12.91 3.00e+00 1.11e-01 1.85e+01 angle pdb=" PA AN2 B 801 " pdb=" O3A AN2 B 801 " pdb=" PB AN2 B 801 " ideal model delta sigma weight residual 123.73 136.64 -12.91 3.00e+00 1.11e-01 1.85e+01 angle pdb=" PB ANP C 801 " pdb=" N3B ANP C 801 " pdb=" PG ANP C 801 " ideal model delta sigma weight residual 126.95 139.83 -12.88 3.00e+00 1.11e-01 1.84e+01 ... (remaining 31310 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.74: 13879 32.74 - 65.48: 252 65.48 - 98.22: 68 98.22 - 130.96: 1 130.96 - 163.69: 3 Dihedral angle restraints: 14203 sinusoidal: 5929 harmonic: 8274 Sorted by residual: dihedral pdb=" CA GLU E 579 " pdb=" C GLU E 579 " pdb=" N PRO E 580 " pdb=" CA PRO E 580 " ideal model delta harmonic sigma weight residual -180.00 -155.61 -24.39 0 5.00e+00 4.00e-02 2.38e+01 dihedral pdb=" CA ARG A 570 " pdb=" C ARG A 570 " pdb=" N SER A 571 " pdb=" CA SER A 571 " ideal model delta harmonic sigma weight residual -180.00 -156.45 -23.55 0 5.00e+00 4.00e-02 2.22e+01 dihedral pdb=" O1B ANP A 801 " pdb=" N3B ANP A 801 " pdb=" PB ANP A 801 " pdb=" PG ANP A 801 " ideal model delta sinusoidal sigma weight residual 35.15 -128.54 163.69 1 3.00e+01 1.11e-03 2.09e+01 ... (remaining 14200 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 2831 0.054 - 0.109: 610 0.109 - 0.163: 85 0.163 - 0.218: 10 0.218 - 0.272: 4 Chirality restraints: 3540 Sorted by residual: chirality pdb=" C3' ANP D 801 " pdb=" C2' ANP D 801 " pdb=" C4' ANP D 801 " pdb=" O3' ANP D 801 " both_signs ideal model delta sigma weight residual False -2.36 -2.63 0.27 2.00e-01 2.50e+01 1.85e+00 chirality pdb=" C3' ANP C 801 " pdb=" C2' ANP C 801 " pdb=" C4' ANP C 801 " pdb=" O3' ANP C 801 " both_signs ideal model delta sigma weight residual False -2.36 -2.63 0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" C3' ANP A 801 " pdb=" C2' ANP A 801 " pdb=" C4' ANP A 801 " pdb=" O3' ANP A 801 " both_signs ideal model delta sigma weight residual False -2.36 -2.63 0.27 2.00e-01 2.50e+01 1.80e+00 ... (remaining 3537 not shown) Planarity restraints: 3983 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU F 558 " 0.048 5.00e-02 4.00e+02 7.35e-02 8.65e+00 pdb=" N PRO F 559 " -0.127 5.00e-02 4.00e+02 pdb=" CA PRO F 559 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO F 559 " 0.040 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER D 455 " -0.041 5.00e-02 4.00e+02 6.23e-02 6.21e+00 pdb=" N PRO D 456 " 0.108 5.00e-02 4.00e+02 pdb=" CA PRO D 456 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO D 456 " -0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR B 578 " -0.012 2.00e-02 2.50e+03 2.37e-02 5.62e+00 pdb=" C THR B 578 " 0.041 2.00e-02 2.50e+03 pdb=" O THR B 578 " -0.015 2.00e-02 2.50e+03 pdb=" N GLU B 579 " -0.014 2.00e-02 2.50e+03 ... (remaining 3980 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 1810 2.74 - 3.28: 23821 3.28 - 3.82: 37436 3.82 - 4.36: 46564 4.36 - 4.90: 76021 Nonbonded interactions: 185652 Sorted by model distance: nonbonded pdb=" OG1 THR B 507 " pdb=" O2B AN2 B 801 " model vdw 2.196 2.440 nonbonded pdb=" O GLN D 469 " pdb=" NH1 ARG D 479 " model vdw 2.209 2.520 nonbonded pdb=" O GLY F 508 " pdb=" OG1 THR F 511 " model vdw 2.219 2.440 nonbonded pdb=" NH2 ARG F 514 " pdb=" OE1 GLN F 660 " model vdw 2.222 2.520 nonbonded pdb=" O SER B 455 " pdb=" N MET B 458 " model vdw 2.223 2.520 ... (remaining 185647 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 325 through 342 or (resid 343 through 344 and (name N or n \ ame CA or name C or name O or name CB )) or resid 345 through 359 or (resid 360 \ through 361 and (name N or name CA or name C or name O or name CB )) or resid 36 \ 2 through 404 or (resid 405 and (name N or name CA or name C or name O or name C \ B )) or resid 406 through 659 or (resid 660 and (name N or name CA or name C or \ name O or name CB )) or resid 661 through 695)) selection = (chain 'B' and (resid 325 through 342 or (resid 343 through 344 and (name N or n \ ame CA or name C or name O or name CB )) or resid 345 through 404 or (resid 405 \ and (name N or name CA or name C or name O or name CB )) or resid 406 through 53 \ 4 or resid 542 through 561 or resid 566 through 582 or resid 593 through 695)) selection = (chain 'C' and (resid 325 through 343 or (resid 344 and (name N or name CA or na \ me C or name O or name CB )) or resid 345 through 534 or resid 542 through 561 o \ r resid 566 through 582 or resid 593 through 659 or (resid 660 and (name N or na \ me CA or name C or name O or name CB )) or resid 661 through 695)) } ncs_group { reference = (chain 'D' and (resid 5 through 583 or (resid 592 and (name N or name CA or name \ C or name O or name CB )) or resid 593 through 618 or (resid 619 and (name N or \ name CA or name C or name O or name CB )) or resid 620 through 697 or (resid 69 \ 8 through 700 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'F' and (resid 5 through 226 or resid 324 through 343 or (resid 344 and ( \ name N or name CA or name C or name O or name CB )) or resid 345 through 534 or \ resid 541 through 700)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.130 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.900 Check model and map are aligned: 0.170 Set scattering table: 0.200 Process input model: 64.890 Find NCS groups from input model: 1.210 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 71.