Starting phenix.real_space_refine on Sat Nov 16 08:57:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jcz_36170/11_2024/8jcz_36170.cif" } resolution = 3.0 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= 0.042 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 65 5.16 5 C 6631 2.51 5 N 1843 2.21 5 O 2001 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 11 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 10540 Number of models: 1 Model: "" Number of chains: 4 Chain: "2" Number of atoms: 5237 Number of conformers: 1 Conformer: "" Number of residues, atoms: 761, 5237 Classifications: {'peptide': 761} Incomplete info: {'truncation_to_alanine': 184} Link IDs: {'PTRANS': 37, 'TRANS': 723} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 722 Unresolved non-hydrogen angles: 930 Unresolved non-hydrogen dihedrals: 598 Unresolved non-hydrogen chiralities: 73 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 8, 'TRP:plan': 3, 'ASP:plan': 7, 'PHE:plan': 13, 'GLU:plan': 16, 'ARG:plan': 19} Unresolved non-hydrogen planarities: 422 Chain: "3" Number of atoms: 5223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 743, 5223 Classifications: {'peptide': 743} Incomplete info: {'truncation_to_alanine': 163} Link IDs: {'PTRANS': 28, 'TRANS': 714} Chain breaks: 4 Unresolved non-hydrogen bonds: 692 Unresolved non-hydrogen angles: 882 Unresolved non-hydrogen dihedrals: 592 Unresolved non-hydrogen chiralities: 56 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 10, 'TRP:plan': 4, 'ASP:plan': 9, 'PHE:plan': 13, 'GLU:plan': 11, 'ARG:plan': 15} Unresolved non-hydrogen planarities: 401 Chain: "2" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 40 Unusual residues: {'NAG': 1, 'Z99': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "3" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 40 Unusual residues: {'NAG': 1, 'Z99': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 7.70, per 1000 atoms: 0.73 Number of scatterers: 10540 At special positions: 0 Unit cell: (88.893, 121.023, 183.141, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 65 16.00 O 2001 8.00 N 1843 7.00 C 6631 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=18, symmetry=0 Simple disulfide: pdb=" SG CYS 2 50 " - pdb=" SG CYS 2 92 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 234 " - pdb=" SG CYS 2 518 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 355 " - pdb=" SG CYS 2 362 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 400 " - pdb=" SG CYS 2 407 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 500 " - pdb=" SG CYS 2 519 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 504 " - pdb=" SG CYS 2 522 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 525 " - pdb=" SG CYS 2 537 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 540 " - pdb=" SG CYS 2 553 " distance=2.03 Simple disulfide: pdb=" SG CYS 2 632 " - pdb=" SG CYS 2 721 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 57 " - pdb=" SG CYS 3 99 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 240 " - pdb=" SG CYS 3 527 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 361 " - pdb=" SG CYS 3 373 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 412 " - pdb=" SG CYS 3 419 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 509 " - pdb=" SG CYS 3 528 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 513 " - pdb=" SG CYS 3 531 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 534 " - pdb=" SG CYS 3 546 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 549 " - pdb=" SG CYS 3 562 " distance=2.03 Simple disulfide: pdb=" SG CYS 3 641 " - pdb=" SG CYS 3 730 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG 22001 " - " ASN 2 203 " " NAG 32001 " - " ASN 3 209 " Time building additional restraints: 2.26 Conformation dependent library (CDL) restraints added in 1.5 seconds 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2818 Finding SS restraints... Secondary structure from input PDB file: 44 helices and 12 sheets defined 48.1% alpha, 9.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.04 Creating SS restraints... Processing helix chain '2' and resid 59 through 74 Processing helix chain '2' and resid 94 through 108 removed outlier: 4.034A pdb=" N ASP 2 104 " --> pdb=" O GLU 2 100 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N PHE 2 105 " --> pdb=" O GLN 2 101 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL 2 106 " --> pdb=" O ALA 2 102 " (cutoff:3.500A) Processing helix chain '2' and resid 144 through 158 removed outlier: 4.170A pdb=" N LEU 2 157 " --> pdb=" O ASN 2 153 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N PHE 2 158 " --> pdb=" O LEU 2 154 " (cutoff:3.500A) Processing helix chain '2' and resid 169 through 173 removed outlier: 3.724A pdb=" N LEU 2 172 " --> pdb=" O SER 2 169 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER 2 173 " --> pdb=" O ALA 2 170 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 169 through 173' Processing helix chain '2' and resid 188 through 202 removed outlier: 4.011A pdb=" N ALA 2 192 " --> pdb=" O ASP 2 188 " (cutoff:3.500A) Processing helix chain '2' and resid 214 through 231 removed outlier: 3.538A pdb=" N GLU 2 218 " --> pdb=" O GLY 2 214 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLY 2 220 " --> pdb=" O TYR 2 216 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ILE 2 221 " --> pdb=" O GLY 2 217 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU 2 222 " --> pdb=" O GLU 2 218 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA 2 223 " --> pdb=" O THR 2 219 " (cutoff:3.500A) Processing helix chain '2' and resid 246 through 