Starting phenix.real_space_refine on Thu Mar 6 10:13:39 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.cif Found real_map, /net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.73 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.map" model { file = "/net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8gaq_29904/03_2025/8gaq_29904.cif" } resolution = 3.73 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= 0.022 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 30 5.16 5 C 3715 2.51 5 N 955 2.21 5 O 1125 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 100 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 5825 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1165 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 4, 'TRANS': 142} Chain: "C" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1165 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 4, 'TRANS': 142} Chain: "E" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1165 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 4, 'TRANS': 142} Chain: "G" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1165 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 4, 'TRANS': 142} Chain: "I" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1165 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 4, 'TRANS': 142} Time building chain proxies: 4.63, per 1000 atoms: 0.79 Number of scatterers: 5825 At special positions: 0 Unit cell: (79.65, 76.995, 75.225, 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 30 16.00 O 1125 8.00 N 955 7.00 C 3715 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: 1.33 Conformation dependent library (CDL) restraints added in 656.5 milliseconds 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1420 Finding SS restraints... Secondary structure from input PDB file: 50 helices and 0 sheets defined 91.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.53 Creating SS restraints... Processing helix chain 'A' and resid 1 through 15 Processing helix chain 'A' and resid 16 through 34 removed outlier: 3.544A pdb=" N LEU A 20 " --> pdb=" O ASP A 16 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ARG A 22 " --> pdb=" O GLU A 18 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL A 33 " --> pdb=" O LEU A 29 " (cutoff:3.500A) Processing helix chain 'A' and resid 34 through 48 removed outlier: 3.759A pdb=" N LEU A 38 " --> pdb=" O ASP A 34 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL A 39 " --> pdb=" O PRO A 35 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N GLU A 40 " --> pdb=" O ARG A 36 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASN A 43 " --> pdb=" O VAL A 39 " (cutoff:3.500A) Processing helix chain 'A' and resid 50 through 66 removed outlier: 3.737A pdb=" N VAL A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 70 through 83 removed outlier: 3.590A pdb=" N LEU A 74 " --> pdb=" O ARG A 70 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU A 76 " --> pdb=" O LEU A 72 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU A 80 " --> pdb=" O LEU A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 99 removed outlier: 4.166A pdb=" N LYS A 92 " --> pdb=" O LYS A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 102 through 116 removed outlier: 4.008A pdb=" N GLU A 114 " --> pdb=" O LEU A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 118 through 134 removed outlier: 4.215A pdb=" N GLU A 127 " --> pdb=" O LYS A 123 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 146 Processing helix chain 'C' and resid 150 through 163 Processing helix chain 'C' and resid 164 through 182 removed outlier: 3.890A pdb=" N VAL C 181 " --> pdb=" O LEU C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 197 removed outlier: 3.503A pdb=" N GLY C 197 " --> pdb=" O ALA C 193 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 212 Processing helix chain 'C' and resid 213 through 215 No H-bonds generated for 'chain 'C' and resid 213 through 215' Processing helix chain 'C' and resid 216 through 231 removed outlier: 3.913A pdb=" N GLU C 228 " --> pdb=" O LEU C 224 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 247 removed outlier: 3.867A pdb=" N LYS C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN C 241 " --> pdb=" O GLU C 237 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N LEU C 244 " --> pdb=" O LYS C 240 " (cutoff:3.500A) Processing helix chain 'C' and resid 252 through 255 Processing helix chain 'C' and resid 256 through 264 removed outlier: 4.451A pdb=" N GLU C 262 " --> pdb=" O LEU C 258 " (cutoff:3.500A) Processing helix chain 'C' and resid 266 through 281 removed outlier: 4.294A pdb=" N GLU C 275 " --> pdb=" O LYS C 271 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE C 276 " --> pdb=" O GLU C 272 " (cutoff:3.500A) Processing helix chain 'C' and resid 284 through 294 removed outlier: 3.539A pdb=" N ALA C 288 " --> pdb=" O ASP C 284 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL C 289 " --> pdb=" O PRO C 285 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 