Starting phenix.real_space_refine on Sat Aug 23 15:30:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ox1_17252/08_2025/8ox1_17252.map" } resolution = 2.7 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= -0.000 sd= 0.001 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 P 293 5.49 5 S 18 5.16 5 C 7423 2.51 5 N 2502 2.21 5 O 3022 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 14 residue(s): 0.00s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 13258 Number of models: 1 Model: "" Number of chains: 19 Chain: "A" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 810 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "B" Number of atoms: 662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 662 Classifications: {'peptide': 83} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 81} Chain: "C" Number of atoms: 847 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 847 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "D" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 774 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "E" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 810 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 4, 'TRANS': 93} Chain: "F" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 683 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "G" Number of atoms: 847 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 847 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "H" Number of atoms: 783 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 783 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 2, 'TRANS': 96} Chain: "I" Number of atoms: 2881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 2881 Classifications: {'DNA': 145} Link IDs: {'rna3p': 144} Chain: "J" Number of atoms: 3064 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 3064 Classifications: {'DNA': 145} Link IDs: {'rna3p': 144} Chain: "L" Number of atoms: 511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 511 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "M" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 575 Classifications: {'peptide': 65} Link IDs: {'TRANS': 64} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "F" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "M" 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: 2.58, per 1000 atoms: 0.19 Number of scatterers: 13258 At special positions: 0 Unit cell: (101.598, 117.292, 128.03, 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) S 18 16.00 P 293 15.00 O 3022 8.00 N 2502 7.00 C 7423 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: 0.72 Conformation dependent library (CDL) restraints added in 272.2 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1694 Finding SS restraints... Secondary structure from input PDB file: 41 helices and 10 sheets defined 69.5% alpha, 2.7% beta 140 base pairs and 266 stacking pairs defined. Time for finding SS restraints: 1.65 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 Processing helix chain 'A' and resid 63 through 79 removed outlier: 3.552A pdb=" N PHE A 67 " --> pdb=" O ARG A 63 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ASP A 77 " --> pdb=" O GLU A 73 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE A 78 " --> pdb=" O ILE A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 114 Processing helix chain 'A' and resid 120 through 132 removed outlier: 3.521A pdb=" N ILE A 124 " --> pdb=" O MET A 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 76 removed outlier: 3.614A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 92 Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 36 Processing helix chain 'C' and resid 46 through 73 Processing helix chain 'C' and resid 79 through 89 Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'C' and resid 112 through 116 Processing helix chain 'D' and resid 34 through 46 Processing helix chain 'D' and resid 52 through 81 Processing helix chain 'D' and resid 87 through 99 Processing