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7660 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 : 0.005 0.201 23140 Z= 0.341 Angle : 0.748 12.917 31315 Z= 0.400 Chirality : 0.046 0.272 3540 Planarity : 0.005 0.083 3983 Dihedral : 14.554 163.694 8809 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 12.87 Ramachandran Plot: Outliers : 0.51 % Allowed : 3.66 % Favored : 95.84 % Rotamer: Outliers : 0.40 % Allowed : 0.48 % Favored : 99.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.16), residues: 2763 helix: 0.02 (0.17), residues: 971 sheet: 0.16 (0.26), residues: 443 loop : -0.28 (0.17), residues: 1349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 675 HIS 0.011 0.001 HIS A 548 PHE 0.036 0.002 PHE F 554 TYR 0.018 0.001 TYR B 482 ARG 0.011 0.001 ARG D 42 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 308 time to evaluate : 2.790 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 393 GLU cc_start: 0.8217 (pp20) cc_final: 0.7884 (pp20) REVERT: A 426 MET cc_start: 0.7926 (mmp) cc_final: 0.7616 (mmm) REVERT: A 599 THR cc_start: 0.8316 (m) cc_final: 0.7782 (p) REVERT: B 463 ASN cc_start: 0.8390 (m-40) cc_final: 0.8132 (m-40) REVERT: B 513 LYS cc_start: 0.8120 (tmtt) cc_final: 0.7889 (tptp) REVERT: B 514 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7803 (mtm110) REVERT: B 675 TRP cc_start: 0.8236 (m-10) cc_final: 0.8024 (m-10) REVERT: C 458 MET cc_start: 0.8023 (tmm) cc_final: 0.7695 (tmm) REVERT: C 480 GLU cc_start: 0.7881 (pt0) cc_final: 0.7661 (pp20) REVERT: C 596 ASN cc_start: 0.8155 (t0) cc_final: 0.7560 (m-40) REVERT: D 463 ASN cc_start: 0.9255 (m110) cc_final: 0.9026 (m110) REVERT: D 517 LYS cc_start: 0.8967 (pttp) cc_final: 0.8724 (pttp) REVERT: D 675 TRP cc_start: 0.7937 (m-10) cc_final: 0.7393 (m-10) REVERT: E 399 MET cc_start: 0.8316 (mtm) cc_final: 0.8116 (mtp) REVERT: E 491 CYS cc_start: 0.7060 (p) cc_final: 0.6736 (p) REVERT: E 576 LYS cc_start: 0.8562 (tppt) cc_final: 0.8337 (tppt) REVERT: E 696 PHE cc_start: 0.6220 (m-10) cc_final: 0.5820 (m-80) REVERT: F 89 PHE cc_start: 0.8907 (t80) cc_final: 0.8555 (t80) REVERT: F 99 ARG cc_start: 0.8859 (tpm170) cc_final: 0.8530 (tpm170) REVERT: F 133 PHE cc_start: 0.7167 (m-80) cc_final: 0.6899 (m-80) REVERT: F 197 MET cc_start: 0.4484 (mmm) cc_final: 0.4177 (mmm) REVERT: F 300 ASN cc_start: 0.8356 (p0) cc_final: 0.8017 (t0) REVERT: F 369 LEU cc_start: 0.7938 (mm) cc_final: 0.7650 (mt) REVERT: F 471 LEU cc_start: 0.7738 (mt) cc_final: 0.7451 (tp) outliers start: 10 outliers final: 4 residues processed: 317 average time/residue: 0.3555 time to fit residues: 172.3525 Evaluate side-chains 227 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 222 time to evaluate : 2.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 514 ARG Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 593 ASN Chi-restraints excluded: chain E residue 290 HIS Chi-restraints excluded: chain F residue 45 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 233 optimal weight: 0.7980 chunk 209 optimal weight: 0.3980 chunk 116 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 141 optimal weight: 7.9990 chunk 112 optimal weight: 7.9990 chunk 217 optimal weight: 3.9990 chunk 84 optimal weight: 3.9990 chunk 132 optimal weight: 0.9990 chunk 161 optimal weight: 9.9990 chunk 251 optimal weight: 5.9990 overall best weight: 1.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 347 HIS B 615 ASN ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 134 HIS E 290 HIS E 374 GLN E 463 ASN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 300 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7662 moved from start: 0.1289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 23140 Z= 0.182 Angle : 0.553 8.483 31315 Z= 0.283 Chirality : 0.042 0.155 3540 Planarity : 0.004 0.053 3983 Dihedral : 10.159 153.134 3224 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.47 % Allowed : 3.04 % Favored : 96.49 % Rotamer: Outliers : 0.83 % Allowed : 6.89 % Favored : 92.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.01 (0.16), residues: 2763 helix: 0.46 (0.17), residues: 975 sheet: 0.14 (0.26), residues: 421 loop : -0.28 (0.16), residues: 1367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 675 HIS 0.004 0.001 HIS F 548 PHE 0.023 0.001 PHE A 357 TYR 0.019 0.001 TYR B 482 ARG 0.004 0.000 ARG E 619 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 255 time to evaluate : 2.836 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 393 GLU cc_start: 0.8039 (pp20) cc_final: 0.7795 (pp20) REVERT: A 426 MET cc_start: 0.7827 (mmp) cc_final: 0.7558 (mmm) REVERT: A 599 THR cc_start: 0.8450 (m) cc_final: 0.8098 (p) REVERT: B 463 ASN cc_start: 0.8430 (m-40) cc_final: 0.8184 (m-40) REVERT: C 458 MET cc_start: 0.8096 (tmm) cc_final: 0.7842 (tmm) REVERT: D 152 ARG cc_start: 0.8122 (tpt-90) cc_final: 0.7644 (tpp-160) REVERT: D 156 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7289 (mp0) REVERT: D 463 ASN cc_start: 0.9286 (m110) cc_final: 0.9056 (m110) REVERT: D 517 LYS cc_start: 0.8965 (pttp) cc_final: 0.8758 (pttp) REVERT: D 554 PHE cc_start: 0.6820 (t80) cc_final: 0.6335 (t80) REVERT: D 675 TRP cc_start: 0.7953 (m-10) cc_final: 0.7249 (m-10) REVERT: E 458 MET cc_start: 0.6629 (tpt) cc_final: 0.5967 (tpt) REVERT: E 576 LYS cc_start: 0.8477 (tppt) cc_final: 0.8197 (tppt) REVERT: F 82 TYR cc_start: 0.6801 (t80) cc_final: 0.6518 (t80) REVERT: F 89 PHE cc_start: 0.8920 (t80) cc_final: 0.8567 (t80) REVERT: F 99 ARG cc_start: 0.8868 (tpm170) cc_final: 0.8565 (tpm170) REVERT: F 133 PHE cc_start: 0.7328 (m-80) cc_final: 0.6883 (m-80) REVERT: F 369 LEU cc_start: 0.7937 (mm) cc_final: 0.7235 (mt) REVERT: F 471 LEU cc_start: 0.7763 (mt) cc_final: 0.7489 (tp) outliers start: 21 outliers final: 15 residues processed: 270 average time/residue: 0.3291 time to fit residues: 141.6073 Evaluate side-chains 233 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 218 time to evaluate : 2.