309 Processing helix chain 'E' and resid 312 through 330 removed outlier: 3.572A pdb=" N VAL E 329 " --> pdb=" O LEU E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 333 through 345 Processing helix chain 'E' and resid 346 through 362 removed outlier: 3.870A pdb=" N VAL E 362 " --> pdb=" O LEU E 358 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 379 removed outlier: 3.630A pdb=" N LEU E 368 " --> pdb=" O ASP E 364 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N VAL E 369 " --> pdb=" O PRO E 365 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU E 370 " --> pdb=" O ARG E 366 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU E 376 " --> pdb=" O LEU E 372 " (cutoff:3.500A) Processing helix chain 'E' and resid 382 through 395 removed outlier: 4.112A pdb=" N LYS E 388 " --> pdb=" O LYS E 384 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU E 392 " --> pdb=" O LYS E 388 " (cutoff:3.500A) Processing helix chain 'E' and resid 400 through 403 Processing helix chain 'E' and resid 404 through 412 removed outlier: 4.138A pdb=" N GLU E 410 " --> pdb=" O LEU E 406 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 430 removed outlier: 4.149A pdb=" N GLU E 430 " --> pdb=" O ASP E 426 " (cutoff:3.500A) Processing helix chain 'E' and resid 432 through 442 removed outlier: 3.650A pdb=" N ALA E 436 " --> pdb=" O ASP E 432 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL E 437 " --> pdb=" O PRO E 433 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU E 438 " --> pdb=" O ARG E 434 " (cutoff:3.500A) Processing helix chain 'G' and resid 446 through 459 removed outlier: 3.790A pdb=" N GLU G 457 " --> pdb=" O ARG G 453 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 477 removed outlier: 3.594A pdb=" N VAL G 477 " --> pdb=" O LEU G 473 " (cutoff:3.500A) Processing helix chain 'G' and resid 478 through 480 No H-bonds generated for 'chain 'G' and resid 478 through 480' Processing helix chain 'G' and resid 481 through 492 Processing helix chain 'G' and resid 494 through 510 removed outlier: 3.876A pdb=" N VAL G 510 " --> pdb=" O LEU G 506 " (cutoff:3.500A) Processing helix chain 'G' and resid 512 through 527 removed outlier: 4.307A pdb=" N GLU G 524 " --> pdb=" O LEU G 520 " (cutoff:3.500A) Processing helix chain 'G' and resid 530 through 543 removed outlier: 4.202A pdb=" N LYS G 536 " --> pdb=" O LYS G 532 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN G 537 " --> pdb=" O GLU G 533 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU G 540 " --> pdb=" O LYS G 536 " (cutoff:3.500A) Processing helix chain 'G' and resid 548 through 551 Processing helix chain 'G' and resid 552 through 560 removed outlier: 4.386A pdb=" N GLU G 558 " --> pdb=" O LEU G 554 " (cutoff:3.500A) Processing helix chain 'G' and resid 562 through 578 removed outlier: 4.036A pdb=" N GLU G 578 " --> pdb=" O ASP G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 580 through 590 Processing helix chain 'I' and resid 594 through 607 Processing helix chain 'I' and resid 608 through 626 removed outlier: 4.113A pdb=" N ARG I 614 " --> pdb=" O GLU I 610 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL I 625 " --> pdb=" O LEU I 621 " (cutoff:3.500A) Processing helix chain 'I' and resid 629 through 640 removed outlier: 3.595A pdb=" N ASN I 635 " --> pdb=" O VAL I 631 " (cutoff:3.500A) Processing helix chain 'I' and resid 642 through 658 removed outlier: 3.889A pdb=" N VAL I 658 " --> pdb=" O LEU I 654 " (cutoff:3.500A) Processing helix chain 'I' and resid 660 through 675 removed outlier: 3.992A pdb=" N GLU I 672 " --> pdb=" O LEU I 668 " (cutoff:3.500A) Processing helix chain 'I' and resid 678 through 691 removed outlier: 3.948A pdb=" N LYS I 684 " --> pdb=" O LYS I 680 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU I 688 " --> pdb=" O LYS I 684 " (cutoff:3.500A) Processing helix chain 'I' and resid 696 through 708 removed outlier: 4.055A pdb=" N LEU I 702 " --> pdb=" O LEU I 698 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLU I 706 " --> pdb=" O LEU I 702 " (cutoff:3.500A) Processing helix chain 'I' and resid 710 through 726 removed outlier: 3.743A pdb=" N GLU I 719 " --> pdb=" O LYS I 715 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLU I 726 " --> pdb=" O ASP I 722 " (cutoff:3.500A) Processing helix chain 'I' and resid 728 through 738 420 hydrogen bonds defined for protein. 