helix chain 'D' and resid 101 through 121 Processing helix chain 'E' and resid 44 through 55 Processing helix chain 'E' and resid 63 through 79 removed outlier: 3.524A pdb=" N PHE E 67 " --> pdb=" O ARG E 63 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ASP E 77 " --> pdb=" O GLU E 73 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N PHE E 78 " --> pdb=" O ILE E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 114 Processing helix chain 'E' and resid 120 through 131 Processing helix chain 'F' and resid 24 through 29 Processing helix chain 'F' and resid 30 through 42 Processing helix chain 'F' and resid 49 through 76 Processing helix chain 'F' and resid 82 through 93 Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 37 Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.367A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 89 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'H' and resid 34 through 46 Processing helix chain 'H' and resid 52 through 81 Processing helix chain 'H' and resid 87 through 99 Processing helix chain 'H' and resid 101 through 121 Processing helix chain 'L' and resid 385 through 398 removed outlier: 3.761A pdb=" N LEU L 391 " --> pdb=" O GLU L 387 " (cutoff:3.500A) Processing helix chain 'L' and resid 402 through 410 Processing helix chain 'L' and resid 416 through 431 Processing helix chain 'M' and resid 384 through 398 Processing helix chain 'M' and resid 402 through 410 Processing helix chain 'M' and resid 416 through 430 Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 7.068A pdb=" N ARG A 83 " --> pdb=" O VAL B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 118 through 119 Processing sheet with id=AA3, first strand: chain 'B' and resid 96 through 98 removed outlier: 6.738A pdb=" N THR B 96 " --> pdb=" O THR G 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.099A pdb=" N ARG C 42 " --> pdb=" O ILE D 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 77 through 78 Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 102 removed outlier: 6.685A pdb=" N THR C 101 " --> pdb=" O TYR F 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 6.919A pdb=" N ARG E 83 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'E' and resid 118 through 119 Processing sheet with id=AA9, first strand: chain 'G' and resid 42 through 43 removed outlier: 7.279A pdb=" N ARG G 42 " --> pdb=" O ILE H 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'G' and resid 77 through 78 462 hydrogen bonds defined for protein. 1365 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 350 hydrogen bonds 700 hydrogen bond angles 0 basepair planarities 140 basepair parallelities 266 stacking parallelities Total time for adding SS restraints: 1.99 Time building geometry restraints manager: 0.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 1672 1.32 - 1.45: 5160 1.45 - 1.57: 6628 1.57 - 1.69: 582 1.69 - 1.82: 32 Bond restraints: 14074 Sorted by residual: bond pdb=" CA LYS L 411 " pdb=" CB LYS L 411 " ideal model delta sigma weight residual 1.525 1.438 0.087 1.29e-02 6.01e+03 4.58e+01 bond pdb=" O2P SEP M 434 " pdb=" P SEP M 434 " ideal model delta sigma weight residual 1.610 1.498 0.112 2.00e-02 2.50e+03 3.14e+01 bond pdb=" CA GLU M 386 " pdb=" CB GLU M 386 " ideal model delta sigma weight residual 1.528 1.442 0.087 1.56e-02 4.11e+03 3.11e+01 bond pdb=" CA GLU L 386 " pdb=" CB GLU L 386 " ideal model delta sigma weight residual 1.530 1.444 0.086 1.56e-02 4.11e+03 3.04e+01 bond pdb=" O3P SEP M 434 " pdb=" P SEP M 434 " ideal model delta sigma weight residual 1.610 1.506 0.104 2.00e-02 2.50e+03 2.70e+01 ... (remaining 14069 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.22: 19160 2.22 - 4.45: 998 4.45 - 6.67: 51 6.67 - 8.89: 4 8.89 - 11.12: 2 Bond angle restraints: 20215 Sorted by residual: angle pdb=" C GLU M 386 " pdb=" CA GLU M 386 " pdb=" CB GLU M 386 " ideal model delta sigma weight residual 110.79 117.70 -6.91 1.66e+00 3.63e-01 1.73e+01 angle pdb=" O3' DC I -58 " pdb=" C3' DC