Starting phenix.real_space_refine on Wed Sep 17 07:51:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.cif Found real_map, /net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.67 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.map" model { file = "/net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9nes_49333/09_2025/9nes_49333.cif" } resolution = 2.67 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.002 sd= 0.084 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: 5 Type Number sf(0) Gaussians K 2 8.98 5 S 28 5.16 5 C 4584 2.51 5 N 976 2.21 5 O 1061 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 6651 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 1572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1572 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 3 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 22 Chain: "B" Number of atoms: 1572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1572 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 3 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 22 Chain: "C" Number of atoms: 1572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1572 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 3 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 22 Chain: "D" Number of atoms: 1572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1572 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 7, 'TRANS': 192} Chain breaks: 3 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'ARG:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 22 Chain: "A" Number of atoms: 90 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 90 Unusual residues: {' K': 2, 'POV': 8} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 328 Unresolved non-hydrogen angles: 395 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'POV:plan-1': 7, 'POV:plan-2': 6, 'POV:plan-3': 6} Unresolved non-hydrogen planarities: 67 Chain: "B" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 88 Unusual residues: {'POV': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 328 Unresolved non-hydrogen angles: 395 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'POV:plan-1': 7, 'POV:plan-2': 6, 'POV:plan-3': 6} Unresolved non-hydrogen planarities: 67 Chain: "C" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 88 Unusual residues: {'POV': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 328 Unresolved non-hydrogen angles: 395 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'POV:plan-3': 6, 'POV:plan-1': 7, 'POV:plan-2': 6} Unresolved non-hydrogen planarities: 67 Chain: "D" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 88 Unusual residues: {'POV': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 328 Unresolved non-hydrogen angles: 395 Unresolved non-hydrogen dihedrals: 292 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'POV:plan-3': 6, 'POV:plan-1': 7, 'POV:plan-2': 6} Unresolved non-hydrogen planarities: 67 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Time building chain proxies: 1.63, per 1000 atoms: 0.25 Number of scatterers: 6651 At special positions: 0 Unit cell: (97.11, 97.11, 63.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) K 2 19.00 S 28 16.00 O 1061 8.00 N 976 7.00 C 4584 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.67 Conformation dependent library (CDL) restraints added in 334.6 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1512 Finding SS restraints... Secondary structure from input PDB file: 48 helices and 0 sheets defined 86.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.19 Creating SS restraints... Processing helix chain 'A' and resid 226 through 248 Processing helix chain 'A' and resid 278 through 298 Processing helix chain 'A' and resid 311 through 319 Processing helix chain 'A' and resid 320 through 326 Processing helix chain 'A' and resid 358 through 368 Processing helix chain 'A' and resid 369 through 378 removed outlier: 3.612A pdb=" N ARG A 377 " --> pdb=" O LYS A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 379 through 392 removed outlier: 3.584A pdb=" N GLN A 383 " --> pdb=" O SER A 379 " (cutoff:3.500A) Processing helix chain 'A' and resid 392 through 419 Processing helix chain 'A' and resid 429 through 431 No H-bonds generated for 'chain 'A' and resid 429 through 431' Processing helix chain 'A' and resid 432 through 441 Processing helix chain 'A' and resid 452 through 472 Processing helix chain 'A' and resid 473 through 489 removed outlier: 3.670A pdb=" N ILE A 477 " --> pdb=" O PRO A 473 " (cutoff:3.500A) Processing helix chain 'B' and resid 227 through 248 Processing helix chain 'B' and resid 278 through 298 Processing helix chain 'B' and resid 311 through 319 Processing helix chain 'B' and resid 320 through 326 Processing helix chain 'B' and resid 358 through 368 Processing helix chain 'B' and resid 369 