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 593 ASN Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain D residue 602 ILE Chi-restraints excluded: chain E residue 290 HIS Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 284 LEU Chi-restraints excluded: chain F residue 530 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 139 optimal weight: 7.9990 chunk 78 optimal weight: 0.4980 chunk 209 optimal weight: 0.7980 chunk 171 optimal weight: 9.9990 chunk 69 optimal weight: 0.7980 chunk 251 optimal weight: 4.9990 chunk 272 optimal weight: 6.9990 chunk 224 optimal weight: 10.0000 chunk 249 optimal weight: 4.9990 chunk 85 optimal weight: 9.9990 chunk 202 optimal weight: 2.9990 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 641 ASN ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 596 ASN D 87 GLN ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 352 ASN D 632 GLN ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 moved from start: 0.1643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 23140 Z= 0.235 Angle : 0.551 8.139 31315 Z= 0.283 Chirality : 0.043 0.248 3540 Planarity : 0.004 0.053 3983 Dihedral : 9.343 151.881 3218 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.43 % Allowed : 3.58 % Favored : 95.98 % Rotamer: Outliers : 1.43 % Allowed : 9.11 % Favored : 89.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.16), residues: 2763 helix: 0.56 (0.17), residues: 983 sheet: 0.10 (0.26), residues: 418 loop : -0.33 (0.16), residues: 1362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 350 HIS 0.013 0.001 HIS C 548 PHE 0.020 0.001 PHE A 357 TYR 0.016 0.001 TYR B 482 ARG 0.005 0.000 ARG D 167 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 237 time to evaluate : 2.772 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 426 MET cc_start: 0.7897 (mmp) cc_final: 0.7619 (mmm) REVERT: A 599 THR cc_start: 0.8476 (m) cc_final: 0.8121 (p) REVERT: B 463 ASN cc_start: 0.8362 (m-40) cc_final: 0.8130 (m-40) REVERT: C 458 MET cc_start: 0.8099 (tmm) cc_final: 0.7854 (tmm) REVERT: C 480 GLU cc_start: 0.8026 (pt0) cc_final: 0.7535 (pp20) REVERT: C 596 ASN cc_start: 0.8331 (OUTLIER) cc_final: 0.7691 (m-40) REVERT: D 78 ASP cc_start: 0.8414 (OUTLIER) cc_final: 0.8169 (p0) REVERT: D 384 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9077 (pp) REVERT: D 463 ASN cc_start: 0.9316 (m110) cc_final: 0.9103 (m110) REVERT: D 498 LEU cc_start: 0.7884 (tp) cc_final: 0.7569 (tp) REVERT: D 554 PHE cc_start: 0.6851 (t80) cc_final: 0.6306 (t80) REVERT: D 675 TRP cc_start: 0.7933 (m-10) cc_final: 0.7268 (m-10) REVERT: E 458 MET cc_start: 0.6771 (tpt) cc_final: 0.6314 (tpt) REVERT: E 462 MET cc_start: 0.8022 (mpp) cc_final: 0.7803 (mpp) REVERT: E 576 LYS cc_start: 0.8444 (tppt) cc_final: 0.8116 (tppt) REVERT: F 83 LEU cc_start: 0.7964 (mm) cc_final: 0.7388 (pp) REVERT: F 89 PHE cc_start: 0.8949 (t80) cc_final: 0.8680 (t80) REVERT: F 99 ARG cc_start: 0.8851 (tpm170) cc_final: 0.8522 (tpm170) REVERT: F 133 PHE cc_start: 0.7413 (m-80) cc_final: 0.6833 (m-80) REVERT: F 300 ASN cc_start: 0.8316 (p0) cc_final: 0.7955 (t0) REVERT: F 369 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.7375 (mt) REVERT: F 471 LEU cc_start: 0.7817 (mt) cc_final: 0.7574 (tp) outliers start: 36 outliers final: 20 residues processed: 263 average time/residue: 0.3193 time to fit residues: 135.2872 Evaluate side-chains 241 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 217 time to evaluate : 2.933 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 593 ASN Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 596 ASN Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 248 optimal weight: 1.9990 chunk 189 optimal weight: 3.9990 chunk 130 optimal weight: 1.9990 chunk 27 optimal weight: 9.9990 chunk 120 optimal weight: 7.9990 chunk 169 optimal weight: 9.9990 chunk 252 optimal weight: 5.9990 chunk 267 optimal weight: 10.0000 chunk 132 optimal weight: 0.8980 chunk 239 optimal weight: 6.9990 chunk 72 optimal weight: 2.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 593 ASN B 337 ASN ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 GLN ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN ** E 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 GLN F 127 ASN ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7727 moved from start: 0.2074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 23140 Z= 0.264 Angle : 0.564 10.261 31315 Z= 0.290 Chirality : 0.043 0.249 3540 Planarity : 0.004 0.055 3983 Dihedral : 8.986 151.543 3215 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 13.07 Ramachandran Plot: Outliers : 0.40 % Allowed : 3.98 % Favored : 95.62 % Rotamer: Outliers : 1.70 % Allowed : 11.85 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.16), residues: 2763 helix: 0.54 (0.17), residues: 995 sheet: -0.02 (0.25), residues: 421 loop : -0.36 (0.17), residues: 1347 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 675 HIS 0.008 0.001 HIS C 548 PHE 0.020 0.001 PHE A 357 TYR 0.016 0.001 TYR F 482 ARG 0.006 0.000 ARG D 167 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 228 time to evaluate : 2.584 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: A 426 MET cc_start: 0.7943 (mmp) cc_final: 0.7639 (mmm) REVERT: A 480 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.8173 (mp0) REVERT: A 599 THR cc_start: 0.8060 (m) cc_final: 0.7696 (p) REVERT: B 463 ASN cc_start: 0.8347 (m-40) cc_final: 0.8107 (m-40) REVERT: B 513 LYS cc_start: 0.8287 (tmtt) cc_final: 0.8077 (tptp) REVERT: B 608 PRO cc_start: 0.6704 (Cg_endo) cc_final: 0.6415 (Cg_exo) REVERT: C 480 GLU cc_start: 0.8082 (pt0) cc_final: 0.7658 (pp20) REVERT: C 596 ASN cc_start: 0.8186 (OUTLIER) cc_final: 0.7739 (m-40) REVERT: D 78 ASP cc_start: 0.8442 (OUTLIER) cc_final: 0.8145 (p0) REVERT: D 214 MET cc_start: 0.7398 (mtp) cc_final: 0.7118 (mtm) REVERT: D 554 PHE cc_start: 0.6783 (t80) cc_final: 0.5936 (t80) REVERT: E 447 ASP cc_start: 0.7659 (t0) cc_final: 0.7353 (m-30) REVERT: E 458 MET cc_start: 0.6533 (tpt) cc_final: 0.5948 (tpt) REVERT: E 462 MET cc_start: 0.7989 (mpp) cc_final: 0.7746 (mpp) REVERT: E 576 LYS cc_start: 0.8520 (tppt) cc_final: 0.8121 (tppt) REVERT: F 39 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7433 (tt0) REVERT: F 42 ARG cc_start: 0.7594 (tmm160) cc_final: 0.7318 (ttp80) REVERT: F 83 LEU cc_start: 0.7978 (mm) cc_final: 0.7473 (pp) REVERT: F 89 PHE cc_start: 0.8968 (t80) cc_final: 0.8726 (t80) REVERT: F 133 PHE cc_start: 0.7327 (m-80) cc_final: 0.6745 (m-80) REVERT: F 369 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.7588 (mt) REVERT: F 579 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7755 (mm-30) outliers start: 43 outliers final: 28 residues processed: 260 average time/residue: 0.3124 time to fit residues: 130.6497 Evaluate side-chains 245 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 211 time to evaluate : 2.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 593 ASN Chi-restraints excluded: chain B residue 600 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 596 ASN Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 290 HIS Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 402 ASP Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 579 GLU Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 222 optimal weight: 20.0000 chunk 151 optimal weight: 4.9990 chunk 3 optimal weight: 4.9990 chunk 199 optimal weight: 9.9990 chunk 110 optimal weight: 10.0000 chunk 228 optimal weight: 0.3980 chunk 185 optimal weight: 0.8980 chunk 0 optimal weight: 2.9990 chunk 136 optimal weight: 1.9990 chunk 240 optimal weight: 4.9990 chunk 67 optimal weight: 6.9990 overall best weight: 2.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 596 ASN ** C 641 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 GLN ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN E 463 ASN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7731 moved from start: 0.2370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 23140 Z= 0.254 Angle : 0.556 10.017 31315 Z= 0.285 Chirality : 0.043 0.197 3540 Planarity : 0.004 0.056 3983 Dihedral : 8.765 152.703 3215 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 13.05 Ramachandran Plot: Outliers : 0.40 % Allowed : 3.94 % Favored : 95.66 % Rotamer: Outliers : 1.90 % Allowed : 13.03 % Favored : 85.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.16), residues: 2763 helix: 0.57 (0.17), residues: 1009 sheet: -0.07 (0.26), residues: 411 loop : -0.39 (0.17), residues: 1343 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 350 HIS 0.004 0.001 HIS C 548 PHE 0.021 0.001 PHE A 357 TYR 0.020 0.001 TYR F 606 ARG 0.007 0.000 ARG F 99 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 231 time to evaluate : 2.593 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 426 MET cc_start: 0.7982 (mmp) cc_final: 0.7641 (mmm) REVERT: A 480 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8112 (mp0) REVERT: A 546 ASN cc_start: 0.7756 (m-40) cc_final: 0.6938 (p0) REVERT: A 599 THR cc_start: 0.8062 (m) cc_final: 0.7846 (p) REVERT: B 463 ASN cc_start: 0.8470 (m-40) cc_final: 0.8267 (m-40) REVERT: C 480 GLU cc_start: 0.8092 (pt0) cc_final: 0.7686 (pp20) REVERT: C 557 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7384 (pt0) REVERT: C 596 ASN cc_start: 0.8468 (OUTLIER) cc_final: 0.8052 (m-40) REVERT: D 78 ASP cc_start: 0.8450 (OUTLIER) cc_final: 0.8150 (p0) REVERT: D 214 MET cc_start: 0.7395 (mtp) cc_final: 0.7108 (mtm) REVERT: D 384 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9070 (pp) REVERT: D 554 PHE cc_start: 0.6944 (t80) cc_final: 0.6184 (t80) REVERT: D 675 TRP cc_start: 0.7897 (m-10) cc_final: 0.7173 (m-10) REVERT: E 399 MET cc_start: 0.8545 (mtp) cc_final: 0.8097 (mtp) REVERT: E 447 ASP cc_start: 0.7654 (t0) cc_final: 0.7336 (m-30) REVERT: E 576 LYS cc_start: 0.8536 (tppt) cc_final: 0.8134 (tppt) REVERT: F 83 LEU cc_start: 0.8035 (mm) cc_final: 0.7512 (pp) REVERT: F 89 PHE cc_start: 0.8922 (t80) cc_final: 0.8682 (t80) REVERT: F 133 PHE cc_start: 0.7292 (m-80) cc_final: 0.6757 (m-80) REVERT: F 300 ASN cc_start: 0.8227 (p0) cc_final: 0.7926 (t0) REVERT: F 369 LEU cc_start: 0.8515 (OUTLIER) cc_final: 0.7579 (mt) REVERT: F 579 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7806 (mm-30) outliers start: 48 outliers final: 28 residues processed: 262 average time/residue: 0.2997 time to fit residues: 128.9898 Evaluate side-chains 250 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 216 time to evaluate : 2.