1251 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: 1.51 Time building geometry restraints manager: 1.60 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 1984 1.34 - 1.46: 102 1.46 - 1.57: 3699 1.57 - 1.69: 0 1.69 - 1.80: 60 Bond restraints: 5845 Sorted by residual: bond pdb=" CB VAL G 553 " pdb=" CG1 VAL G 553 " ideal model delta sigma weight residual 1.521 1.484 0.037 3.30e-02 9.18e+02 1.28e+00 bond pdb=" CB VAL I 701 " pdb=" CG1 VAL I 701 " ideal model delta sigma weight residual 1.521 1.484 0.037 3.30e-02 9.18e+02 1.24e+00 bond pdb=" CA ASP I 608 " pdb=" CB ASP I 608 " ideal model delta sigma weight residual 1.527 1.545 -0.017 1.61e-02 3.86e+03 1.18e+00 bond pdb=" CA ASP E 312 " pdb=" C ASP E 312 " ideal model delta sigma weight residual 1.532 1.523 0.010 9.60e-03 1.09e+04 1.03e+00 bond pdb=" CB VAL C 257 " pdb=" CG1 VAL C 257 " ideal model delta sigma weight residual 1.521 1.488 0.033 3.30e-02 9.18e+02 1.02e+00 ... (remaining 5840 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.37: 7408 1.37 - 2.75: 375 2.75 - 4.12: 59 4.12 - 5.50: 11 5.50 - 6.87: 2 Bond angle restraints: 7855 Sorted by residual: angle pdb=" N VAL G 551 " pdb=" CA VAL G 551 " pdb=" C VAL G 551 " ideal model delta sigma weight residual 112.43 107.18 5.25 9.20e-01 1.18e+00 3.26e+01 angle pdb=" N LEU E 392 " pdb=" CA LEU E 392 " pdb=" C LEU E 392 " ideal model delta sigma weight residual 112.93 109.18 3.75 1.12e+00 7.97e-01 1.12e+01 angle pdb=" N LEU G 541 " pdb=" CA LEU G 541 " pdb=" C LEU G 541 " ideal model delta sigma weight residual 114.04 110.01 4.03 1.24e+00 6.50e-01 1.06e+01 angle pdb=" N LEU I 688 " pdb=" CA LEU I 688 " pdb=" C LEU I 688 " ideal model delta sigma weight residual 112.93 109.30 3.63 1.12e+00 7.97e-01 1.05e+01 angle pdb=" N LEU G 540 " pdb=" CA LEU G 540 " pdb=" C LEU G 540 " ideal model delta sigma weight residual 112.93 109.83 3.10 1.12e+00 7.97e-01 7.68e+00 ... (remaining 7850 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 3409 17.82 - 35.63: 276 35.63 - 53.45: 66 53.45 - 71.27: 31 71.27 - 89.09: 23 Dihedral angle restraints: 3805 sinusoidal: 1650 harmonic: 2155 Sorted by residual: dihedral pdb=" CA ASP I 694 " pdb=" C ASP I 694 " pdb=" N PRO I 695 " pdb=" CA PRO I 695 " ideal model delta harmonic sigma weight residual -180.00 -160.97 -19.03 0 5.00e+00 4.00e-02 1.45e+01 dihedral pdb=" CA ASP G 478 " pdb=" C ASP G 478 " pdb=" N PRO G 479 " pdb=" CA PRO G 479 " ideal model delta harmonic sigma weight residual -180.00 -162.36 -17.64 0 5.00e+00 4.00e-02 1.24e+01 dihedral pdb=" CA VAL C 255 " pdb=" C VAL C 255 " pdb=" N LEU C 256 " pdb=" CA LEU C 256 " ideal model delta harmonic sigma weight residual 180.00 162.38 17.62 0 5.00e+00 4.00e-02 1.24e+01 ... (remaining 3802 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 648 0.034 - 0.068: 264 0.068 - 0.101: 52 0.101 - 0.135: 22 0.135 - 0.169: 4 Chirality restraints: 990 Sorted by residual: chirality pdb=" CA ASP I 608 " pdb=" N ASP I 608 " pdb=" C ASP I 608 " pdb=" CB ASP I 608 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.12e-01 chirality pdb=" CB VAL A 101 " pdb=" CA VAL A 101 " pdb=" CG1 VAL A 101 " pdb=" CG2 VAL A 101 " both_signs ideal model delta sigma weight residual False -2.63 -2.47 -0.15 2.00e-01 2.50e+01 5.97e-01 chirality pdb=" CB VAL E 397 " pdb=" CA VAL E 397 " pdb=" CG1 VAL E 397 " pdb=" CG2 VAL E 397 " both_signs ideal model delta sigma weight residual False -2.63 -2.49 -0.14 2.00e-01 2.50e+01 4.97e-01 ... (remaining 987 not shown) Planarity restraints: 995 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP I 660 " -0.031 5.00e-02 4.00e+02 4.76e-02 3.62e+00 pdb=" N PRO I 661 " 0.082 5.00e-02 4.00e+02 pdb=" CA PRO I 661 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO I 661 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP I 728 " 0.031 5.00e-02 4.00e+02 4.69e-02 3.52e+00 pdb=" N PRO I 729 " -0.081 5.00e-02 4.00e+02 pdb=" CA PRO I 729 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO I 729 " 0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP E 364 " -0.029 5.00e-02 4.00e+02 4.50e-02 3.24e+00 pdb=" N PRO E 365 " 0.078 5.00e-02 4.00e+02 pdb=" CA PRO E 365 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO E 365 " -0.025 5.00e-02 4.00e+02 ... (remaining 992 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.80: 1286 2.80 - 3.33: 6254 3.33 - 3.85: 9017 3.85 - 4.38: 10624 4.38 - 4.90: 17742 Nonbonded interactions: 44923 Sorted by model distance: nonbonded pdb=" OE2 GLU G 465 " pdb=" ND2 ASN G 469 " model vdw 2.278 3.120 nonbonded pdb=" NH2 ARG G 582 " pdb=" OD2 ASP I 728 " model vdw 2.288 3.120 nonbonded pdb=" OD1 ASN A 43 " pdb=" N THR A 44 " model vdw 2.341 3.120 nonbonded pdb=" OD2 ASP A 136 " pdb=" NH2 ARG I 730 " model vdw 2.343 3.120 nonbonded pdb=" OD1 ASN G 487 " pdb=" N THR G 488 " model vdw 2.375 3.120 ... (remaining 44918 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: 0.01 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.870 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: 0.000 Extract box with map and model: 0.250 Check model and map are aligned: 0.040 Set scattering table: 0.060 Process input model: 17.600 Find NCS groups from input model: 0.270 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: 0.000 Load rotamer database and sin/cos tables:2.990 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7463 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 5845 Z= 0.284 Angle : 0.701 6.872 7855 Z= 0.407 Chirality : 0.039 0.169 990 Planarity : 0.005 0.048 995 Dihedral : 16.745 89.085 2385 Min Nonbonded Distance : 2.278 Molprobity Statistics. All-atom Clashscore : 5.