259 Processing helix chain '2' and resid 271 through 286 Processing helix chain '2' and resid 324 through 333 Processing helix chain '2' and resid 344 through 353 Processing helix chain '2' and resid 377 through 400 removed outlier: 3.813A pdb=" N VAL 2 381 " --> pdb=" O LYS 2 377 " (cutoff:3.500A) Processing helix chain '2' and resid 414 through 422 Processing helix chain '2' and resid 565 through 567 No H-bonds generated for 'chain '2' and resid 565 through 567' Processing helix chain '2' and resid 568 through 594 removed outlier: 3.583A pdb=" N VAL 2 572 " --> pdb=" O ALA 2 568 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ALA 2 594 " --> pdb=" O VAL 2 590 " (cutoff:3.500A) Processing helix chain '2' and resid 603 through 626 removed outlier: 3.849A pdb=" N TYR 2 607 " --> pdb=" O ARG 2 603 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS 2 626 " --> pdb=" O ILE 2 622 " (cutoff:3.500A) Processing helix chain '2' and resid 632 through 660 removed outlier: 3.535A pdb=" N GLY 2 640 " --> pdb=" O ARG 2 636 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE 2 660 " --> pdb=" O ARG 2 656 " (cutoff:3.500A) Processing helix chain '2' and resid 677 through 701 Processing helix chain '2' and resid 726 through 750 removed outlier: 3.522A pdb=" N GLY 2 730 " --> pdb=" O ALA 2 726 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER 2 731 " --> pdb=" O SER 2 727 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LYS 2 748 " --> pdb=" O LEU 2 744 " (cutoff:3.500A) Processing helix chain '2' and resid 755 through 784 Proline residue: 2 778 - end of helix Processing helix chain '2' and resid 786 through 819 removed outlier: 4.178A pdb=" N THR 2 791 " --> pdb=" O TYR 2 787 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N THR 2 792 " --> pdb=" O ARG 2 788 " (cutoff:3.500A) Proline residue: 2 812 - end of helix removed outlier: 3.932A pdb=" N HIS 2 815 " --> pdb=" O ALA 2 811 " (cutoff:3.500A) Processing helix chain '3' and resid 65 through 82 Processing helix chain '3' and resid 101 through 110 Processing helix chain '3' and resid 150 through 164 removed outlier: 4.253A pdb=" N LEU 3 163 " --> pdb=" O ASN 3 159 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N PHE 3 164 " --> pdb=" O LEU 3 160 " (cutoff:3.500A) Processing helix chain '3' and resid 175 through 180 removed outlier: 3.543A pdb=" N LEU 3 178 " --> pdb=" O SER 3 175 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASP 3 180 " --> pdb=" O LYS 3 177 " (cutoff:3.500A) Processing helix chain '3' and resid 194 through 208 removed outlier: 3.929A pdb=" N ALA 3 198 " --> pdb=" O ASP 3 194 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA 3 202 " --> pdb=" O ALA 3 198 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLU 3 203 " --> pdb=" O LYS 3 199 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ILE 3 204 " --> pdb=" O ALA 3 200 " (cutoff:3.500A) Processing helix chain '3' and resid 221 through 237 removed outlier: 4.052A pdb=" N THR 3 225 " --> pdb=" O ASP 3 221 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY 3 226 " --> pdb=" O TYR 3 222 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU 3 228 " --> pdb=" O GLU 3 224 " (cutoff:3.500A) Processing helix chain '3' and resid 252 through 265 Processing helix chain '3' and resid 277 through 292 removed outlier: 3.600A pdb=" N ARG 3 290 " --> pdb=" O ALA 3 286 " (cutoff:3.500A) Processing helix chain '3' and resid 313 through 318 removed outlier: 3.621A pdb=" N ALA 3 317 " --> pdb=" O SER 3 313 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N TYR 3 318 " --> pdb=" O GLU 3 314 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 313 through 318' Processing helix chain '3' and resid 330 through 339 removed outlier: 3.528A pdb=" N ARG 3 335 " --> pdb=" O ARG 3 331 " (cutoff:3.500A) Processing helix chain '3' and resid 350 through 359 Processing helix chain '3' and resid 387 through 389 No H-bonds generated for 'chain '3' and resid 387 through 389' Processing helix chain '3' and resid 390 through 412 removed outlier: 3.792A pdb=" N ALA 3 403 " --> pdb=" O ALA 3 399 " (cutoff:3.500A) Processing helix chain '3' and resid 419 through 423 Processing helix chain '3' and resid 426 through 434 Processing helix chain '3' and resid 493 through 497 Processing helix chain '3' and resid 574 through 598 removed outlier: 4.322A pdb=" N GLY 3 579 " --> pdb=" O ALA 3 575 " (cutoff:3.500A) Proline residue: 3 580 - end of helix Processing helix chain '3' and resid 612 through 633 removed outlier: 3.795A pdb=" N THR 3 629 " --> pdb=" O SER 3 625 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N PHE 3 630 " --> pdb=" O TYR 3 626 " (cutoff:3.500A) Processing helix chain '3' and resid 641 through 665 removed outlier: 4.448A pdb=" N ARG 3 645 " --> pdb=" O CYS 3 641 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS 3 662 " --> pdb=" O ALA 3 658 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N CYS 3 665 " --> pdb=" O THR 3 661 " (cutoff:3.500A) Processing helix chain '3' and resid 685 through 708 removed outlier: 3.654A pdb=" N LEU 3 693 " --> pdb=" O VAL 3 689 " (cutoff:3.500A) Processing helix chain '3' and resid 720 through 724 Processing helix chain '3' and resid 737 through 758 removed outlier: 3.796A pdb=" N THR 3 758 " --> pdb=" O TYR 3 754 " (cutoff:3.500A) Processing helix chain '3' and resid 768 through 792 Proline residue: 3 787 - end of helix removed outlier: 3.985A pdb=" N TYR 3 790 " --> pdb=" O LEU 3 786 " (cutoff:3.500A) Processing helix chain '3' and resid 796 through 825 removed outlier: 4.242A pdb=" N THR 3 800 " --> pdb=" O TYR 3 796 " (cutoff:3.500A) Proline residue: 3 