through 378 removed outlier: 3.620A pdb=" N ARG B 377 " --> pdb=" O LYS B 374 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 392 removed outlier: 3.586A pdb=" N GLN B 383 " --> pdb=" O SER B 379 " (cutoff:3.500A) Processing helix chain 'B' and resid 392 through 419 Processing helix chain 'B' and resid 429 through 431 No H-bonds generated for 'chain 'B' and resid 429 through 431' Processing helix chain 'B' and resid 432 through 441 Processing helix chain 'B' and resid 452 through 472 Processing helix chain 'B' and resid 473 through 489 removed outlier: 3.668A pdb=" N ILE B 477 " --> pdb=" O PRO B 473 " (cutoff:3.500A) Processing helix chain 'C' and resid 227 through 248 Processing helix chain 'C' and resid 278 through 298 Processing helix chain 'C' and resid 311 through 319 Processing helix chain 'C' and resid 320 through 326 Processing helix chain 'C' and resid 358 through 368 Processing helix chain 'C' and resid 369 through 378 removed outlier: 3.621A pdb=" N ARG C 377 " --> pdb=" O LYS C 374 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 392 removed outlier: 3.586A pdb=" N GLN C 383 " --> pdb=" O SER C 379 " (cutoff:3.500A) Processing helix chain 'C' and resid 392 through 419 Processing helix chain 'C' and resid 429 through 431 No H-bonds generated for 'chain 'C' and resid 429 through 431' Processing helix chain 'C' and resid 432 through 441 Processing helix chain 'C' and resid 452 through 472 Processing helix chain 'C' and resid 473 through 489 removed outlier: 3.669A pdb=" N ILE C 477 " --> pdb=" O PRO C 473 " (cutoff:3.500A) Processing helix chain 'D' and resid 227 through 248 Processing helix chain 'D' and resid 278 through 298 Processing helix chain 'D' and resid 311 through 319 Processing helix chain 'D' and resid 320 through 326 Processing helix chain 'D' and resid 358 through 368 Processing helix chain 'D' and resid 369 through 378 removed outlier: 3.611A pdb=" N ARG D 377 " --> pdb=" O LYS D 374 " (cutoff:3.500A) Processing helix chain 'D' and resid 379 through 392 removed outlier: 3.563A pdb=" N GLN D 383 " --> pdb=" O SER D 379 " (cutoff:3.500A) Processing helix chain 'D' and resid 392 through 419 Processing helix chain 'D' and resid 429 through 431 No H-bonds generated for 'chain 'D' and resid 429 through 431' Processing helix chain 'D' and resid 432 through 441 Processing helix chain 'D' and resid 452 through 472 Processing helix chain 'D' and resid 473 through 489 removed outlier: 3.674A pdb=" N ILE D 477 " --> pdb=" O PRO D 473 " (cutoff:3.500A) 497 hydrogen bonds defined for protein. 1419 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: 1.14 Time building geometry restraints manager: 0.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 920 1.31 - 1.43: 1833 1.43 - 1.55: 3879 1.55 - 1.68: 84 1.68 - 1.80: 44 Bond restraints: 6760 Sorted by residual: bond pdb=" C31 POV C 702 " pdb=" O31 POV C 702 " ideal model delta sigma weight residual 1.327 1.441 -0.114 2.00e-02 2.50e+03 3.23e+01 bond pdb=" C31 POV D 702 " pdb=" O31 POV D 702 " ideal model delta sigma weight residual 1.327 1.440 -0.113 2.00e-02 2.50e+03 3.22e+01 bond pdb=" C31 POV B 701 " pdb=" O31 POV B 701 " ideal model delta sigma weight residual 1.327 1.440 -0.113 2.00e-02 2.50e+03 3.17e+01 bond pdb=" C31 POV A 701 " pdb=" O31 POV A 701 " ideal model delta sigma weight residual 1.327 1.440 -0.113 2.00e-02 2.50e+03 3.17e+01 bond pdb=" C31 POV A 705 " pdb=" O31 POV A 705 " ideal model delta sigma weight residual 1.327 1.437 -0.110 2.00e-02 2.50e+03 3.04e+01 ... (remaining 6755 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.05: 8632 2.05 - 4.09: 272 4.09 - 6.14: 136 6.14 - 8.19: 20 8.19 - 10.23: 12 Bond angle restraints: 9072 Sorted by residual: angle pdb=" C32 POV D 702 " pdb=" C31 POV D 702 " pdb=" O31 POV D 702 " ideal model delta sigma weight residual 110.66 120.89 -10.23 3.00e+00 1.11e-01 1.16e+01 angle pdb=" C32 POV B 701 " pdb=" C31 POV B 701 " pdb=" O31 POV B 701 " ideal model delta sigma weight residual 110.66 120.88 -10.22 3.00e+00 1.11e-01 1.16e+01 angle pdb=" C32 POV A 701 " pdb=" C31 POV A 701 " pdb=" O31 POV A 701 " ideal model delta sigma weight residual 110.66 120.86 -10.20 3.00e+00 1.11e-01 1.16e+01 angle pdb=" C32 POV C 702 " pdb=" C31 POV C 702 " pdb=" O31 POV C 702 " ideal model delta sigma weight residual 110.66 120.82 -10.16 3.00e+00 1.11e-01 1.15e+01 angle pdb=" C32 POV C 706 " pdb=" C31 POV C 706 " pdb=" O31 POV C 706 " ideal model delta sigma weight residual 110.66 120.34 -9.68 3.00e+00 1.11e-01 1.04e+01 ... (remaining 9067 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 20.27: 3573 20.27 - 40.53: 273 40.53 - 60.80: 74 60.80 - 81.07: 4 81.07 - 101.34: 4 Dihedral angle restraints: 3928 sinusoidal: 1612 harmonic: 2316 Sorted by residual: dihedral pdb=" C3 POV B 701 " pdb=" C31 POV B 701 " pdb=" O31 POV B 701 " pdb=" C32 POV B 701 " ideal model delta sinusoidal