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 600 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain C residue 596 ASN Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain D residue 606 TYR Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 402 ASP Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 579 GLU Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 90 optimal weight: 4.9990 chunk 241 optimal weight: 0.6980 chunk 52 optimal weight: 10.0000 chunk 157 optimal weight: 10.0000 chunk 66 optimal weight: 5.9990 chunk 268 optimal weight: 20.0000 chunk 222 optimal weight: 20.0000 chunk 124 optimal weight: 0.6980 chunk 22 optimal weight: 7.9990 chunk 88 optimal weight: 10.0000 chunk 140 optimal weight: 3.9990 overall best weight: 3.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 347 HIS ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 596 ASN ** C 641 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN ** E 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 546 ASN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.2769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 23140 Z= 0.347 Angle : 0.613 9.525 31315 Z= 0.313 Chirality : 0.044 0.172 3540 Planarity : 0.005 0.063 3983 Dihedral : 8.872 155.687 3213 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 14.95 Ramachandran Plot: Outliers : 0.40 % Allowed : 4.78 % Favored : 94.82 % Rotamer: Outliers : 2.34 % Allowed : 13.43 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.16), residues: 2763 helix: 0.43 (0.17), residues: 1008 sheet: -0.13 (0.25), residues: 427 loop : -0.52 (0.17), residues: 1328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 350 HIS 0.005 0.001 HIS C 548 PHE 0.019 0.002 PHE A 357 TYR 0.019 0.002 TYR F 482 ARG 0.007 0.001 ARG D 167 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 216 time to evaluate : 2.882 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 480 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.8028 (mp0) REVERT: B 463 ASN cc_start: 0.8456 (m-40) cc_final: 0.8235 (m-40) REVERT: C 480 GLU cc_start: 0.8169 (pt0) cc_final: 0.7794 (pp20) REVERT: C 557 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7422 (pt0) REVERT: C 596 ASN cc_start: 0.8664 (m110) cc_final: 0.8234 (m-40) REVERT: D 78 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8100 (p0) REVERT: D 554 PHE cc_start: 0.7011 (t80) cc_final: 0.6267 (t80) REVERT: E 382 GLU cc_start: 0.7501 (mp0) cc_final: 0.7278 (mp0) REVERT: E 447 ASP cc_start: 0.7656 (t0) cc_final: 0.7405 (m-30) REVERT: E 576 LYS cc_start: 0.8551 (tppt) cc_final: 0.8110 (tppt) REVERT: E 618 MET cc_start: 0.8383 (mmp) cc_final: 0.7921 (mmm) REVERT: F 39 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7340 (tt0) REVERT: F 42 ARG cc_start: 0.7551 (tmm160) cc_final: 0.7224 (ttp80) REVERT: F 83 LEU cc_start: 0.8033 (mm) cc_final: 0.7591 (pp) REVERT: F 133 PHE cc_start: 0.7337 (m-80) cc_final: 0.6669 (m-80) REVERT: F 369 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.7887 (tp) REVERT: F 579 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7964 (mm-30) outliers start: 59 outliers final: 38 residues processed: 262 average time/residue: 0.3130 time to fit residues: 134.3240 Evaluate side-chains 247 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 204 time to evaluate : 2.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 411 ASP Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 577 LEU Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 600 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 606 TYR Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 341 LEU Chi-restraints excluded: chain E residue 357 PHE Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 606 TYR Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 39 GLU Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 579 GLU Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 258 optimal weight: 0.4980 chunk 30 optimal weight: 20.0000 chunk 152 optimal weight: 7.9990 chunk 195 optimal weight: 8.9990 chunk 151 optimal weight: 3.9990 chunk 225 optimal weight: 6.9990 chunk 149 optimal weight: 5.9990 chunk 266 optimal weight: 10.0000 chunk 167 optimal weight: 1.9990 chunk 162 optimal weight: 4.9990 chunk 123 optimal weight: 4.9990 overall best weight: 3.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 629 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 641 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN ** E 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7771 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 : 0.005 0.074 23140 Z= 0.348 Angle : 0.632 11.706 31315 Z= 0.321 Chirality : 0.044 0.162 3540 Planarity : 0.004 0.054 3983 Dihedral : 8.824 158.074 3213 Min Nonbonded Distance : 1.890 Molprobity Statistics. All-atom Clashscore : 15.35 Ramachandran Plot: Outliers : 0.43 % Allowed : 4.99 % Favored : 94.57 % Rotamer: Outliers : 2.18 % Allowed : 14.74 % Favored : 83.