821 - end of helix Processing sheet with id=AA1, first strand: chain '2' and resid 25 through 28 removed outlier: 4.185A pdb=" N GLY 2 36 " --> pdb=" O HIS 2 87 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N VAL 2 33 " --> pdb=" O ILE 2 136 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLY 2 138 " --> pdb=" O VAL 2 33 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '2' and resid 41 through 43 Processing sheet with id=AA3, first strand: chain '2' and resid 162 through 164 Processing sheet with id=AA4, first strand: chain '2' and resid 206 through 207 Processing sheet with id=AA5, first strand: chain '2' and resid 240 through 241 removed outlier: 6.866A pdb=" N ALA 2 211 " --> pdb=" O VAL 2 241 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER 2 212 " --> pdb=" O PHE 2 269 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N ALA 2 266 " --> pdb=" O VAL 2 292 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 314 through 319 removed outlier: 4.222A pdb=" N ALA 2 314 " --> pdb=" O TYR 2 458 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N TYR 2 453 " --> pdb=" O TYR 2 473 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N TYR 2 473 " --> pdb=" O TYR 2 453 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ILE 2 455 " --> pdb=" O VAL 2 471 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 428 through 429 removed outlier: 4.133A pdb=" N PHE 2 428 " --> pdb=" O VAL 2 441 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '2' and resid 507 through 513 removed outlier: 6.007A pdb=" N ASN 2 507 " --> pdb=" O CYS 2 522 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N CYS 2 522 " --> pdb=" O ASN 2 507 " (cutoff:3.500A) removed outlier: 8.415A pdb=" N VAL 2 509 " --> pdb=" O TRP 2 520 " (cutoff:3.500A) removed outlier: 8.607A pdb=" N TRP 2 520 " --> pdb=" O VAL 2 509 " (cutoff:3.500A) removed outlier: 10.535A pdb=" N SER 2 511 " --> pdb=" O CYS 2 518 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N CYS 2 518 " --> pdb=" O SER 2 511 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN 2 513 " --> pdb=" O GLU 2 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '2' and resid 530 through 531 Processing sheet with id=AB1, first strand: chain '3' and resid 33 through 35 removed outlier: 6.480A pdb=" N LEU 3 39 " --> pdb=" O GLY 3 92 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N HIS 3 94 " --> pdb=" O LEU 3 39 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N LEU 3 41 " --> pdb=" O HIS 3 94 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N LEU 3 96 " --> pdb=" O LEU 3 41 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N GLY 3 43 " --> pdb=" O LEU 3 96 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL 3 40 " --> pdb=" O ILE 3 142 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLY 3 144 " --> pdb=" O VAL 3 40 " (cutoff:3.500A) removed outlier: 8.717A pdb=" N ILE 3 169 " --> pdb=" O ALA 3 143 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N VAL 3 145 " --> pdb=" O ILE 3 169 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '3' and resid 48 through 50 removed outlier: 5.196A pdb=" N GLU 3 49 " --> pdb=" O GLY 3 58 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '3' and resid 240 through 244 removed outlier: 7.954A pdb=" N VAL 3 213 " --> pdb=" O ALA 3 242 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N ALA 3 244 " --> pdb=" O VAL 3 213 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N THR 3 215 " --> pdb=" O ALA 3 244 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N VAL 3 271 " --> pdb=" O TYR 3 212 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N VAL 3 272 " --> pdb=" O VAL 3 298 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N TRP 3 297 " --> pdb=" O ILE 3 321 " (cutoff:3.500A) removed outlier: 7.998A pdb=" N LEU 3 323 " --> pdb=" O TRP 3 297 " (cutoff:3.500A) removed outlier: 7.439A pdb=" N ALA 3 299 " --> pdb=" O LEU 3 323 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N LEU 3 325 " --> pdb=" O ALA 3 299 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N TYR 3 466 " --> pdb=" O HIS 3 485 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N HIS 3 485 " --> pdb=" O TYR 3 466 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N VAL 3 468 " --> pdb=" O VAL 3 483 " (cutoff:3.500A) 541 hydrogen bonds defined for protein. 1581 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: 2.54 Time building geometry restraints manager: 2.72 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: 2949 1.33 - 1.46: 2006 1.46 - 1.58: 5720 1.58 - 1.70: 0 1.70 - 1.82: 80 Bond restraints: 10755 Sorted by residual: bond pdb=" CAT Z99 22002 " pdb=" OAP Z99 22002 " ideal model delta sigma weight residual 1.364 1.455 -0.091 2.00e-02 2.50e+03 2.06e+01 bond pdb=" CAT Z99 32002 " pdb=" OAP Z99 32002 " ideal model delta sigma weight residual 1.364 1.453 -0.089 2.00e-02 2.50e+03 1.97e+01 bond pdb=" CAS Z99 32002 " pdb=" OAP Z99 32002 " ideal model delta sigma weight residual 1.369 1.452 -0.083 2.00e-02 2.50e+03 1.72e+01 bond pdb=" CAS Z99 22002 " pdb=" OAP Z99 22002 " ideal model delta sigma weight residual 1.369 1.451 -0.082 2.00e-02 2.50e+03 1.68e+01 bond pdb=" CA PRO 3 192 " pdb=" C PRO 3 192 " ideal model delta sigma weight residual 1.517 1.537 -0.020 6.70e-03 2.23e+04 8.52e+00 ... (remaining 10750 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.85: 14463 1.85 - 3.71: 188 3.71 - 5.56: 45 5.56 - 7.42: 8 7.42 - 9.27: 7 Bond angle restraints: 14711 Sorted by residual: angle pdb=" CAX Z99 22002 " pdb=" CAZ Z99 22002 " pdb=" CAY Z99 22002 " ideal model delta sigma weight residual 120.67 111.40 9.27 3.00e+00 1.11e-01 9.55e+00 