sigma weight residual 172.61 71.27 101.34 1 3.00e+01 1.11e-03 1.28e+01 dihedral pdb=" C3 POV D 702 " pdb=" C31 POV D 702 " pdb=" O31 POV D 702 " pdb=" C32 POV D 702 " ideal model delta sinusoidal sigma weight residual 172.61 71.47 101.14 1 3.00e+01 1.11e-03 1.27e+01 dihedral pdb=" C3 POV A 701 " pdb=" C31 POV A 701 " pdb=" O31 POV A 701 " pdb=" C32 POV A 701 " ideal model delta sinusoidal sigma weight residual 172.61 71.59 101.02 1 3.00e+01 1.11e-03 1.27e+01 ... (remaining 3925 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 575 0.032 - 0.063: 331 0.063 - 0.095: 138 0.095 - 0.127: 43 0.127 - 0.158: 5 Chirality restraints: 1092 Sorted by residual: chirality pdb=" CA LEU B 472 " pdb=" N LEU B 472 " pdb=" C LEU B 472 " pdb=" CB LEU B 472 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.28e-01 chirality pdb=" CA LEU D 472 " pdb=" N LEU D 472 " pdb=" C LEU D 472 " pdb=" CB LEU D 472 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.11e-01 chirality pdb=" CA LEU A 472 " pdb=" N LEU A 472 " pdb=" C LEU A 472 " pdb=" CB LEU A 472 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.16 2.00e-01 2.50e+01 6.03e-01 ... (remaining 1089 not shown) Planarity restraints: 1052 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU C 472 " 0.055 5.00e-02 4.00e+02 8.35e-02 1.12e+01 pdb=" N PRO C 473 " -0.144 5.00e-02 4.00e+02 pdb=" CA PRO C 473 " 0.043 5.00e-02 4.00e+02 pdb=" CD PRO C 473 " 0.046 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU D 472 " -0.055 5.00e-02 4.00e+02 8.33e-02 1.11e+01 pdb=" N PRO D 473 " 0.144 5.00e-02 4.00e+02 pdb=" CA PRO D 473 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO D 473 " -0.046 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B 472 " -0.055 5.00e-02 4.00e+02 8.33e-02 1.11e+01 pdb=" N PRO B 473 " 0.144 5.00e-02 4.00e+02 pdb=" CA PRO B 473 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO B 473 " -0.046 5.00e-02 4.00e+02 ... (remaining 1049 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.82: 2001 2.82 - 3.40: 7259 3.40 - 3.98: 12377 3.98 - 4.56: 18842 4.56 - 5.14: 26587 Nonbonded interactions: 67066 Sorted by model distance: nonbonded pdb=" OD1 ASP D 447 " pdb=" OG1 THR D 449 " model vdw 2.241 3.040 nonbonded pdb=" OD1 ASP A 447 " pdb=" OG1 THR A 449 " model vdw 2.242 3.040 nonbonded pdb=" OD1 ASP C 447 " pdb=" OG1 THR C 449 " model vdw 2.242 3.040 nonbonded pdb=" OD1 ASP B 447 " pdb=" OG1 THR B 449 " model vdw 2.244 3.040 nonbonded pdb=" O HOH A 802 " pdb=" O HOH B 801 " model vdw 2.249 3.040 ... (remaining 67061 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 226 through 489 or (resid 701 and (name C21 or name C22 or \ name C23 or name C24 or name C25 or name C26 or name C27 or name C28 or name C2 \ 9 or name O21 or name O22)) or (resid 702 and (name C31 or name C32 or name C33 \ or name C34 or name C35)) or (resid 703 and (name C32 or name C33 or name C34 or \ name C35 or name C36)) or (resid 704 and (name C32 or name C33 or name C34 or n \ ame C35 or name C36 or name C37 or name C38 or name C39)) or (resid 705 and (nam \ e C31 or name C32 or name C33 or name C34 or name C35 or name C36 or name C37 or \ name C38)) or (resid 706 and (name C33 or name C34 or name C35 or name C36 or n \ ame C37 or name C38)) or (resid 707 and (name C33 or name C34 or name C35 or nam \ e C36 or name C37)))) selection = (chain 'B' and (resid 226 through 489 or (resid 701 and (name C21 or name C22 or \ name C23 or name C24 or name C25 or name C26 or name C27 or name C28 or name C2 \ 9 or name O21 or name O22)) or (resid 702 and (name C31 or name C32 or name C33 \ or name C34 or name C35)) or (resid 703 and (name C32 or name C33 or name C34 or \ name C35 or name C36)) or (resid 704 and (name C32 or name C33 or name C34 or n \ ame C35 or name C36 or name C37 or name C38 or name C39)) or (resid 705 and (nam \ e C31 or name C32 or name C33 or name C34 or name C35 or name C36 or name C37 or \ name C38)) or (resid 706 and (name C33 or name C34 or name C35 or name C36 or n \ ame C37 or name C38)) or (resid 707 and (name C33 or name C34 or name C35 or nam \ e C36 or name C37)))) selection = (chain 'C' and (resid 226 through 489 or (resid 701 and (name C21 or name C22 or \ name C23 or name C24 or name C25 or name C26 or name C27 or name C28 or name C2 \ 9 or name O21 or name O22)) or (resid 702 and (name C31 or name C32 or name C33 \ or name C34 or name C35)) or (resid 703 and (name C32 or name C33 or name C34 or \ name C35 or name C36)) or resid 704 or (resid 705 and (name C31 or name C32 or \ name C33 or name C34 or name C35 or name C36 or name C37 or name C38)) or (resid \ 706 and (name C33 or name C34 or name C35 or name C36 or name C37 or name C38)) \ or (resid 707 and (name C33 or name C34 or name C35 or name C36 or name C37)))) \ selection = (chain 'D' and (resid 226 through 489 or (resid 701 and (name C21 or name C22 or \ name C23 or