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 0.15 % Allowed : 4.12 % Favored : 95.73 % 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: -3.14 (0.27), residues: 725 helix: -1.78 (0.18), residues: 625 sheet: None (None), residues: 0 loop : -2.52 (0.68), residues: 100 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.016 0.003 TYR G 498 ARG 0.007 0.001 ARG C 218 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 159 time to evaluate : 0.651 Fit side-chains revert: symmetry clash REVERT: C 173 ASN cc_start: 0.6646 (m-40) cc_final: 0.6295 (m110) REVERT: E 332 ARG cc_start: 0.7860 (ptm-80) cc_final: 0.7509 (ptp90) REVERT: I 622 LEU cc_start: 0.8737 (tp) cc_final: 0.8527 (tp) REVERT: I 628 ARG cc_start: 0.7887 (ptt90) cc_final: 0.7599 (ptp90) outliers start: 1 outliers final: 0 residues processed: 160 average time/residue: 0.2800 time to fit residues: 53.6502 Evaluate side-chains 107 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 107 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 59 optimal weight: 0.3980 chunk 53 optimal weight: 0.9990 chunk 29 optimal weight: 3.9990 chunk 18 optimal weight: 0.5980 chunk 35 optimal weight: 0.5980 chunk 28 optimal weight: 3.9990 chunk 54 optimal weight: 0.5980 chunk 21 optimal weight: 0.7980 chunk 33 optimal weight: 0.7980 chunk 40 optimal weight: 0.7980 chunk 63 optimal weight: 0.5980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 93 ASN C 173 ASN E 306 GLN G 469 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4052 r_free = 0.4052 target = 0.180501 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.136810 restraints weight = 6962.764| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.141365 restraints weight = 4667.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3683 r_free = 0.3683 target = 0.144611 restraints weight = 3533.849| |-----------------------------------------------------------------------------| r_work (final): 0.3674 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7445 moved from start: 0.2273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 5845 Z= 0.219 Angle : 0.598 7.277 7855 Z= 0.306 Chirality : 0.039 0.173 990 Planarity : 0.005 0.043 995 Dihedral : 4.510 16.560 775 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 1.07 % Allowed : 9.77 % Favored : 89.16 % 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: -1.28 (0.30), residues: 725 helix: -0.61 (0.19), residues: 639 sheet: None (None), residues: 0 loop : -1.30 (0.77), residues: 86 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.014 0.002 TYR A 54 ARG 0.008 0.001 ARG E 366 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 122 time to evaluate : 0.890 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 270 LYS cc_start: 0.7517 (tptm) cc_final: 0.7190 (tptm) REVERT: E 332 ARG cc_start: 0.7951 (ptm-80) cc_final: 0.7416 (ptp90) REVERT: E 366 ARG cc_start: 0.7322 (ttm110) cc_final: 0.7119 (mtp-110) REVERT: E 417 MET cc_start: 0.6236 (tpp) cc_final: 0.4796 (ttm) REVERT: E 434 ARG cc_start: 0.7714 (ttm-80) cc_final: 0.7434 (ttm-80) REVERT: G 469 ASN cc_start: 0.7161 (t0) cc_final: 0.6953 (t0) REVERT: G 487 ASN cc_start: 0.7581 (p0) cc_final: 0.7318 (p0) outliers start: 7 outliers final: 2 residues processed: 126 average time/residue: 0.3483 time to fit residues: 53.2636 Evaluate side-chains 116 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 114 time to evaluate : 0.672 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain I residue 600 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 0 optimal weight: 6.9990 chunk 2 optimal weight: 0.5980 chunk 15 optimal weight: 4.9990 chunk 18 optimal weight: 0.9980 chunk 31 optimal weight: 0.5980 chunk 63 optimal weight: 0.1980 chunk 64 optimal weight: 0.9980 chunk 47 optimal weight: 0.6980 chunk 38 optimal weight: 0.0670 chunk 21 optimal weight: 0.7980 chunk 41 optimal weight: 2.9990 overall best weight: 0.4318 ------------------------------------------------------------------------------- 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 = 0.4040 r_free = 0.4040 target = 0.179714 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.136287 restraints weight = 6935.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.141109 restraints weight = 4597.504| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.144486 restraints weight = 3433.867| |-----------------------------------------------------------------------------| r_work (final): 0.3675 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.2765 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 5845 Z= 0.172 Angle : 0.556 10.213 7855 Z= 0.276 Chirality : 0.037 0.164 990 Planarity : 0.004 0.034 995 Dihedral : 4.029 16.924 775 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 1.98 % Allowed : 11.15 % Favored : 86.87 % 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: -0.65 (0.31), residues: 725 helix: -0.13 (0.20), residues: 643 sheet: None (None), residues: 0 loop : -1.73 (0.68), residues: 82 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.012 0.002 TYR A 54 ARG 0.005 0.000 ARG E 366 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 126 