angle pdb=" O PRO 3 192 " pdb=" C PRO 3 192 " pdb=" N PRO 3 193 " ideal model delta sigma weight residual 121.15 122.60 -1.45 4.70e-01 4.53e+00 9.46e+00 angle pdb=" CAX Z99 32002 " pdb=" CAZ Z99 32002 " pdb=" CAY Z99 32002 " ideal model delta sigma weight residual 120.67 111.88 8.79 3.00e+00 1.11e-01 8.58e+00 angle pdb=" CG1 VAL 3 504 " pdb=" CB VAL 3 504 " pdb=" CG2 VAL 3 504 " ideal model delta sigma weight residual 110.80 104.37 6.43 2.20e+00 2.07e-01 8.53e+00 angle pdb=" N VAL 3 474 " pdb=" CA VAL 3 474 " pdb=" C VAL 3 474 " ideal model delta sigma weight residual 108.86 104.23 4.63 1.63e+00 3.76e-01 8.07e+00 ... (remaining 14706 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.86: 6329 35.86 - 71.72: 107 71.72 - 107.57: 12 107.57 - 143.43: 4 143.43 - 179.29: 2 Dihedral angle restraints: 6454 sinusoidal: 2101 harmonic: 4353 Sorted by residual: dihedral pdb=" CB CYS 2 400 " pdb=" SG CYS 2 400 " pdb=" SG CYS 2 407 " pdb=" CB CYS 2 407 " ideal model delta sinusoidal sigma weight residual 93.00 -179.62 -87.38 1 1.00e+01 1.00e-02 9.16e+01 dihedral pdb=" CB CYS 3 57 " pdb=" SG CYS 3 57 " pdb=" SG CYS 3 99 " pdb=" CB CYS 3 99 " ideal model delta sinusoidal sigma weight residual -86.00 -158.80 72.80 1 1.00e+01 1.00e-02 6.76e+01 dihedral pdb=" CB CYS 2 525 " pdb=" SG CYS 2 525 " pdb=" SG CYS 2 537 " pdb=" CB CYS 2 537 " ideal model delta sinusoidal sigma weight residual -86.00 -23.84 -62.16 1 1.00e+01 1.00e-02 5.12e+01 ... (remaining 6451 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.049: 1723 1.049 - 2.097: 0 2.097 - 3.146: 0 3.146 - 4.194: 0 4.194 - 5.243: 2 Chirality restraints: 1725 Sorted by residual: chirality pdb=" CAW Z99 32002 " pdb=" CAN Z99 32002 " pdb=" CAU Z99 32002 " pdb=" CAV Z99 32002 " both_signs ideal model delta sigma weight residual False 2.61 -2.63 5.24 2.00e-01 2.50e+01 6.87e+02 chirality pdb=" CAW Z99 22002 " pdb=" CAN Z99 22002 " pdb=" CAU Z99 22002 " pdb=" CAV Z99 22002 " both_signs ideal model delta sigma weight residual False 2.61 -2.46 5.07 2.00e-01 2.50e+01 6.43e+02 chirality pdb=" CAZ Z99 22002 " pdb=" CAO Z99 22002 " pdb=" CAX Z99 22002 " pdb=" CAY Z99 22002 " both_signs ideal model delta sigma weight residual True 2.39 -2.72 -0.33 2.00e-01 2.50e+01 2.74e+00 ... (remaining 1722 not shown) Planarity restraints: 1932 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG 2 74 " -0.201 9.50e-02 1.11e+02 8.99e-02 4.98e+00 pdb=" NE ARG 2 74 " 0.013 2.00e-02 2.50e+03 pdb=" CZ ARG 2 74 " -0.000 2.00e-02 2.50e+03 pdb=" NH1 ARG 2 74 " 0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG 2 74 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU 2 495 " 0.010 2.00e-02 2.50e+03 1.95e-02 3.81e+00 pdb=" C LEU 2 495 " -0.034 2.00e-02 2.50e+03 pdb=" O LEU 2 495 " 0.012 2.00e-02 2.50e+03 pdb=" N PRO 2 496 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA 2 132 " -0.031 5.00e-02 4.00e+02 4.65e-02 3.46e+00 pdb=" N PRO 2 133 " 0.080 5.00e-02 4.00e+02 pdb=" CA PRO 2 133 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO 2 133 " -0.026 5.00e-02 4.00e+02 ... (remaining 1929 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 2127 2.78 - 3.31: 10228 3.31 - 3.84: 17439 3.84 - 4.37: 19306 4.37 - 4.90: 33731 Nonbonded interactions: 82831 Sorted by model distance: nonbonded pdb=" O SER 3 255 " pdb=" OG SER 3 258 " model vdw 2.247 3.040 nonbonded pdb=" OG SER 2 148 " pdb=" OG SER 2 167 " model vdw 2.303 3.040 nonbonded pdb=" O LEU 3 39 " pdb=" N GLY 3 92 " model vdw 2.307 3.120 nonbonded pdb=" OD1 ASP 3 334 " pdb=" NE2 GLN 3 386 " model vdw 2.309 3.120 nonbonded pdb=" O ALA 3 658 " pdb=" OG1 THR 3 661 " model vdw 2.311 3.040 ... (remaining 82826 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.400 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.320 Check model and map are aligned: 0.070 Set scattering table: 0.080 Process input model: 25.560 Find NCS groups from input model: 0.160 Set up NCS constraints: 0.030 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:13.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7153 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 10755 Z= 0.220 Angle : 0.567 9.272 14711 Z= 0.271 Chirality : 0.181 5.243 1725 Planarity : 0.004 0.090 1930 Dihedral : 14.971 179.291 3582 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.44 % Favored : 95.56 % Rotamer: Outliers : 0.22 % Allowed : 7.03 % Favored : 92.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.07 (0.22), residues: 1486 helix: 2.13 (0.21), residues: 646 sheet: -0.64 (0.55), residues: 114 loop : -1.92 (0.21), residues: 726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 2 297 HIS 0.004 0.001 HIS 2 77 PHE 0.008 0.001 PHE 3 195 TYR 0.023 0.001 TYR 3 256 ARG 0.004 0.000 ARG 2 445 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 97 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 95 time to evaluate : 1.132 Fit side-chains outliers start: 2 outliers final: 1 residues processed: 96 average time/residue: 0.9372 time to fit residues: 100.3539 Evaluate side-chains 95 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 94 time to evaluate : 1.199 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 474 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 126 optimal weight: 10.0000 chunk 113 optimal weight: 4.9990 chunk 63 optimal weight: 9.9990 chunk 38 optimal weight: 0.9980 chunk 76 optimal weight: 2.9990 chunk 60 optimal weight: 7.9990 chunk 117 optimal weight: 1.9990 chunk 45 optimal weight: 0.0020 chunk 71 optimal weight: 7.9990 chunk 87 optimal weight: 0.0030 chunk 136 optimal weight: 5.9990 overall best weight: 1.