name C24 or name C25 or name C26 or name C27 or name C28 or name C2 \ 9 or name O21 or name O22)) or (resid 702 and (name C31 or name C32 or name C33 \ or name C34 or name C35)) or (resid 703 and (name C32 or name C33 or name C34 or \ name C35 or name C36)) or resid 704 or (resid 705 and (name C31 or name C32 or \ name C33 or name C34 or name C35 or name C36 or name C37 or name C38)) or (resid \ 706 and (name C33 or name C34 or name C35 or name C36 or name C37 or name C38)) \ or (resid 707 and (name C33 or name C34 or name C35 or name C36 or name C37)))) \ } 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: 2.860 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: 0.130 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 8.000 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.010 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:9.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 20.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 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 : 0.011 0.114 6760 Z= 0.494 Angle : 1.035 10.231 9072 Z= 0.450 Chirality : 0.046 0.158 1092 Planarity : 0.009 0.084 1052 Dihedral : 16.435 101.337 2416 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 6.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.70 (0.29), residues: 768 helix: -0.27 (0.19), residues: 628 sheet: None (None), residues: 0 loop : -0.64 (0.62), residues: 140 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG C 377 TYR 0.009 0.002 TYR A 445 PHE 0.016 0.002 PHE A 324 TRP 0.006 0.001 TRP B 454 HIS 0.002 0.001 HIS A 486 Details of bonding type rmsd covalent geometry : bond 0.01062 ( 6760) covalent geometry : angle 1.03481 ( 9072) hydrogen bonds : bond 0.10598 ( 497) hydrogen bonds : angle 4.38817 ( 1419) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 118 time to evaluate : 0.221 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 118 average time/residue: 0.6680 time to fit residues: 82.0292 Evaluate side-chains 114 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 114 time to evaluate : 0.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 49 optimal weight: 0.9990 chunk 53 optimal weight: 2.9990 chunk 5 optimal weight: 3.9990 chunk 33 optimal weight: 0.9980 chunk 65 optimal weight: 3.9990 chunk 62 optimal weight: 0.3980 chunk 51 optimal weight: 0.5980 chunk 38 optimal weight: 2.9990 chunk 61 optimal weight: 0.8980 chunk 45 optimal weight: 2.9990 chunk 74 optimal weight: 0.5980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.126899 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3131 r_free = 0.3131 target = 0.102960 restraints weight = 7328.945| |-----------------------------------------------------------------------------| r_work (start): 0.3137 rms_B_bonded: 1.67 r_work: 0.3008 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2859 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.2859 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.0922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 6760 Z= 0.136 Angle : 0.565 5.582 9072 Z= 0.289 Chirality : 0.042 0.137 1092 Planarity : 0.006 0.044 1052 Dihedral : 11.778 56.512 1076 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 3.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 0.59 % Allowed : 5.00 % Favored : 94.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.34 (0.31), residues: 768 helix: 1.22 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.38 (0.60), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 368 TYR 0.007 0.002 TYR A 323 PHE 0.011 0.001 PHE B 244 TRP 0.005 0.001 TRP D 454 HIS 0.001 0.001 HIS B 486 Details of bonding type rmsd covalent geometry : bond 0.00312 ( 6760) covalent geometry : angle 0.56451 ( 9072) hydrogen bonds : bond 0.04663 ( 497) hydrogen bonds : angle 3.46576 ( 1419) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 132 time to evaluate : 0.252 Fit side-chains REVERT: A 317 ILE cc_start: 0.8495 (mm) cc_final: 0.8288 (mt) REVERT: B 317 ILE cc_start: 0.8482 (mm) cc_final: 0.8280 (mt) REVERT: C 317 ILE cc_start: 0.8506 (mm) cc_final: 0.8304 (mt) REVERT: D 317 ILE cc_start: 0.8458 (mm) cc_final: 0.8250 (mt) outliers start: 4 outliers final: 0 residues processed: 132 average time/residue: 0.5505 time to fit residues: 76.3460 Evaluate side-chains 125 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 125 time to evaluate : 0.