I -58 " pdb=" C2' DC I -58 " ideal model delta sigma weight residual 111.50 117.72 -6.22 1.50e+00 4.44e-01 1.72e+01 angle pdb=" N LEU M 391 " pdb=" CA LEU M 391 " pdb=" C LEU M 391 " ideal model delta sigma weight residual 111.07 106.75 4.32 1.07e+00 8.73e-01 1.63e+01 angle pdb=" N GLU L 386 " pdb=" CA GLU L 386 " pdb=" C GLU L 386 " ideal model delta sigma weight residual 111.11 115.85 -4.74 1.20e+00 6.94e-01 1.56e+01 angle pdb=" N SER H 120 " pdb=" CA SER H 120 " pdb=" C SER H 120 " ideal model delta sigma weight residual 111.07 115.11 -4.04 1.07e+00 8.73e-01 1.43e+01 ... (remaining 20210 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.35: 6328 33.35 - 66.69: 1450 66.69 - 100.04: 11 100.04 - 133.39: 0 133.39 - 166.74: 2 Dihedral angle restraints: 7791 sinusoidal: 5168 harmonic: 2623 Sorted by residual: dihedral pdb=" C GLU M 386 " pdb=" N GLU M 386 " pdb=" CA GLU M 386 " pdb=" CB GLU M 386 " ideal model delta harmonic sigma weight residual -122.60 -133.69 11.09 0 2.50e+00 1.60e-01 1.97e+01 dihedral pdb=" C4' DT I 35 " pdb=" C3' DT I 35 " pdb=" O3' DT I 35 " pdb=" P DA I 36 " ideal model delta sinusoidal sigma weight residual 220.00 53.26 166.74 1 3.50e+01 8.16e-04 1.55e+01 dihedral pdb=" C4' DA I 49 " pdb=" C3' DA I 49 " pdb=" O3' DA I 49 " pdb=" P DC I 50 " ideal model delta sinusoidal sigma weight residual 220.00 81.40 138.60 1 3.50e+01 8.16e-04 1.37e+01 ... (remaining 7788 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.102: 2087 0.102 - 0.204: 169 0.204 - 0.306: 8 0.306 - 0.409: 2 0.409 - 0.511: 1 Chirality restraints: 2267 Sorted by residual: chirality pdb=" CA GLU M 386 " pdb=" N GLU M 386 " pdb=" C GLU M 386 " pdb=" CB GLU M 386 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.51 2.00e-01 2.50e+01 6.52e+00 chirality pdb=" CA GLU L 386 " pdb=" N GLU L 386 " pdb=" C GLU L 386 " pdb=" CB GLU L 386 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.54e+00 chirality pdb=" CA LYS L 429 " pdb=" N LYS L 429 " pdb=" C LYS L 429 " pdb=" CB LYS L 429 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.76e+00 ... (remaining 2264 not shown) Planarity restraints: 1542 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG J -21 " 0.046 2.00e-02 2.50e+03 1.84e-02 1.01e+01 pdb=" N9 DG J -21 " -0.026 2.00e-02 2.50e+03 pdb=" C8 DG J -21 " -0.018 2.00e-02 2.50e+03 pdb=" N7 DG J -21 " -0.011 2.00e-02 2.50e+03 pdb=" C5 DG J -21 " -0.004 2.00e-02 2.50e+03 pdb=" C6 DG J -21 " 0.012 2.00e-02 2.50e+03 pdb=" O6 DG J -21 " 0.021 2.00e-02 2.50e+03 pdb=" N1 DG J -21 " 0.005 2.00e-02 2.50e+03 pdb=" C2 DG J -21 " -0.007 2.00e-02 2.50e+03 pdb=" N2 DG J -21 " -0.010 2.00e-02 2.50e+03 pdb=" N3 DG J -21 " -0.005 2.00e-02 2.50e+03 pdb=" C4 DG J -21 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT I 17 " -0.043 2.00e-02 2.50e+03 1.97e-02 9.67e+00 pdb=" N1 DT I 17 " 0.009 2.00e-02 2.50e+03 pdb=" C2 DT I 17 " 0.009 2.00e-02 2.50e+03 pdb=" O2 DT I 17 " 0.023 2.00e-02 2.50e+03 pdb=" N3 DT I 17 " -0.001 2.00e-02 2.50e+03 pdb=" C4 DT I 17 " -0.008 2.00e-02 2.50e+03 pdb=" O4 DT I 17 " -0.027 2.00e-02 2.50e+03 pdb=" C5 DT I 17 " 0.006 2.00e-02 2.50e+03 pdb=" C7 DT I 17 " 0.013 2.00e-02 2.50e+03 pdb=" C6 DT I 17 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA J -35 " 0.036 2.00e-02 2.50e+03 1.63e-02 7.30e+00 pdb=" N9 DA J -35 " -0.037 2.00e-02 2.50e+03 pdb=" C8 DA J -35 " -0.002 2.00e-02 2.50e+03 pdb=" N7 DA J -35 " 0.002 2.00e-02 2.50e+03 pdb=" C5 DA J -35 " 0.004 2.00e-02 2.50e+03 pdb=" C6 DA J -35 " 0.006 2.00e-02 2.50e+03 pdb=" N6 DA J -35 " 0.008 2.00e-02 2.50e+03 pdb=" N1 DA J -35 " 0.000 2.00e-02 2.50e+03 pdb=" C2 DA J -35 " 0.001 2.00e-02 2.50e+03 pdb=" N3 DA J -35 " -0.005 2.00e-02 2.50e+03 pdb=" C4 DA J -35 " -0.012 2.00e-02 2.50e+03 ... (remaining 1539 not shown) Histogram of nonbonded interaction distances: 2.33 - 2.84: 3474 2.84 - 3.36: 11613 3.36 - 3.87: 26368 3.87 - 4.39: 30725 4.39 - 4.90: 42295 Nonbonded interactions: 114475 Sorted by model distance: nonbonded pdb=" OG1 THR E 45 " pdb=" OP1 DG J 70 " model