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 374 GLN 3 386 GLN 3 472 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7396 moved from start: 0.1360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 10755 Z= 0.399 Angle : 0.647 12.264 14711 Z= 0.323 Chirality : 0.045 0.197 1725 Planarity : 0.004 0.052 1930 Dihedral : 4.768 51.093 1686 Min Nonbonded Distance : 2.545 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.59 % Favored : 94.41 % Rotamer: Outliers : 1.30 % Allowed : 8.32 % Favored : 90.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.07 (0.22), residues: 1486 helix: 2.05 (0.20), residues: 658 sheet: -0.94 (0.48), residues: 135 loop : -2.06 (0.22), residues: 693 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP 3 303 HIS 0.004 0.001 HIS 3 94 PHE 0.015 0.002 PHE 3 195 TYR 0.015 0.002 TYR 2 165 ARG 0.006 0.001 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 103 time to evaluate : 1.138 Fit side-chains REVERT: 2 29 GLU cc_start: 0.6370 (mp0) cc_final: 0.6158 (mp0) REVERT: 2 227 GLU cc_start: 0.6714 (mm-30) cc_final: 0.6309 (mp0) REVERT: 2 233 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7614 (pt) REVERT: 2 458 TYR cc_start: 0.8927 (t80) cc_final: 0.8686 (t80) REVERT: 3 201 MET cc_start: 0.7984 (ptt) cc_final: 0.7755 (ptt) REVERT: 3 434 TYR cc_start: 0.8324 (m-80) cc_final: 0.7376 (m-80) outliers start: 12 outliers final: 4 residues processed: 111 average time/residue: 1.0660 time to fit residues: 129.6135 Evaluate side-chains 92 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 87 time to evaluate : 1.138 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 233 ILE Chi-restraints excluded: chain 2 residue 259 GLN Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 3 residue 492 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 75 optimal weight: 6.9990 chunk 42 optimal weight: 0.9980 chunk 113 optimal weight: 0.7980 chunk 92 optimal weight: 2.9990 chunk 37 optimal weight: 0.1980 chunk 136 optimal weight: 20.0000 chunk 147 optimal weight: 20.0000 chunk 121 optimal weight: 0.3980 chunk 135 optimal weight: 0.8980 chunk 46 optimal weight: 20.0000 chunk 109 optimal weight: 0.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 3 472 GLN 3 473 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7375 moved from start: 0.1594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 10755 Z= 0.237 Angle : 0.524 7.058 14711 Z= 0.265 Chirality : 0.042 0.148 1725 Planarity : 0.003 0.035 1930 Dihedral : 4.366 54.337 1685 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 1.73 % Allowed : 9.95 % Favored : 88.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.12 (0.22), residues: 1486 helix: 2.06 (0.20), residues: 665 sheet: -1.21 (0.45), residues: 148 loop : -2.15 (0.22), residues: 673 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 2 291 HIS 0.004 0.001 HIS 3 485 PHE 0.015 0.001 PHE 3 195 TYR 0.013 0.001 TYR 3 478 ARG 0.008 0.000 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 101 time to evaluate : 1.158 Fit side-chains REVERT: 2 29 GLU cc_start: 0.6290 (mp0) cc_final: 0.6010 (mp0) REVERT: 2 43 LYS cc_start: 0.7537 (ttmm) cc_final: 0.7276 (tttt) REVERT: 2 233 ILE cc_start: 0.7803 (OUTLIER) cc_final: 0.7582 (pt) REVERT: 2 375 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.6819 (tm-30) REVERT: 2 414 ASN cc_start: 0.7401 (t0) cc_final: 0.7133 (t0) REVERT: 2 458 TYR cc_start: 0.8911 (t80) cc_final: 0.8659 (t80) REVERT: 3 199 LYS cc_start: 0.8386 (mtpp) cc_final: 0.8035 (mptp) REVERT: 3 201 MET cc_start: 0.7938 (ptt) cc_final: 0.7731 (ptt) REVERT: 3 227 ILE cc_start: 0.7689 (OUTLIER) cc_final: 0.7290 (tp) outliers start: 16 outliers final: 6 residues processed: 113 average time/residue: 0.9751 time to fit residues: 121.5243 Evaluate side-chains 100 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 91 time to evaluate : 1.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 226 LEU Chi-restraints excluded: chain 2 residue 233 ILE Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 481 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 134 optimal weight: 0.0670 chunk 102 optimal weight: 1.9990 chunk 70 optimal weight: 10.0000 chunk 15 optimal weight: 0.5980 chunk 65 optimal weight: 40.0000 chunk 91 optimal weight: 1.9990 chunk 136 optimal weight: 20.0000 chunk 144 optimal weight: 0.3980 chunk 71 optimal weight: 5.9990 chunk 129 optimal weight: 9.9990 chunk 39 optimal weight: 0.8980 overall best weight: 0.7920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 342 ASN 3 472 GLN 3 473 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.1897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 10755 Z= 0.278 Angle : 0.546 7.335 14711 Z= 0.276 Chirality : 0.042 0.162 1725 Planarity : 0.003 0.036 1930 Dihedral : 4.330 53.147 1685 Min Nonbonded Distance : 2.601 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.99 % Favored : 94.01 % Rotamer: Outliers : 2.27 % Allowed : 11.78 % Favored : 85.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.22), residues: 1486 helix: 2.06 (0.20), residues: 665 sheet: -1.33 (0.45), residues: 145 loop : -2.20 (0.22), residues: 676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 2 291 HIS 0.003 0.001 HIS 3 485 PHE 0.013 0.002 PHE 3 195 TYR 0.022 0.001 TYR 3 318 ARG 0.005 0.000 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 95 time to evaluate : 1.202 Fit side-chains REVERT: 2 29 GLU cc_start: 0.6457 (mp0) cc_final: 0.6190 (mp0) REVERT: 2 227 GLU cc_start: 0.6811 (OUTLIER) cc_final: 0.6490 (mp0) REVERT: 2 233 ILE cc_start: 0.7964 (OUTLIER) cc_final: 0.7736 (pt) REVERT: 2 375 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.6676 (tm-30) REVERT: 2 414 ASN cc_start: 0.7577 (t0) cc_final: 0.7284 (t0) REVERT: 2 458 TYR cc_start: 0.8939 (t80) cc_final: 0.8707 (t80) REVERT: 3 72 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7588 (ttt) REVERT: 3 141 LEU cc_start: 0.7720 (OUTLIER) cc_final: 0.7484 (tp) REVERT: 3 199 LYS cc_start: 0.8395 (mtpp) cc_final: 0.8081 (mptt) REVERT: 3 227 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7574 (tp) REVERT: 3 434 TYR cc_start: 0.8354 (m-80) cc_final: 0.7388 (m-80) outliers start: 21 outliers final: 7 residues processed: 109 average time/residue: 1.0350 time to fit residues: 124.0546 Evaluate side-chains 104 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 91 time to evaluate : 1.