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 46 optimal weight: 1.9990 chunk 36 optimal weight: 0.9980 chunk 49 optimal weight: 0.0670 chunk 16 optimal weight: 0.9980 chunk 4 optimal weight: 0.6980 chunk 24 optimal weight: 0.9980 chunk 79 optimal weight: 1.9990 chunk 38 optimal weight: 2.9990 chunk 26 optimal weight: 0.2980 chunk 57 optimal weight: 3.9990 chunk 37 optimal weight: 0.9990 overall best weight: 0.6118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3477 r_free = 0.3477 target = 0.128041 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3145 r_free = 0.3145 target = 0.103861 restraints weight = 7218.271| |-----------------------------------------------------------------------------| r_work (start): 0.3147 rms_B_bonded: 1.65 r_work: 0.3022 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.2876 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.2876 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.1323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 6760 Z= 0.126 Angle : 0.527 5.494 9072 Z= 0.269 Chirality : 0.041 0.129 1092 Planarity : 0.005 0.039 1052 Dihedral : 8.823 57.517 1076 Min Nonbonded Distance : 2.565 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.18 % Allowed : 7.65 % Favored : 91.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.24 (0.31), residues: 768 helix: 1.90 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.41 (0.57), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 377 TYR 0.006 0.001 TYR A 323 PHE 0.010 0.001 PHE D 244 TRP 0.004 0.001 TRP C 454 HIS 0.001 0.001 HIS C 378 Details of bonding type rmsd covalent geometry : bond 0.00275 ( 6760) covalent geometry : angle 0.52654 ( 9072) hydrogen bonds : bond 0.04347 ( 497) hydrogen bonds : angle 3.25565 ( 1419) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 127 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 119 time to evaluate : 0.241 Fit side-chains REVERT: A 427 LYS cc_start: 0.8477 (mmpt) cc_final: 0.8216 (mmtt) REVERT: B 427 LYS cc_start: 0.8477 (mmpt) cc_final: 0.8214 (mmtt) REVERT: C 427 LYS cc_start: 0.8476 (mmpt) cc_final: 0.8210 (mmtt) outliers start: 8 outliers final: 2 residues processed: 119 average time/residue: 0.5473 time to fit residues: 68.4818 Evaluate side-chains 117 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 115 time to evaluate : 0.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain D residue 247 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 3 optimal weight: 0.6980 chunk 14 optimal weight: 1.9990 chunk 7 optimal weight: 0.7980 chunk 75 optimal weight: 3.9990 chunk 42 optimal weight: 2.9990 chunk 12 optimal weight: 0.9980 chunk 64 optimal weight: 0.9980 chunk 47 optimal weight: 0.7980 chunk 63 optimal weight: 1.9990 chunk 49 optimal weight: 0.9980 chunk 32 optimal weight: 0.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.126424 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.101926 restraints weight = 7361.482| |-----------------------------------------------------------------------------| r_work (start): 0.3124 rms_B_bonded: 1.66 r_work: 0.2995 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2848 rms_B_bonded: 4.15 restraints_weight: 0.2500 r_work (final): 0.2848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8326 moved from start: 0.1317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6760 Z= 0.141 Angle : 0.548 5.687 9072 Z= 0.280 Chirality : 0.042 0.133 1092 Planarity : 0.005 0.043 1052 Dihedral : 7.905 48.357 1076 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 3.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 0.59 % Allowed : 11.76 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.57 (0.31), residues: 768 helix: 2.13 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.33 (0.56), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 377 TYR 0.006 0.001 TYR B 485 PHE 0.012 0.001 PHE C 244 TRP 0.005 0.001 TRP B 454 HIS 0.001 0.001 HIS D 378 Details of bonding type rmsd covalent geometry : bond 0.00323 ( 6760) covalent geometry : angle 0.54753 ( 9072) hydrogen bonds : bond 0.04648 ( 497) hydrogen bonds : angle 3.31173 ( 1419) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 117 time to evaluate : 0.248 Fit side-chains outliers start: 4 outliers final: 0 residues processed: 117 average time/residue: 0.5329 time to fit residues: 65.6125 Evaluate side-chains 117 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 117 time to evaluate : 0.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 10 optimal weight: 4.9990 chunk 45 optimal weight: 0.9980 chunk 29 optimal weight: 1.9990 chunk 55 optimal weight: 0.9990 chunk 78 optimal weight: 0.9990 chunk 34 optimal weight: 0.8980 chunk 65 optimal weight: 0.7980 chunk 77 optimal weight: 0.5980 chunk 5 optimal weight: 0.9980 chunk 2 optimal weight: 0.9980 chunk 17 optimal weight: 5.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.126491 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.101946 restraints weight = 7431.758| |-----------------------------------------------------------------------------| r_work (start): 0.3131 rms_B_bonded: 1.66 r_work: 0.3003 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2856 rms_B_bonded: 4.14 restraints_weight: 0.2500 r_work (final): 0.2856 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8320 moved from start: 0.1379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 6760 Z= 0.141 Angle : 0.548 5.722 9072 Z= 0.280 Chirality : 0.041 0.137 1092 Planarity : 0.005 0.045 1052 Dihedral : 7.503 41.623 1076 Min Nonbonded Distance : 2.558 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.18 % Allowed : 12.50 % Favored : 86.