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.16), residues: 2763 helix: 0.32 (0.17), residues: 1015 sheet: -0.19 (0.25), residues: 426 loop : -0.59 (0.17), residues: 1322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 350 HIS 0.011 0.001 HIS C 548 PHE 0.021 0.002 PHE A 357 TYR 0.019 0.002 TYR F 482 ARG 0.007 0.001 ARG D 167 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 215 time to evaluate : 2.733 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 480 GLU cc_start: 0.8346 (OUTLIER) cc_final: 0.8076 (mp0) REVERT: B 463 ASN cc_start: 0.8403 (m-40) cc_final: 0.8175 (m-40) REVERT: B 513 LYS cc_start: 0.8288 (tptp) cc_final: 0.7987 (tptp) REVERT: B 686 LEU cc_start: 0.7966 (pt) cc_final: 0.7757 (pp) REVERT: C 458 MET cc_start: 0.7810 (tmm) cc_final: 0.7343 (tmm) REVERT: C 480 GLU cc_start: 0.8226 (pt0) cc_final: 0.7880 (pp20) REVERT: C 687 TYR cc_start: 0.7604 (m-10) cc_final: 0.7364 (m-10) REVERT: D 78 ASP cc_start: 0.8385 (OUTLIER) cc_final: 0.8102 (p0) REVERT: D 214 MET cc_start: 0.7395 (mtp) cc_final: 0.7075 (mtm) REVERT: D 554 PHE cc_start: 0.7110 (t80) cc_final: 0.6767 (t80) REVERT: E 382 GLU cc_start: 0.7536 (mp0) cc_final: 0.7324 (mp0) REVERT: E 576 LYS cc_start: 0.8579 (tppt) cc_final: 0.8119 (tppt) REVERT: F 83 LEU cc_start: 0.8044 (mm) cc_final: 0.7725 (pp) REVERT: F 133 PHE cc_start: 0.7298 (m-80) cc_final: 0.6748 (m-80) REVERT: F 240 PHE cc_start: 0.7655 (OUTLIER) cc_final: 0.7272 (p90) REVERT: F 300 ASN cc_start: 0.8272 (p0) cc_final: 0.8002 (t0) outliers start: 55 outliers final: 42 residues processed: 258 average time/residue: 0.3046 time to fit residues: 128.1668 Evaluate side-chains 250 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 205 time to evaluate : 2.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 423 VAL Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 530 THR Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 577 LEU Chi-restraints excluded: chain B residue 582 VAL Chi-restraints excluded: chain B residue 600 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain C residue 512 THR Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 606 TYR Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 341 LEU Chi-restraints excluded: chain E residue 357 PHE Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 593 ASN Chi-restraints excluded: chain E residue 606 TYR Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 240 PHE Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 572 ASP Chi-restraints excluded: chain F residue 579 GLU Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 165 optimal weight: 3.9990 chunk 106 optimal weight: 3.9990 chunk 159 optimal weight: 8.9990 chunk 80 optimal weight: 0.3980 chunk 52 optimal weight: 10.0000 chunk 51 optimal weight: 6.9990 chunk 169 optimal weight: 6.9990 chunk 181 optimal weight: 2.9990 chunk 131 optimal weight: 2.9990 chunk 24 optimal weight: 0.0040 chunk 209 optimal weight: 0.9990 overall best weight: 1.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 594 ASN C 641 ASN ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 0.3144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 23140 Z= 0.191 Angle : 0.560 11.436 31315 Z= 0.284 Chirality : 0.042 0.162 3540 Planarity : 0.004 0.059 3983 Dihedral : 8.483 154.939 3213 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 13.32 Ramachandran Plot: Outliers : 0.40 % Allowed : 4.16 % Favored : 95.44 % Rotamer: Outliers : 1.78 % Allowed : 15.41 % Favored : 82.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.16), residues: 2763 helix: 0.64 (0.17), residues: 1014 sheet: -0.17 (0.25), residues: 428 loop : -0.49 (0.17), residues: 1321 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 350 HIS 0.003 0.001 HIS D 109 PHE 0.021 0.001 PHE A 357 TYR 0.016 0.001 TYR C 606 ARG 0.005 0.000 ARG D 663 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 218 time to evaluate : 2.772 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: A 480 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8127 (mp0) REVERT: B 463 ASN cc_start: 0.8327 (m-40) cc_final: 0.8126 (m-40) REVERT: B 513 LYS cc_start: 0.8271 (tptp) cc_final: 0.7936 (tptp) REVERT: B 686 LEU cc_start: 0.7850 (pt) cc_final: 0.7638 (pp) REVERT: C 458 MET cc_start: 0.7732 (tmm) cc_final: 0.7227 (tmm) REVERT: C 480 GLU cc_start: 0.8156 (pt0) cc_final: 0.7830 (pp20) REVERT: C 557 GLU cc_start: 0.7510 (mm-30) cc_final: 0.7004 (pp20) REVERT: D 78 ASP cc_start: 0.8326 (OUTLIER) cc_final: 0.8010 (p0) REVERT: D 384 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.8988 (pp) REVERT: D 554 PHE cc_start: 0.7151 (t80) cc_final: 0.6909 (t80) REVERT: E 382 GLU cc_start: 0.7419 (mp0) cc_final: 0.7187 (mp0) REVERT: E 576 LYS cc_start: 0.8571 (tppt) cc_final: 0.8107 (tppt) REVERT: F 83 LEU cc_start: 0.8030 (mm) cc_final: 0.7690 (pp) REVERT: F 133 PHE cc_start: 0.7318 (m-80) cc_final: 0.6654 (m-80) REVERT: F 240 PHE cc_start: 0.7593 (OUTLIER) cc_final: 0.7119 (p90) REVERT: F 300 ASN cc_start: 0.8243 (p0) cc_final: 0.7897 (t0) REVERT: F 481 LEU cc_start: 0.8056 (OUTLIER) cc_final: 0.7807 (tt) REVERT: F 579 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7917 (mm-30) outliers start: 45 outliers final: 33 residues processed: 251 average time/residue: 0.3048 time to fit residues: 125.3569 Evaluate side-chains 247 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 208 time to evaluate : 2.