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 227 GLU Chi-restraints excluded: chain 2 residue 233 ILE Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 141 LEU Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 481 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 120 optimal weight: 0.2980 chunk 82 optimal weight: 0.9980 chunk 2 optimal weight: 3.9990 chunk 107 optimal weight: 2.9990 chunk 59 optimal weight: 9.9990 chunk 123 optimal weight: 0.0030 chunk 100 optimal weight: 0.6980 chunk 0 optimal weight: 1.9990 chunk 74 optimal weight: 9.9990 chunk 130 optimal weight: 6.9990 chunk 36 optimal weight: 0.9980 overall best weight: 0.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 3 472 GLN 3 473 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7397 moved from start: 0.2025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 10755 Z= 0.226 Angle : 0.515 6.292 14711 Z= 0.263 Chirality : 0.042 0.147 1725 Planarity : 0.003 0.036 1930 Dihedral : 4.161 52.792 1685 Min Nonbonded Distance : 2.609 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 2.38 % Allowed : 13.19 % Favored : 84.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.11 (0.22), residues: 1486 helix: 2.12 (0.20), residues: 664 sheet: -1.30 (0.45), residues: 147 loop : -2.18 (0.22), residues: 675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP 3 297 HIS 0.002 0.001 HIS 3 498 PHE 0.014 0.001 PHE 2 327 TYR 0.022 0.001 TYR 3 318 ARG 0.008 0.000 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 95 time to evaluate : 1.181 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6403 (mp0) cc_final: 0.6123 (mp0) REVERT: 2 227 GLU cc_start: 0.6798 (OUTLIER) cc_final: 0.6461 (mp0) REVERT: 2 233 ILE cc_start: 0.7966 (OUTLIER) cc_final: 0.7746 (pt) REVERT: 2 375 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.6541 (tm-30) REVERT: 2 414 ASN cc_start: 0.7667 (t0) cc_final: 0.7403 (t0) REVERT: 2 458 TYR cc_start: 0.8910 (t80) cc_final: 0.8676 (t80) REVERT: 3 72 MET cc_start: 0.8346 (OUTLIER) cc_final: 0.7562 (ttt) REVERT: 3 199 LYS cc_start: 0.8361 (mtpp) cc_final: 0.8046 (mptt) outliers start: 22 outliers final: 9 residues processed: 111 average time/residue: 1.0577 time to fit residues: 129.1757 Evaluate side-chains 103 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 90 time to evaluate : 1.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 227 GLU Chi-restraints excluded: chain 2 residue 233 ILE Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 391 MET Chi-restraints excluded: chain 3 residue 481 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 48 optimal weight: 0.0470 chunk 130 optimal weight: 5.9990 chunk 28 optimal weight: 0.9980 chunk 85 optimal weight: 0.0010 chunk 35 optimal weight: 2.9990 chunk 145 optimal weight: 20.0000 chunk 120 optimal weight: 0.9990 chunk 67 optimal weight: 5.9990 chunk 12 optimal weight: 0.5980 chunk 76 optimal weight: 0.0270 chunk 139 optimal weight: 10.0000 overall best weight: 0.3342 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 3 473 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7368 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 10755 Z= 0.164 Angle : 0.487 8.753 14711 Z= 0.247 Chirality : 0.041 0.145 1725 Planarity : 0.003 0.036 1930 Dihedral : 4.008 53.965 1685 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.85 % Favored : 94.15 % Rotamer: Outliers : 2.59 % Allowed : 13.73 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.02 (0.22), residues: 1486 helix: 2.22 (0.20), residues: 666 sheet: -1.41 (0.45), residues: 152 loop : -2.13 (0.22), residues: 668 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 2 487 HIS 0.002 0.001 HIS 2 390 PHE 0.012 0.001 PHE 3 195 TYR 0.023 0.001 TYR 3 318 ARG 0.007 0.000 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 98 time to evaluate : 1.160 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6423 (mp0) cc_final: 0.6165 (mp0) REVERT: 2 227 GLU cc_start: 0.6787 (OUTLIER) cc_final: 0.6457 (mp0) REVERT: 2 375 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7324 (tt0) REVERT: 2 414 ASN cc_start: 0.7705 (t0) cc_final: 0.7440 (t0) REVERT: 2 458 TYR cc_start: 0.8881 (t80) cc_final: 0.8666 (t80) REVERT: 3 72 MET cc_start: 0.8276 (OUTLIER) cc_final: 0.7483 (ttt) REVERT: 3 434 TYR cc_start: 0.8323 (m-80) cc_final: 0.7388 (m-80) outliers start: 24 outliers final: 11 residues processed: 117 average time/residue: 0.9787 time to fit residues: 126.6634 Evaluate side-chains 109 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 95 time to evaluate : 1.204 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 227 GLU Chi-restraints excluded: chain 2 residue 290 THR Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 41 LEU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 93 VAL Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 798 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 16 optimal weight: 2.9990 chunk 82 optimal weight: 1.9990 chunk 105 optimal weight: 1.9990 chunk 122 optimal weight: 10.0000 chunk 81 optimal weight: 0.6980 chunk 144 optimal weight: 20.0000 chunk 90 optimal weight: 0.9980 chunk 88 optimal weight: 1.9990 chunk 66 optimal weight: 0.2980 chunk 89 optimal weight: 0.9990 chunk 57 optimal weight: 9.