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.70 (0.31), residues: 768 helix: 2.23 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.29 (0.56), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 377 TYR 0.006 0.001 TYR B 485 PHE 0.011 0.001 PHE A 244 TRP 0.005 0.001 TRP B 454 HIS 0.001 0.001 HIS A 378 Details of bonding type rmsd covalent geometry : bond 0.00324 ( 6760) covalent geometry : angle 0.54781 ( 9072) hydrogen bonds : bond 0.04629 ( 497) hydrogen bonds : angle 3.29045 ( 1419) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 113 time to evaluate : 0.254 Fit side-chains outliers start: 8 outliers final: 0 residues processed: 113 average time/residue: 0.4926 time to fit residues: 58.8190 Evaluate side-chains 109 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 109 time to evaluate : 0.247 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 63 optimal weight: 0.5980 chunk 55 optimal weight: 0.7980 chunk 70 optimal weight: 0.7980 chunk 12 optimal weight: 0.5980 chunk 56 optimal weight: 1.9990 chunk 57 optimal weight: 0.8980 chunk 62 optimal weight: 0.9980 chunk 35 optimal weight: 4.9990 chunk 77 optimal weight: 0.6980 chunk 39 optimal weight: 0.7980 chunk 13 optimal weight: 0.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.127417 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3131 r_free = 0.3131 target = 0.102914 restraints weight = 7361.245| |-----------------------------------------------------------------------------| r_work (start): 0.3141 rms_B_bonded: 1.66 r_work: 0.3012 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2866 rms_B_bonded: 4.14 restraints_weight: 0.2500 r_work (final): 0.2866 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.1513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 6760 Z= 0.131 Angle : 0.540 5.682 9072 Z= 0.276 Chirality : 0.041 0.138 1092 Planarity : 0.005 0.047 1052 Dihedral : 7.075 36.698 1076 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.18 % Allowed : 12.06 % Favored : 86.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.83 (0.31), residues: 768 helix: 2.32 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.27 (0.58), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 377 TYR 0.006 0.001 TYR B 485 PHE 0.010 0.001 PHE C 244 TRP 0.004 0.001 TRP B 454 HIS 0.001 0.001 HIS C 486 Details of bonding type rmsd covalent geometry : bond 0.00293 ( 6760) covalent geometry : angle 0.54000 ( 9072) hydrogen bonds : bond 0.04394 ( 497) hydrogen bonds : angle 3.22952 ( 1419) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 112 time to evaluate : 0.264 Fit side-chains outliers start: 8 outliers final: 0 residues processed: 112 average time/residue: 0.5151 time to fit residues: 60.8356 Evaluate side-chains 108 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 108 time to evaluate : 0.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 40 optimal weight: 5.9990 chunk 26 optimal weight: 1.9990 chunk 45 optimal weight: 0.9990 chunk 53 optimal weight: 6.9990 chunk 47 optimal weight: 0.9990 chunk 0 optimal weight: 6.9990 chunk 74 optimal weight: 2.9990 chunk 71 optimal weight: 2.9990 chunk 57 optimal weight: 0.9980 chunk 37 optimal weight: 2.9990 chunk 34 optimal weight: 0.7980 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.125327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.100920 restraints weight = 7297.252| |-----------------------------------------------------------------------------| r_work (start): 0.3110 rms_B_bonded: 1.65 r_work: 0.2980 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.2832 rms_B_bonded: 4.13 restraints_weight: 0.2500 r_work (final): 0.2832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8334 moved from start: 0.1328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 6760 Z= 0.168 Angle : 0.577 5.803 9072 Z= 0.298 Chirality : 0.043 0.142 1092 Planarity : 0.006 0.052 1052 Dihedral : 7.497 38.235 1076 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.76 % Allowed : 12.79 % Favored : 85.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.75 (0.31), residues: 768 helix: 2.24 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.19 (0.57), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 377 TYR 0.007 0.002 TYR A 485 PHE 0.010 0.001 PHE C 244 TRP 0.005 0.001 TRP C 454 HIS 0.001 0.001 HIS B 378 Details of bonding type rmsd covalent geometry : bond 0.00400 ( 6760) covalent geometry : angle 0.57701 ( 9072) hydrogen bonds : bond 0.04976 ( 497) hydrogen bonds : angle 3.35622 ( 1419) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 114 time to evaluate : 0.259 Fit side-chains outliers start: 12 outliers final: 8 residues processed: 118 average time/residue: 0.5279 time to fit residues: 65.6658 Evaluate side-chains 122 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 114 time to evaluate : 0.