time to evaluate : 0.736 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 270 LYS cc_start: 0.7444 (tptm) cc_final: 0.7168 (tptm) REVERT: E 300 LEU cc_start: 0.7010 (mp) cc_final: 0.6805 (mp) REVERT: E 417 MET cc_start: 0.6272 (tpp) cc_final: 0.4923 (ttm) REVERT: G 487 ASN cc_start: 0.7691 (p0) cc_final: 0.7418 (p0) outliers start: 13 outliers final: 7 residues processed: 131 average time/residue: 0.3913 time to fit residues: 62.5137 Evaluate side-chains 126 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 119 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain E residue 351 LYS Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 504 ILE Chi-restraints excluded: chain I residue 600 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 1 optimal weight: 6.9990 chunk 15 optimal weight: 5.9990 chunk 58 optimal weight: 0.9990 chunk 3 optimal weight: 3.9990 chunk 48 optimal weight: 0.8980 chunk 39 optimal weight: 0.9990 chunk 63 optimal weight: 0.5980 chunk 59 optimal weight: 0.8980 chunk 18 optimal weight: 0.6980 chunk 23 optimal weight: 0.8980 chunk 0 optimal weight: 3.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- 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 = 0.4002 r_free = 0.4002 target = 0.174812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3547 r_free = 0.3547 target = 0.132748 restraints weight = 7180.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.137198 restraints weight = 4867.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.140477 restraints weight = 3707.346| |-----------------------------------------------------------------------------| r_work (final): 0.3635 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7517 moved from start: 0.3080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 5845 Z= 0.259 Angle : 0.591 5.863 7855 Z= 0.298 Chirality : 0.040 0.222 990 Planarity : 0.004 0.040 995 Dihedral : 4.170 16.293 775 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 3.05 % Allowed : 11.45 % Favored : 85.50 % 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: -0.56 (0.31), residues: 725 helix: -0.09 (0.20), residues: 642 sheet: None (None), residues: 0 loop : -1.52 (0.74), residues: 83 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.013 0.003 TYR A 54 ARG 0.006 0.001 ARG I 662 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 124 time to evaluate : 0.744 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 270 LYS cc_start: 0.7536 (tptm) cc_final: 0.7303 (tptm) REVERT: E 417 MET cc_start: 0.6592 (tpp) cc_final: 0.5048 (ttm) REVERT: G 487 ASN cc_start: 0.7845 (p0) cc_final: 0.7519 (p0) REVERT: I 645 MET cc_start: 0.6051 (ttt) cc_final: 0.5848 (ttt) REVERT: I 654 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8206 (tt) outliers start: 20 outliers final: 11 residues processed: 133 average time/residue: 0.2759 time to fit residues: 44.3889 Evaluate side-chains 132 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 120 time to evaluate : 0.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain E residue 351 LYS Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 504 ILE Chi-restraints excluded: chain G residue 505 MET Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 600 LEU Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 22 optimal weight: 0.9980 chunk 56 optimal weight: 6.9990 chunk 14 optimal weight: 5.9990 chunk 52 optimal weight: 0.8980 chunk 33 optimal weight: 0.9980 chunk 19 optimal weight: 2.9990 chunk 44 optimal weight: 0.9990 chunk 7 optimal weight: 0.6980 chunk 57 optimal weight: 0.6980 chunk 39 optimal weight: 0.9990 chunk 68 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.174059 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.132953 restraints weight = 7068.181| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.137417 restraints weight = 4810.504| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.140502 restraints weight = 3650.781| |-----------------------------------------------------------------------------| r_work (final): 0.3631 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7533 moved from start: 0.3372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 5845 Z= 0.264 Angle : 0.600 6.744 7855 Z= 0.300 Chirality : 0.039 0.178 990 Planarity : 0.004 0.043 995 Dihedral : 4.147 16.439 775 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 7.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.14 % Allowed : 12.98 % Favored : 84.89 % 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: -0.51 (0.31), residues: 725 helix: -0.06 (0.20), residues: 641 sheet: None (None), residues: 0 loop : -1.43 (0.74), residues: 84 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.012 0.002 TYR A 54 ARG 0.011 0.001 ARG I 662 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 124 time to evaluate : 0.932 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8433 (OUTLIER) cc_final: 0.8168 (tt) REVERT: C 270 LYS cc_start: 0.7580 (tptm) cc_final: 0.7339 (tptm) REVERT: G 487 ASN cc_start: 0.7910 (p0) cc_final: 0.7591 (p0) REVERT: I 593 VAL cc_start: 0.6349 (m) cc_final: 0.6123 (m) REVERT: I 645 MET cc_start: 0.5817 (ttt) cc_final: 0.5615 (ttt) REVERT: I 654 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8240 (tt) outliers start: 14 outliers final: 8 residues processed: 132 average time/residue: 0.3657 time to fit residues: 59.3340 Evaluate side-chains 127 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 117 time to evaluate : 1.