vdw 2.326 3.040 nonbonded pdb=" OE2 GLU M 387 " pdb=" N ASN M 413 " model vdw 2.336 3.120 nonbonded pdb=" OH TYR E 99 " pdb=" OE1 GLU E 133 " model vdw 2.349 3.040 nonbonded pdb=" O ARG L 380 " pdb=" NE2 GLN L 381 " model vdw 2.403 3.120 nonbonded pdb=" OG1 THR H 87 " pdb=" OE1 GLU H 90 " model vdw 2.418 3.040 ... (remaining 114470 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' selection = chain 'E' } ncs_group { reference = chain 'B' selection = (chain 'F' and resid 20 through 102) } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'D' selection = (chain 'H' and resid 25 through 122) } ncs_group { reference = (chain 'L' and resid 377 through 433) selection = (chain 'M' and resid 377 through 433) } 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=0.99 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: 4.540 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: 0.220 Check model and map are aligned: 0.040 Set scattering table: 0.030 Process input model: 11.700 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.020 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:6.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 23.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8661 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 : 0.009 0.112 14074 Z= 0.516 Angle : 1.054 11.117 20215 Z= 0.678 Chirality : 0.063 0.511 2267 Planarity : 0.006 0.045 1542 Dihedral : 25.999 166.737 6097 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 5.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 0.00 % Allowed : 0.79 % Favored : 99.21 % Cbeta Deviations : 0.12 % 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: 0.87 (0.26), residues: 879 helix: 1.24 (0.20), residues: 617 sheet: None (None), residues: 0 loop : -0.95 (0.30), residues: 262 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.039 0.002 ARG B 35 TYR 0.028 0.005 TYR G 50 PHE 0.020 0.005 PHE A 104 TRP 0.020 0.005 TRP M 385 HIS 0.008 0.002 HIS D 46 Details of bonding type rmsd covalent geometry : bond 0.00862 (14074) covalent geometry : angle 1.05379 (20215) hydrogen bonds : bond 0.14424 ( 812) hydrogen bonds : angle 4.51158 ( 2065) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 179 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 179 time to evaluate : 0.274 Fit side-chains revert: symmetry clash REVERT: A 120 MET cc_start: 0.8853 (mtt) cc_final: 0.8648 (mtp) REVERT: B 95 ARG cc_start: 0.8211 (mtt90) cc_final: 0.7915 (mtp85) REVERT: C 36 LYS cc_start: 0.9123 (mtpp) cc_final: 0.8905 (mmtt) REVERT: D 30 ARG cc_start: 0.7535 (mmt90) cc_final: 0.6942 (mtp180) REVERT: D 39 TYR cc_start: 0.8633 (t80) cc_final: 0.8384 (t80) REVERT: D 96 ARG cc_start: 0.8831 (mtt-85) cc_final: 0.8505 (mtt-85) REVERT: E 56 LYS cc_start: 0.9195 (tttm) cc_final: 0.8801 (ttmt) REVERT: E 59 GLU cc_start: 0.8558 (pm20) cc_final: 0.8224 (pm20) REVERT: E 64 LYS cc_start: 0.8910 (mmtp) cc_final: 0.8439 (mtmt) REVERT: G 11 ARG cc_start: 0.6623 (mtp-110) cc_final: 0.6320 (mtp180) REVERT: H 119 THR cc_start: 0.9121 (m) cc_final: 0.8911 (m) REVERT: L 380 ARG cc_start: 0.4563 (mmt90) cc_final: 0.4314 (ttm170) REVERT: L 406 ILE cc_start: 0.5969 (mt) cc_final: 0.5767 (tp) REVERT: L 423 ARG cc_start: 0.7788 (tpt170) cc_final: 0.7331 (tpp-160) outliers start: 0 outliers final: 0 residues processed: 179 average time/residue: 0.7860 time to fit residues: 148.6276 Evaluate side-chains 144 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 144 time to evaluate : 0.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 108 optimal weight: 0.9990 chunk 49 optimal weight: 1.9990 chunk 97 optimal weight: 3.9990 chunk 53 optimal weight: 0.8980 chunk 5 optimal weight: 0.6980 chunk 33 optimal weight: 0.0980 chunk 65 optimal weight: 8.9990 chunk 62 optimal weight: 0.8980 chunk 51 optimal weight: 3.9990 chunk 100 optimal weight: 4.9990 chunk 106 optimal weight: 1.