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 56 HIS 2 342 ASN 3 473 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7441 moved from start: 0.2357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 10755 Z= 0.333 Angle : 0.590 12.736 14711 Z= 0.295 Chirality : 0.043 0.166 1725 Planarity : 0.004 0.037 1930 Dihedral : 4.246 54.354 1685 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.26 % Favored : 93.74 % Rotamer: Outliers : 3.24 % Allowed : 14.05 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.22), residues: 1486 helix: 2.04 (0.20), residues: 675 sheet: -1.31 (0.44), residues: 156 loop : -2.22 (0.22), residues: 655 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP 3 303 HIS 0.003 0.001 HIS 3 94 PHE 0.014 0.002 PHE 2 224 TYR 0.023 0.002 TYR 3 318 ARG 0.008 0.000 ARG 2 229 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 89 time to evaluate : 1.126 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6484 (mp0) cc_final: 0.6195 (mp0) REVERT: 2 227 GLU cc_start: 0.6970 (OUTLIER) cc_final: 0.6609 (mp0) REVERT: 2 233 ILE cc_start: 0.7967 (pt) cc_final: 0.7763 (pt) REVERT: 2 269 PHE cc_start: 0.8428 (OUTLIER) cc_final: 0.7868 (m-80) REVERT: 2 375 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.6682 (tm-30) REVERT: 2 414 ASN cc_start: 0.7817 (t0) cc_final: 0.7517 (t0) REVERT: 2 458 TYR cc_start: 0.8932 (t80) cc_final: 0.8722 (t80) REVERT: 3 72 MET cc_start: 0.8394 (OUTLIER) cc_final: 0.7630 (ttt) REVERT: 3 228 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.7304 (mp0) outliers start: 30 outliers final: 11 residues processed: 110 average time/residue: 1.0643 time to fit residues: 128.4256 Evaluate side-chains 106 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 90 time to evaluate : 1.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 227 GLU Chi-restraints excluded: chain 2 residue 259 GLN Chi-restraints excluded: chain 2 residue 269 PHE Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 98 THR Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 228 GLU Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 798 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 86 optimal weight: 0.7980 chunk 43 optimal weight: 0.8980 chunk 28 optimal weight: 0.3980 chunk 91 optimal weight: 0.9990 chunk 98 optimal weight: 1.9990 chunk 71 optimal weight: 20.0000 chunk 13 optimal weight: 0.9990 chunk 113 optimal weight: 0.9980 chunk 131 optimal weight: 0.0770 chunk 138 optimal weight: 8.9990 chunk 126 optimal weight: 0.3980 overall best weight: 0.5138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 56 HIS 3 473 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7405 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 10755 Z= 0.208 Angle : 0.529 10.674 14711 Z= 0.266 Chirality : 0.041 0.145 1725 Planarity : 0.004 0.082 1930 Dihedral : 4.113 54.219 1685 Min Nonbonded Distance : 2.604 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.85 % Favored : 94.15 % Rotamer: Outliers : 2.16 % Allowed : 14.38 % Favored : 83.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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 (0.22), residues: 1486 helix: 2.07 (0.20), residues: 676 sheet: -1.50 (0.43), residues: 163 loop : -2.13 (0.23), residues: 647 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP 2 349 HIS 0.002 0.001 HIS 2 87 PHE 0.012 0.001 PHE 3 195 TYR 0.022 0.001 TYR 3 318 ARG 0.014 0.000 ARG 3 235 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 95 time to evaluate : 1.139 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6417 (mp0) cc_final: 0.6134 (mp0) REVERT: 2 233 ILE cc_start: 0.7946 (pt) cc_final: 0.7726 (pt) REVERT: 2 375 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.6541 (tm-30) REVERT: 2 414 ASN cc_start: 0.7788 (t0) cc_final: 0.7568 (t0) REVERT: 2 458 TYR cc_start: 0.8894 (t80) cc_final: 0.8684 (t80) REVERT: 3 72 MET cc_start: 0.8347 (OUTLIER) cc_final: 0.7563 (ttt) REVERT: 3 235 ARG cc_start: 0.7058 (ttm110) cc_final: 0.6756 (mtt-85) outliers start: 20 outliers final: 11 residues processed: 108 average time/residue: 1.0121 time to fit residues: 120.1618 Evaluate side-chains 103 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 90 time to evaluate : 1.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 41 LEU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 98 THR Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 798 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 134 optimal weight: 9.9990 chunk 138 optimal weight: 8.9990 chunk 81 optimal weight: 0.9980 chunk 58 optimal weight: 6.9990 chunk 105 optimal weight: 0.5980 chunk 41 optimal weight: 0.9990 chunk 121 optimal weight: 0.0050 chunk 127 optimal weight: 0.8980 chunk 88 optimal weight: 0.9990 chunk 142 optimal weight: 6.9990 chunk 86 optimal weight: 0.4980 overall best weight: 0.5994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 56 HIS 3 473 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7413 moved from start: 0.2483 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 10755 Z= 0.227 Angle : 0.544 10.419 14711 Z= 0.273 Chirality : 0.041 0.148 1725 Planarity : 0.004 0.079 1930 Dihedral : 4.111 53.902 1685 Min Nonbonded Distance : 2.602 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.26 % Favored : 93.74 % Rotamer: Outliers : 1.84 % Allowed : 15.46 