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain E residue 351 LYS Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 505 MET Chi-restraints excluded: chain I residue 600 LEU Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 26 optimal weight: 0.7980 chunk 53 optimal weight: 1.9990 chunk 9 optimal weight: 0.7980 chunk 8 optimal weight: 0.8980 chunk 30 optimal weight: 0.8980 chunk 62 optimal weight: 0.5980 chunk 5 optimal weight: 0.6980 chunk 48 optimal weight: 0.9990 chunk 1 optimal weight: 0.9980 chunk 22 optimal weight: 0.7980 chunk 68 optimal weight: 0.9980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3983 r_free = 0.3983 target = 0.173340 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.132696 restraints weight = 7139.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.137002 restraints weight = 4801.861| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.139918 restraints weight = 3638.614| |-----------------------------------------------------------------------------| r_work (final): 0.3631 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 5845 Z= 0.242 Angle : 0.594 5.986 7855 Z= 0.299 Chirality : 0.039 0.196 990 Planarity : 0.004 0.040 995 Dihedral : 4.084 17.965 775 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 2.60 % Allowed : 13.59 % Favored : 83.82 % 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: -0.48 (0.31), residues: 725 helix: -0.06 (0.20), residues: 643 sheet: None (None), residues: 0 loop : -1.25 (0.77), residues: 82 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.011 0.002 TYR A 54 ARG 0.012 0.001 ARG I 662 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 118 time to evaluate : 0.721 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8154 (tt) REVERT: C 270 LYS cc_start: 0.7569 (tptm) cc_final: 0.7346 (tptm) REVERT: E 417 MET cc_start: 0.6583 (tpp) cc_final: 0.4866 (ttm) REVERT: G 487 ASN cc_start: 0.7763 (p0) cc_final: 0.7447 (p0) REVERT: I 593 VAL cc_start: 0.6367 (m) cc_final: 0.6163 (m) REVERT: I 654 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8240 (tt) outliers start: 17 outliers final: 7 residues processed: 129 average time/residue: 0.3017 time to fit residues: 47.2178 Evaluate side-chains 124 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 115 time to evaluate : 0.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 505 MET Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 14 optimal weight: 5.9990 chunk 19 optimal weight: 0.6980 chunk 24 optimal weight: 0.2980 chunk 20 optimal weight: 1.9990 chunk 5 optimal weight: 0.9980 chunk 36 optimal weight: 0.8980 chunk 50 optimal weight: 0.0570 chunk 33 optimal weight: 0.5980 chunk 10 optimal weight: 0.3980 chunk 0 optimal weight: 6.9990 chunk 53 optimal weight: 0.9990 overall best weight: 0.4098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 173 ASN C 191 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4015 r_free = 0.4015 target = 0.176847 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.135949 restraints weight = 7126.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 45)----------------| | r_work = 0.3633 r_free = 0.3633 target = 0.140508 restraints weight = 4752.288| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.143723 restraints weight = 3567.015| |-----------------------------------------------------------------------------| r_work (final): 0.3672 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7457 moved from start: 0.3833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 5845 Z= 0.170 Angle : 0.569 9.200 7855 Z= 0.283 Chirality : 0.038 0.222 990 Planarity : 0.004 0.046 995 Dihedral : 3.791 18.200 775 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 1.83 % Allowed : 14.05 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.31), residues: 725 helix: 0.12 (0.21), residues: 645 sheet: None (None), residues: 0 loop : -2.11 (0.63), residues: 80 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.008 0.002 TYR G 498 ARG 0.013 0.001 ARG I 662 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 117 time to evaluate : 0.819 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8113 (tt) REVERT: C 270 LYS cc_start: 0.7576 (tptm) cc_final: 0.7370 (tptm) REVERT: E 417 MET cc_start: 0.6639 (tpp) cc_final: 0.4875 (ttm) REVERT: G 487 ASN cc_start: 0.7741 (p0) cc_final: 0.7428 (p0) REVERT: I 593 VAL cc_start: 0.5940 (m) cc_final: 0.5692 (m) REVERT: I 654 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8164 (tt) REVERT: I 713 MET cc_start: 0.5890 (tmm) cc_final: 0.5537 (tpt) outliers start: 12 outliers final: 8 residues processed: 124 average time/residue: 0.3072 time to fit residues: 46.6035 Evaluate side-chains 118 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 108 time to evaluate : 1.