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 403 LEU Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 479 SER Chi-restraints excluded: chain C residue 403 LEU Chi-restraints excluded: chain C residue 479 SER Chi-restraints excluded: chain D residue 403 LEU Chi-restraints excluded: chain D residue 479 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 46 optimal weight: 0.9990 chunk 39 optimal weight: 0.9980 chunk 31 optimal weight: 0.6980 chunk 36 optimal weight: 0.7980 chunk 60 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 chunk 74 optimal weight: 0.6980 chunk 13 optimal weight: 4.9990 chunk 7 optimal weight: 0.7980 chunk 11 optimal weight: 0.7980 chunk 37 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.127047 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.102598 restraints weight = 7319.082| |-----------------------------------------------------------------------------| r_work (start): 0.3131 rms_B_bonded: 1.66 r_work: 0.3000 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.2854 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.2854 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.1551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 6760 Z= 0.138 Angle : 0.557 5.721 9072 Z= 0.286 Chirality : 0.041 0.139 1092 Planarity : 0.006 0.054 1052 Dihedral : 7.052 32.926 1076 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 2.21 % Allowed : 12.79 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.91 (0.31), residues: 768 helix: 2.36 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.15 (0.57), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 377 TYR 0.006 0.001 TYR D 485 PHE 0.010 0.001 PHE A 244 TRP 0.004 0.001 TRP B 454 HIS 0.001 0.000 HIS B 378 Details of bonding type rmsd covalent geometry : bond 0.00314 ( 6760) covalent geometry : angle 0.55651 ( 9072) hydrogen bonds : bond 0.04510 ( 497) hydrogen bonds : angle 3.25337 ( 1419) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 108 time to evaluate : 0.275 Fit side-chains outliers start: 15 outliers final: 4 residues processed: 115 average time/residue: 0.4964 time to fit residues: 60.3813 Evaluate side-chains 112 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 108 time to evaluate : 0.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain B residue 479 SER Chi-restraints excluded: chain C residue 479 SER Chi-restraints excluded: chain D residue 479 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 22 optimal weight: 0.0030 chunk 73 optimal weight: 5.9990 chunk 30 optimal weight: 0.9980 chunk 49 optimal weight: 1.9990 chunk 66 optimal weight: 0.7980 chunk 68 optimal weight: 0.9990 chunk 37 optimal weight: 0.9990 chunk 71 optimal weight: 0.6980 chunk 53 optimal weight: 0.6980 chunk 46 optimal weight: 0.5980 chunk 48 optimal weight: 0.9980 overall best weight: 0.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.128811 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3145 r_free = 0.3145 target = 0.104044 restraints weight = 7295.211| |-----------------------------------------------------------------------------| r_work (start): 0.3148 rms_B_bonded: 1.69 r_work: 0.3021 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.2872 rms_B_bonded: 4.20 restraints_weight: 0.2500 r_work (final): 0.2872 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8275 moved from start: 0.1766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 6760 Z= 0.124 Angle : 0.535 5.676 9072 Z= 0.275 Chirality : 0.040 0.134 1092 Planarity : 0.005 0.053 1052 Dihedral : 6.558 30.352 1076 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 1.32 % Allowed : 14.56 % Favored : 84.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.07 (0.32), residues: 768 helix: 2.47 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.11 (0.58), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 377 TYR 0.006 0.001 TYR B 323 PHE 0.008 0.001 PHE C 244 TRP 0.003 0.001 TRP B 454 HIS 0.001 0.000 HIS A 378 Details of bonding type rmsd covalent geometry : bond 0.00273 ( 6760) covalent geometry : angle 0.53542 ( 9072) hydrogen bonds : bond 0.04188 ( 497) hydrogen bonds : angle 3.16840 ( 1419) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 108 time to evaluate : 0.272 Fit side-chains REVERT: A 324 PHE cc_start: 0.7994 (m-80) cc_final: 0.7528 (m-80) REVERT: B 324 PHE cc_start: 0.7989 (m-80) cc_final: 0.7525 (m-80) REVERT: C 324 PHE cc_start: 0.7990 (m-80) cc_final: 0.7525 (m-80) REVERT: D 324 PHE cc_start: 0.7991 (m-80) cc_final: 0.7529 (m-80) outliers start: 9 outliers final: 4 residues processed: 113 average time/residue: 0.5131 time to fit residues: 61.1071 