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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 (0.22), residues: 1486 helix: 2.11 (0.20), residues: 673 sheet: -1.52 (0.43), residues: 163 loop : -2.14 (0.22), residues: 650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 210 HIS 0.003 0.001 HIS 3 94 PHE 0.012 0.001 PHE 3 195 TYR 0.024 0.001 TYR 3 318 ARG 0.016 0.000 ARG 3 235 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 95 time to evaluate : 1.157 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6445 (mp0) cc_final: 0.6171 (mp0) REVERT: 2 233 ILE cc_start: 0.7957 (pt) cc_final: 0.7735 (pt) REVERT: 2 285 LEU cc_start: 0.8146 (mp) cc_final: 0.7944 (mt) REVERT: 2 375 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.6551 (tm-30) REVERT: 2 414 ASN cc_start: 0.7755 (t0) cc_final: 0.7551 (t0) REVERT: 2 458 TYR cc_start: 0.8896 (t80) cc_final: 0.8694 (t80) REVERT: 3 72 MET cc_start: 0.8353 (OUTLIER) cc_final: 0.7573 (ttt) REVERT: 3 235 ARG cc_start: 0.7075 (ttm110) cc_final: 0.6783 (mtt-85) outliers start: 17 outliers final: 10 residues processed: 105 average time/residue: 1.0527 time to fit residues: 121.9447 Evaluate side-chains 101 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 89 time to evaluate : 1.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 98 THR Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 227 ILE Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 798 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 67 optimal weight: 10.0000 chunk 99 optimal weight: 0.1980 chunk 149 optimal weight: 6.9990 chunk 137 optimal weight: 0.0050 chunk 118 optimal weight: 1.9990 chunk 12 optimal weight: 0.9990 chunk 91 optimal weight: 0.5980 chunk 72 optimal weight: 8.9990 chunk 94 optimal weight: 0.5980 chunk 126 optimal weight: 0.0030 chunk 36 optimal weight: 0.8980 overall best weight: 0.2804 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 56 HIS 2 342 ASN 3 473 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 moved from start: 0.2462 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 10755 Z= 0.161 Angle : 0.517 10.155 14711 Z= 0.258 Chirality : 0.040 0.139 1725 Planarity : 0.003 0.071 1930 Dihedral : 4.015 53.832 1685 Min Nonbonded Distance : 2.531 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 1.84 % Allowed : 15.46 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.02 (0.23), residues: 1486 helix: 2.22 (0.20), residues: 671 sheet: -1.44 (0.44), residues: 163 loop : -2.10 (0.23), residues: 652 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP 2 487 HIS 0.002 0.000 HIS 2 390 PHE 0.012 0.001 PHE 3 195 TYR 0.024 0.001 TYR 3 318 ARG 0.016 0.000 ARG 3 235 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2972 Ramachandran restraints generated. 1486 Oldfield, 0 Emsley, 1486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 88 time to evaluate : 1.136 Fit side-chains revert: symmetry clash REVERT: 2 29 GLU cc_start: 0.6427 (mp0) cc_final: 0.6160 (mp0) REVERT: 2 375 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7350 (tt0) REVERT: 2 458 TYR cc_start: 0.8841 (t80) cc_final: 0.8636 (t80) REVERT: 3 72 MET cc_start: 0.8283 (OUTLIER) cc_final: 0.7488 (ttt) REVERT: 3 235 ARG cc_start: 0.7061 (ttm110) cc_final: 0.6783 (mtt-85) outliers start: 17 outliers final: 8 residues processed: 100 average time/residue: 1.0179 time to fit residues: 112.2081 Evaluate side-chains 96 residues out of total 1274 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 86 time to evaluate : 1.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 82 VAL Chi-restraints excluded: chain 2 residue 100 GLU Chi-restraints excluded: chain 2 residue 317 ILE Chi-restraints excluded: chain 2 residue 375 GLU Chi-restraints excluded: chain 3 residue 69 LEU Chi-restraints excluded: chain 3 residue 72 MET Chi-restraints excluded: chain 3 residue 98 THR Chi-restraints excluded: chain 3 residue 191 VAL Chi-restraints excluded: chain 3 residue 481 LEU Chi-restraints excluded: chain 3 residue 798 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 109 optimal weight: 0.6980 chunk 17 optimal weight: 2.9990 chunk 33 optimal weight: 0.6980 chunk 119 optimal weight: 1.9990 chunk 49 optimal weight: 9.9990 chunk 122 optimal weight: 5.9990 chunk 15 optimal weight: 0.9990 chunk 21 optimal weight: 0.9980 chunk 104 optimal weight: 0.9990 chunk 6 optimal weight: 1.9990 chunk 86 optimal weight: 0.5980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 2 56 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4534 r_free = 0.4534 target = 0.229371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.144346 restraints weight = 10942.966| |-----------------------------------------------------------------------------| r_work (start): 0.3679 rms_B_bonded: 2.17 r_work: 0.3360 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.3360 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.2594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 10755 Z= 0.276 Angle : 0.565 10.261 14711 Z= 0.282 Chirality : 0.042 0.156 1725 Planarity : 0.004 0.076 1930 Dihedral : 4.154 53.780 1685 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.33 % Favored : 93.67 % Rotamer: Outliers : 1.51 % Allowed : 16.22 % Favored : 82.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.06 (0.22), residues: 1486 helix: 2.16 (0.20), residues: 675 sheet: -1.55 (0.43), residues: 163 loop : -2.14 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 3 303 HIS 0.003 0.001 HIS 3 94 PHE 0.013 0.002 PHE 3 275 TYR 0.025 0.002 TYR 3 318 ARG 0.016 0.001 ARG 3 235 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3185.51 seconds wall clock time: 70 minutes 55.07 seconds (4255.07 seconds total)