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 130 ASP Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 66 optimal weight: 0.6980 chunk 35 optimal weight: 0.7980 chunk 47 optimal weight: 0.7980 chunk 3 optimal weight: 0.3980 chunk 41 optimal weight: 0.8980 chunk 19 optimal weight: 0.5980 chunk 43 optimal weight: 1.9990 chunk 4 optimal weight: 0.8980 chunk 33 optimal weight: 0.6980 chunk 60 optimal weight: 0.8980 chunk 42 optimal weight: 3.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.174033 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.133371 restraints weight = 7171.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.137719 restraints weight = 4845.241| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3628 r_free = 0.3628 target = 0.140495 restraints weight = 3664.135| |-----------------------------------------------------------------------------| r_work (final): 0.3633 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.3963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 5845 Z= 0.224 Angle : 0.626 9.052 7855 Z= 0.307 Chirality : 0.039 0.228 990 Planarity : 0.004 0.044 995 Dihedral : 3.893 17.759 775 Min Nonbonded Distance : 2.314 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 2.29 % Allowed : 14.81 % Favored : 82.90 % 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: -0.27 (0.31), residues: 725 helix: 0.13 (0.21), residues: 640 sheet: None (None), residues: 0 loop : -1.66 (0.66), residues: 85 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.010 0.002 TYR G 498 ARG 0.014 0.001 ARG I 662 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 110 time to evaluate : 1.851 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8180 (tt) REVERT: G 487 ASN cc_start: 0.7764 (p0) cc_final: 0.7438 (p0) REVERT: I 593 VAL cc_start: 0.5902 (m) cc_final: 0.5659 (m) REVERT: I 654 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8210 (tt) REVERT: I 713 MET cc_start: 0.6067 (tmm) cc_final: 0.5581 (tpt) outliers start: 15 outliers final: 10 residues processed: 119 average time/residue: 0.4685 time to fit residues: 71.1265 Evaluate side-chains 117 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 105 time to evaluate : 1.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 130 ASP Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 505 MET Chi-restraints excluded: chain G residue 542 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 49 optimal weight: 0.5980 chunk 21 optimal weight: 0.5980 chunk 5 optimal weight: 0.5980 chunk 7 optimal weight: 0.6980 chunk 42 optimal weight: 5.9990 chunk 51 optimal weight: 0.2980 chunk 45 optimal weight: 1.9990 chunk 12 optimal weight: 0.9980 chunk 35 optimal weight: 0.7980 chunk 11 optimal weight: 0.9990 chunk 10 optimal weight: 0.2980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4006 r_free = 0.4006 target = 0.175781 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.135110 restraints weight = 7197.245| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.139677 restraints weight = 4804.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.142904 restraints weight = 3599.332| |-----------------------------------------------------------------------------| r_work (final): 0.3666 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7465 moved from start: 0.4095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 5845 Z= 0.194 Angle : 0.611 9.120 7855 Z= 0.299 Chirality : 0.038 0.232 990 Planarity : 0.004 0.034 995 Dihedral : 3.738 17.284 775 Min Nonbonded Distance : 2.285 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.38 % Favored : 98.62 % Rotamer: Outliers : 1.98 % Allowed : 14.81 % Favored : 83.21 % 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: -0.18 (0.31), residues: 725 helix: 0.21 (0.21), residues: 642 sheet: None (None), residues: 0 loop : -1.80 (0.61), residues: 83 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.008 0.002 TYR G 498 ARG 0.008 0.001 ARG A 70 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 112 time to evaluate : 0.733 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8142 (tt) REVERT: C 270 LYS cc_start: 0.7747 (tptm) cc_final: 0.7403 (tppt) REVERT: E 417 MET cc_start: 0.6328 (tpp) cc_final: 0.4918 (mtt) REVERT: G 487 ASN cc_start: 0.7751 (p0) cc_final: 0.7411 (p0) REVERT: I 593 VAL cc_start: 0.5872 (OUTLIER) cc_final: 0.5663 (m) REVERT: I 654 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8239 (tt) REVERT: I 662 ARG cc_start: 0.7611 (ttm110) cc_final: 0.7376 (ttm-80) REVERT: I 713 MET cc_start: 0.6069 (tmm) cc_final: 0.5574 (tpt) outliers start: 13 outliers final: 10 residues processed: 119 average time/residue: 0.2585 time to fit residues: 37.7791 Evaluate side-chains 126 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 113 time to evaluate : 0.