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 ASP Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 452 VAL Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 577 LEU Chi-restraints excluded: chain B residue 600 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain D residue 606 TYR Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 341 LEU Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 606 TYR Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 240 PHE Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 481 LEU Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 579 GLU Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 242 optimal weight: 0.4980 chunk 255 optimal weight: 0.4980 chunk 233 optimal weight: 0.8980 chunk 248 optimal weight: 0.0170 chunk 149 optimal weight: 9.9990 chunk 108 optimal weight: 0.9990 chunk 195 optimal weight: 9.9990 chunk 76 optimal weight: 0.8980 chunk 224 optimal weight: 9.9990 chunk 235 optimal weight: 8.9990 chunk 247 optimal weight: 0.5980 overall best weight: 0.5018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 661 ASN ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 661 ASN C 331 GLN ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 ASN D 87 GLN ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 463 ASN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7679 moved from start: 0.3247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 23140 Z= 0.136 Angle : 0.546 10.772 31315 Z= 0.276 Chirality : 0.041 0.175 3540 Planarity : 0.004 0.064 3983 Dihedral : 8.157 150.680 3213 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.40 % Allowed : 3.62 % Favored : 95.98 % Rotamer: Outliers : 1.51 % Allowed : 16.05 % Favored : 82.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.16), residues: 2763 helix: 0.78 (0.17), residues: 1010 sheet: -0.13 (0.26), residues: 423 loop : -0.36 (0.17), residues: 1330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 350 HIS 0.003 0.000 HIS C 629 PHE 0.020 0.001 PHE A 357 TYR 0.012 0.001 TYR C 606 ARG 0.007 0.000 ARG F 42 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 228 time to evaluate : 2.741 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 480 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8114 (mp0) REVERT: A 546 ASN cc_start: 0.7818 (m-40) cc_final: 0.7028 (p0) REVERT: B 463 ASN cc_start: 0.8330 (m-40) cc_final: 0.8112 (m-40) REVERT: B 513 LYS cc_start: 0.8279 (tptp) cc_final: 0.7951 (tptp) REVERT: C 458 MET cc_start: 0.7749 (tmm) cc_final: 0.7242 (tmm) REVERT: C 480 GLU cc_start: 0.8127 (pt0) cc_final: 0.7809 (pp20) REVERT: C 557 GLU cc_start: 0.7578 (mm-30) cc_final: 0.7035 (pp20) REVERT: D 78 ASP cc_start: 0.8316 (OUTLIER) cc_final: 0.7991 (p0) REVERT: D 170 ASP cc_start: 0.8298 (t0) cc_final: 0.7990 (t0) REVERT: D 382 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7254 (mm-30) REVERT: D 384 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.8956 (pp) REVERT: D 393 GLU cc_start: 0.8416 (tm-30) cc_final: 0.8202 (tt0) REVERT: D 462 MET cc_start: 0.8544 (mtp) cc_final: 0.8048 (tpt) REVERT: D 554 PHE cc_start: 0.7152 (t80) cc_final: 0.6921 (t80) REVERT: E 447 ASP cc_start: 0.7529 (t0) cc_final: 0.7204 (m-30) REVERT: E 575 LYS cc_start: 0.8201 (mmtm) cc_final: 0.7562 (mmtt) REVERT: E 576 LYS cc_start: 0.8540 (tppt) cc_final: 0.8122 (tppt) REVERT: F 83 LEU cc_start: 0.8044 (mm) cc_final: 0.7707 (pp) REVERT: F 133 PHE cc_start: 0.7377 (m-80) cc_final: 0.6886 (m-80) REVERT: F 214 MET cc_start: 0.5961 (mtm) cc_final: 0.5738 (ptp) REVERT: F 240 PHE cc_start: 0.7577 (OUTLIER) cc_final: 0.7076 (p90) REVERT: F 371 ILE cc_start: 0.9523 (tt) cc_final: 0.9209 (tt) REVERT: F 481 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7825 (tt) outliers start: 38 outliers final: 27 residues processed: 255 average time/residue: 0.3110 time to fit residues: 129.1461 Evaluate side-chains 246 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 213 time to evaluate : 2.779 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain A residue 547 MET Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 577 LEU Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain D residue 78 ASP Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 606 TYR Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 240 PHE Chi-restraints excluded: chain F residue 481 LEU Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 163 optimal weight: 0.0170 chunk 263 optimal weight: 0.0170 chunk 160 optimal weight: 7.9990 chunk 124 optimal weight: 3.9990 chunk 182 optimal weight: 4.9990 chunk 275 optimal weight: 1.9990 chunk 253 optimal weight: 0.9990 chunk 219 optimal weight: 8.9990 chunk 22 optimal weight: 9.9990 chunk 169 optimal weight: 9.9990 chunk 134 optimal weight: 0.0270 overall best weight: 0.6118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 GLN ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 615 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7677 moved from start: 0.3345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 23140 Z= 0.142 Angle : 0.555 11.564 31315 Z= 0.277 Chirality : 0.042 0.177 3540 Planarity : 0.004 0.065 3983 Dihedral : 8.005 149.548 3213 Min Nonbonded Distance : 1.917 Molprobity Statistics. All-atom Clashscore : 11.96 Ramachandran Plot: Outliers : 0.36 % Allowed : 3.76 % Favored : 95.87 % Rotamer: Outliers : 1.62 % Allowed : 16.48 % Favored : 81.