Evaluate side-chains 112 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 108 time to evaluate : 0.251 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain B residue 479 SER Chi-restraints excluded: chain C residue 479 SER Chi-restraints excluded: chain D residue 479 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 75 optimal weight: 3.9990 chunk 78 optimal weight: 0.7980 chunk 37 optimal weight: 3.9990 chunk 39 optimal weight: 0.9980 chunk 57 optimal weight: 0.9990 chunk 66 optimal weight: 0.6980 chunk 50 optimal weight: 3.9990 chunk 23 optimal weight: 0.6980 chunk 34 optimal weight: 0.9990 chunk 15 optimal weight: 0.1980 chunk 31 optimal weight: 0.6980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3476 r_free = 0.3476 target = 0.128156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.103415 restraints weight = 7375.059| |-----------------------------------------------------------------------------| r_work (start): 0.3142 rms_B_bonded: 1.69 r_work: 0.3014 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.2864 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.2864 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 moved from start: 0.1748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 6760 Z= 0.130 Angle : 0.550 5.889 9072 Z= 0.282 Chirality : 0.041 0.136 1092 Planarity : 0.005 0.053 1052 Dihedral : 6.565 31.360 1076 Min Nonbonded Distance : 2.473 Molprobity Statistics. All-atom Clashscore : 5.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 0.88 % Allowed : 15.74 % Favored : 83.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.10 (0.31), residues: 768 helix: 2.49 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.09 (0.58), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 377 TYR 0.005 0.001 TYR D 485 PHE 0.010 0.001 PHE D 244 TRP 0.004 0.001 TRP B 454 HIS 0.001 0.000 HIS C 378 Details of bonding type rmsd covalent geometry : bond 0.00294 ( 6760) covalent geometry : angle 0.54989 ( 9072) hydrogen bonds : bond 0.04274 ( 497) hydrogen bonds : angle 3.16033 ( 1419) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1536 Ramachandran restraints generated. 768 Oldfield, 0 Emsley, 768 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 108 time to evaluate : 0.257 Fit side-chains REVERT: A 324 PHE cc_start: 0.7980 (m-80) cc_final: 0.7504 (m-80) REVERT: B 324 PHE cc_start: 0.7973 (m-80) cc_final: 0.7496 (m-80) REVERT: C 324 PHE cc_start: 0.7975 (m-80) cc_final: 0.7498 (m-80) REVERT: D 324 PHE cc_start: 0.7974 (m-80) cc_final: 0.7499 (m-80) outliers start: 6 outliers final: 4 residues processed: 112 average time/residue: 0.5074 time to fit residues: 60.0582 Evaluate side-chains 112 residues out of total 704 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 108 time to evaluate : 0.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 479 SER Chi-restraints excluded: chain B residue 479 SER Chi-restraints excluded: chain C residue 479 SER Chi-restraints excluded: chain D residue 479 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 80 random chunks: chunk 60 optimal weight: 5.9990 chunk 46 optimal weight: 0.9990 chunk 47 optimal weight: 0.9980 chunk 39 optimal weight: 1.9990 chunk 55 optimal weight: 0.6980 chunk 33 optimal weight: 0.2980 chunk 35 optimal weight: 1.9990 chunk 14 optimal weight: 0.8980 chunk 79 optimal weight: 0.6980 chunk 42 optimal weight: 0.7980 chunk 72 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.128494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.103718 restraints weight = 7259.786| |-----------------------------------------------------------------------------| r_work (start): 0.3143 rms_B_bonded: 1.68 r_work: 0.3016 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.2867 rms_B_bonded: 4.18 restraints_weight: 0.2500 r_work (final): 0.2867 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 moved from start: 0.1786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 6760 Z= 0.127 Angle : 0.536 5.696 9072 Z= 0.275 Chirality : 0.040 0.134 1092 Planarity : 0.005 0.053 1052 Dihedral : 6.522 31.345 1076 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.56 % Favored : 98.44 % Rotamer: Outliers : 0.74 % Allowed : 15.29 % Favored : 83.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.11 (0.31), residues: 768 helix: 2.50 (0.21), residues: 632 sheet: None (None), residues: 0 loop : -0.11 (0.58), residues: 136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG C 377 TYR 0.006 0.001 TYR D 485 PHE 0.009 0.001 PHE B 244 TRP 0.004 0.001 TRP B 454 HIS 0.001 0.000 HIS D 378 Details of bonding type rmsd covalent geometry : bond 0.00284 ( 6760) covalent geometry : angle 0.53556 ( 9072) hydrogen bonds : bond 0.04259 ( 497) hydrogen bonds : angle 3.15096 ( 1419) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2616.99 seconds wall clock time: 45 minutes 23.99 seconds (2723.99 seconds total)