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 130 ASP Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 452 LEU Chi-restraints excluded: chain G residue 505 MET Chi-restraints excluded: chain G residue 542 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 593 VAL Chi-restraints excluded: chain I residue 654 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 62 optimal weight: 0.9990 chunk 61 optimal weight: 0.9990 chunk 33 optimal weight: 0.5980 chunk 4 optimal weight: 1.9990 chunk 68 optimal weight: 0.7980 chunk 3 optimal weight: 0.0970 chunk 25 optimal weight: 0.4980 chunk 12 optimal weight: 1.9990 chunk 22 optimal weight: 0.1980 chunk 53 optimal weight: 0.6980 chunk 17 optimal weight: 0.5980 overall best weight: 0.3978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4014 r_free = 0.4014 target = 0.176812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.136078 restraints weight = 7283.776| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3633 r_free = 0.3633 target = 0.140693 restraints weight = 4839.675| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.144033 restraints weight = 3630.736| |-----------------------------------------------------------------------------| r_work (final): 0.3668 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7448 moved from start: 0.4256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 5845 Z= 0.188 Angle : 0.630 9.678 7855 Z= 0.307 Chirality : 0.038 0.225 990 Planarity : 0.004 0.049 995 Dihedral : 3.651 17.030 775 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 1.83 % Allowed : 15.88 % Favored : 82.29 % 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 (0.31), residues: 725 helix: 0.25 (0.21), residues: 646 sheet: None (None), residues: 0 loop : -1.79 (0.63), residues: 79 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.008 0.002 TYR G 498 ARG 0.012 0.001 ARG I 601 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1450 Ramachandran restraints generated. 725 Oldfield, 0 Emsley, 725 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 110 time to evaluate : 0.738 Fit side-chains revert: symmetry clash REVERT: A 62 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.8118 (tt) REVERT: C 270 LYS cc_start: 0.7730 (tptm) cc_final: 0.7381 (tppt) REVERT: E 383 MET cc_start: 0.7821 (mmm) cc_final: 0.7589 (mtp) REVERT: E 417 MET cc_start: 0.6346 (tpp) cc_final: 0.4855 (mtt) REVERT: G 462 GLU cc_start: 0.7354 (tm-30) cc_final: 0.7135 (tp30) REVERT: G 487 ASN cc_start: 0.7744 (p0) cc_final: 0.7390 (p0) REVERT: I 593 VAL cc_start: 0.5849 (OUTLIER) cc_final: 0.5632 (m) REVERT: I 662 ARG cc_start: 0.7548 (ttm110) cc_final: 0.7245 (ttm-80) REVERT: I 713 MET cc_start: 0.6013 (tmm) cc_final: 0.5525 (tpt) outliers start: 12 outliers final: 8 residues processed: 116 average time/residue: 0.2405 time to fit residues: 34.7098 Evaluate side-chains 121 residues out of total 655 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 111 time to evaluate : 0.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 MET Chi-restraints excluded: chain A residue 62 LEU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 130 ASP Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain E residue 357 MET Chi-restraints excluded: chain G residue 542 LEU Chi-restraints excluded: chain G residue 546 ASP Chi-restraints excluded: chain I residue 593 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 70 random chunks: chunk 48 optimal weight: 0.4980 chunk 66 optimal weight: 0.2980 chunk 5 optimal weight: 1.9990 chunk 24 optimal weight: 0.4980 chunk 29 optimal weight: 1.9990 chunk 9 optimal weight: 0.6980 chunk 1 optimal weight: 4.9990 chunk 13 optimal weight: 0.5980 chunk 57 optimal weight: 0.7980 chunk 28 optimal weight: 3.9990 chunk 23 optimal weight: 0.0020 overall best weight: 0.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 191 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3989 r_free = 0.3989 target = 0.175498 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.134259 restraints weight = 7290.751| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.138992 restraints weight = 4837.530| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.142403 restraints weight = 3604.198| |-----------------------------------------------------------------------------| r_work (final): 0.3635 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7425 moved from start: 0.4341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 5845 Z= 0.185 Angle : 0.619 9.839 7855 Z= 0.302 Chirality : 0.038 0.219 990 Planarity : 0.004 0.034 995 Dihedral : 3.582 16.847 775 Min Nonbonded Distance : 2.293 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.38 % Favored : 98.62 % Rotamer: Outliers : 1.68 % Allowed : 16.34 % Favored : 81.98 % 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 (0.31), residues: 725 helix: 0.34 (0.21), residues: 646 sheet: None (None), residues: 0 loop : -1.75 (0.63), residues: 79 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.008 0.002 TYR G 498 ARG 0.007 0.000 ARG E 366 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2292.71 seconds wall clock time: 42 minutes 18.63 seconds (2538.63 seconds total)