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.16), residues: 2763 helix: 0.83 (0.17), residues: 1011 sheet: -0.11 (0.26), residues: 429 loop : -0.31 (0.17), residues: 1323 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 675 HIS 0.003 0.000 HIS C 629 PHE 0.021 0.001 PHE B 668 TYR 0.011 0.001 TYR A 482 ARG 0.007 0.000 ARG F 42 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5526 Ramachandran restraints generated. 2763 Oldfield, 0 Emsley, 2763 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 261 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 220 time to evaluate : 2.815 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 480 GLU cc_start: 0.8319 (OUTLIER) cc_final: 0.8047 (mp0) REVERT: A 546 ASN cc_start: 0.7764 (m-40) cc_final: 0.7025 (p0) REVERT: B 463 ASN cc_start: 0.8312 (m-40) cc_final: 0.8104 (m-40) REVERT: B 513 LYS cc_start: 0.8224 (tptp) cc_final: 0.7841 (tptp) REVERT: C 458 MET cc_start: 0.7730 (tmm) cc_final: 0.7208 (tmm) REVERT: C 480 GLU cc_start: 0.8117 (pt0) cc_final: 0.7814 (pp20) REVERT: C 557 GLU cc_start: 0.7675 (mm-30) cc_final: 0.7064 (pp20) REVERT: D 170 ASP cc_start: 0.8310 (t0) cc_final: 0.8009 (t0) REVERT: D 382 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7160 (mm-30) REVERT: D 384 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.8968 (pp) REVERT: D 393 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8200 (tt0) REVERT: D 554 PHE cc_start: 0.7196 (t80) cc_final: 0.6917 (t80) REVERT: E 447 ASP cc_start: 0.7518 (t0) cc_final: 0.7143 (m-30) REVERT: E 575 LYS cc_start: 0.8178 (mmtm) cc_final: 0.7567 (mmtt) REVERT: E 576 LYS cc_start: 0.8542 (tppt) cc_final: 0.8113 (tppt) REVERT: F 83 LEU cc_start: 0.8044 (mm) cc_final: 0.7692 (pp) REVERT: F 133 PHE cc_start: 0.7360 (m-80) cc_final: 0.6856 (m-80) REVERT: F 240 PHE cc_start: 0.7576 (OUTLIER) cc_final: 0.7045 (p90) REVERT: F 481 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7773 (tt) outliers start: 41 outliers final: 28 residues processed: 248 average time/residue: 0.2997 time to fit residues: 121.5854 Evaluate side-chains 246 residues out of total 2575 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 213 time to evaluate : 2.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 339 VAL Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 480 GLU Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 473 ASP Chi-restraints excluded: chain B residue 577 LEU Chi-restraints excluded: chain C residue 334 LEU Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain C residue 481 LEU Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain D residue 183 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 382 GLU Chi-restraints excluded: chain D residue 384 LEU Chi-restraints excluded: chain E residue 241 ILE Chi-restraints excluded: chain E residue 369 LEU Chi-restraints excluded: chain E residue 411 ASP Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain E residue 452 VAL Chi-restraints excluded: chain E residue 455 SER Chi-restraints excluded: chain E residue 471 LEU Chi-restraints excluded: chain E residue 485 THR Chi-restraints excluded: chain E residue 549 LEU Chi-restraints excluded: chain E residue 554 PHE Chi-restraints excluded: chain E residue 606 TYR Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 135 ILE Chi-restraints excluded: chain F residue 156 GLU Chi-restraints excluded: chain F residue 240 PHE Chi-restraints excluded: chain F residue 481 LEU Chi-restraints excluded: chain F residue 530 THR Chi-restraints excluded: chain F residue 623 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 277 random chunks: chunk 174 optimal weight: 0.5980 chunk 234 optimal weight: 0.8980 chunk 67 optimal weight: 0.8980 chunk 202 optimal weight: 6.9990 chunk 32 optimal weight: 10.0000 chunk 61 optimal weight: 7.9990 chunk 220 optimal weight: 3.9990 chunk 92 optimal weight: 5.9990 chunk 226 optimal weight: 9.9990 chunk 27 optimal weight: 8.9990 chunk 40 optimal weight: 2.9990 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 463 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 GLN ** E 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 615 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4206 r_free = 0.4206 target = 0.136311 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.089042 restraints weight = 54644.013| |-----------------------------------------------------------------------------| r_work (start): 0.3390 rms_B_bonded: 3.70 r_work: 0.3218 rms_B_bonded: 4.04 restraints_weight: 0.5000 r_work (final): 0.3218 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7907 moved from start: 0.3417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 23140 Z= 0.227 Angle : 0.588 11.329 31315 Z= 0.295 Chirality : 0.042 0.185 3540 Planarity : 0.004 0.065 3983 Dihedral : 8.098 151.121 3213 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 13.43 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.38 % Favored : 95.29 % Rotamer: Outliers : 1.58 % Allowed : 16.56 % Favored : 81.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.72 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.16), residues: 2763 helix: 0.72 (0.17), residues: 1021 sheet: -0.11 (0.26), residues: 424 loop : -0.41 (0.17), residues: 1318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 350 HIS 0.003 0.001 HIS D 109 PHE 0.021 0.001 PHE B 668 TYR 0.015 0.001 TYR F 482 ARG 0.007 0.000 ARG F 42 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4772.10 seconds wall clock time: 86 minutes 35.97 seconds (5195.97 seconds total)