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- 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 = 0.3537 r_free = 0.3537 target = 0.092362 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3108 r_free = 0.3108 target = 0.067296 restraints weight = 25714.199| |-----------------------------------------------------------------------------| r_work (start): 0.3068 rms_B_bonded: 1.47 r_work: 0.2903 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2772 rms_B_bonded: 4.35 restraints_weight: 0.2500 r_work (final): 0.2772 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.1244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 14074 Z= 0.173 Angle : 0.579 9.678 20215 Z= 0.346 Chirality : 0.034 0.140 2267 Planarity : 0.004 0.040 1542 Dihedral : 29.853 165.289 4236 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.91 % Favored : 99.09 % Rotamer: Outliers : 1.57 % Allowed : 9.06 % Favored : 89.37 % 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: 2.02 (0.27), residues: 879 helix: 2.11 (0.20), residues: 621 sheet: None (None), residues: 0 loop : -0.58 (0.31), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG H 96 TYR 0.016 0.001 TYR D 37 PHE 0.022 0.002 PHE A 104 TRP 0.021 0.002 TRP L 383 HIS 0.005 0.001 HIS M 409 Details of bonding type rmsd covalent geometry : bond 0.00373 (14074) covalent geometry : angle 0.57904 (20215) hydrogen bonds : bond 0.04657 ( 812) hydrogen bonds : angle 3.15387 ( 2065) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 150 time to evaluate : 0.270 Fit side-chains revert: symmetry clash REVERT: A 133 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7451 (mt-10) REVERT: D 26 ARG cc_start: 0.6948 (ttp-170) cc_final: 0.6742 (ttt180) REVERT: D 30 ARG cc_start: 0.7372 (mmt90) cc_final: 0.7084 (mtp180) REVERT: D 31 LYS cc_start: 0.8342 (mtpp) cc_final: 0.7829 (mmmm) REVERT: D 96 ARG cc_start: 0.8786 (mtt-85) cc_final: 0.8420 (mtt-85) REVERT: E 56 LYS cc_start: 0.9224 (tttm) cc_final: 0.8913 (ttmt) REVERT: E 64 LYS cc_start: 0.9077 (mmtp) cc_final: 0.8601 (mtmt) REVERT: F 22 LEU cc_start: 0.7902 (mt) cc_final: 0.7425 (mp) REVERT: L 423 ARG cc_start: 0.7761 (tpt170) cc_final: 0.7442 (tpm170) REVERT: M 431 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8373 (mtmm) outliers start: 12 outliers final: 3 residues processed: 153 average time/residue: 0.7530 time to fit residues: 122.4222 Evaluate side-chains 141 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 136 time to evaluate : 0.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 GLU Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain L residue 426 THR Chi-restraints excluded: chain M residue 431 LYS Chi-restraints excluded: chain M residue 433 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 26 optimal weight: 0.9980 chunk 58 optimal weight: 0.7980 chunk 102 optimal weight: 0.8980 chunk 83 optimal weight: 4.9990 chunk 47 optimal weight: 3.9990 chunk 76 optimal weight: 4.9990 chunk 51 optimal weight: 3.9990 chunk 50 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 18 optimal weight: 2.9990 chunk 28 optimal weight: 0.6980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 GLN M 402 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.092265 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.067218 restraints weight = 25870.153| |-----------------------------------------------------------------------------| r_work (start): 0.3070 rms_B_bonded: 1.47 r_work: 0.2905 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2773 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.1421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14074 Z= 0.167 Angle : 0.556 9.395 20215 Z= 0.333 Chirality : 0.034 0.144 2267 Planarity : 0.004 0.039 1542 Dihedral : 29.868 165.499 4236 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.25 % Favored : 98.75 % Rotamer: Outliers : 1.71 % Allowed : 10.50 % Favored : 87.80 % 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: 2.47 (0.27), residues: 879 helix: 2.42 (0.21), residues: 622 sheet: None (None), residues: 0 loop : -0.36 (0.31), residues: 257 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG H 96 TYR 0.010 0.001 TYR D 37 PHE 0.010 0.001 PHE A 104 TRP 0.007 0.001 TRP L 383 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00361 (14074) covalent geometry : angle 0.55635 (20215) hydrogen bonds : bond 0.04268 ( 812) hydrogen bonds : angle 3.00079 ( 2065) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 145 time to evaluate : 0.357 Fit side-chains revert: symmetry clash REVERT: B 95 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.8026 (mtp85) REVERT: C 73 ASN cc_start: 0.8001 (m-40) cc_final: 0.7735 (t160) REVERT: D 30 ARG cc_start: 0.7356 (mmt90) cc_final: 0.7045 (mtp180) REVERT: D 31 LYS cc_start: 0.8317 (mtpp) cc_final: 0.7807 (mmmm) REVERT: D 96 ARG cc_start: 0.8756 (mtt-85) cc_final: 0.8394 (mtt-85) REVERT: E 56 LYS cc_start: 0.9188 (tttm) cc_final: 0.8878 (ttmt) REVERT: E 59 GLU cc_start: 0.8560 (pm20) cc_final: 0.8166 (pm20) REVERT: E 64 LYS cc_start: 0.9057 (mmtp) cc_final: 0.8593 (mtmt) REVERT: F 22 LEU cc_start: 0.7874 (mt) cc_final: 0.7463 (mp) REVERT: G 15 LYS cc_start: 0.8843 (ttpp) cc_final: 0.8275 (tttp) REVERT: H 119 THR cc_start: 0.9325 (m) cc_final: 0.9087 (m) REVERT: L 423 ARG cc_start: 0.7822 (tpt170) cc_final: 0.7481 (tpm170) REVERT: M 431 LYS cc_start: 0.8770 (OUTLIER) cc_final: 0.8349 (mtmm) REVERT: M 432 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8518 (mp) outliers start: 13 outliers final: 3 residues processed: 151 average time/residue: 0.7367 time to fit residues: 118.1276 Evaluate side-chains 140 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 134 time to evaluate : 0.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain M residue 381 GLN Chi-restraints excluded: chain M residue 431 LYS Chi-restraints excluded: chain M residue 432 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 46 optimal weight: 2.9990 chunk 98 optimal weight: 4.9990 chunk 69 optimal weight: 0.9980 chunk 77 optimal weight: 3.9990 chunk 32 optimal weight: 3.9990 chunk 88 optimal weight: 6.9990 chunk 37 optimal weight: 5.9990 chunk 18 optimal weight: 1.9990 chunk 19 optimal weight: 0.8980 chunk 74 optimal weight: 6.9990 chunk 67 optimal weight: 0.0570 overall best weight: 1.3902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.091464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3088 r_free = 0.3088 target = 0.066267 restraints weight = 25808.119| |-----------------------------------------------------------------------------| r_work (start): 0.3048 rms_B_bonded: 1.47 r_work: 0.2881 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2750 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2750 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8745 moved from start: 0.1709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 14074 Z= 0.197 Angle : 0.558 7.987 20215 Z= 0.334 Chirality : 0.034 0.139 2267 Planarity : 0.004 0.040 1542 Dihedral : 30.095 166.914 4236 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 2.36 % Allowed : 9.71 % Favored : 87.93 % 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: 2.65 (0.27), residues: 879 helix: 2.49 (0.20), residues: 627 sheet: None (None), residues: 0 loop : -0.14 (0.33), residues: 252 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG H 96 TYR 0.011 0.001 TYR D 37 PHE 0.007 0.001 PHE B 61 TRP 0.008 0.001 TRP L 383 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00440 (14074) covalent geometry : angle 0.55775 (20215) hydrogen bonds : bond 0.04215 ( 812) hydrogen bonds : angle 2.90788 ( 2065) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 148 time to evaluate : 0.256 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8583 (tpt90) cc_final: 0.8294 (tpt-90) REVERT: B 95 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8099 (mtp85) REVERT: D 30 ARG cc_start: 0.7378 (mmt90) cc_final: 0.7126 (mtp180) REVERT: D 31 LYS cc_start: 0.8320 (mtpp) cc_final: 0.7800 (mmmm) REVERT: D 96 ARG cc_start: 0.8770 (mtt-85) cc_final: 0.8411 (mtt-85) REVERT: E 38 PRO cc_start: 0.8583 (Cg_exo) cc_final: 0.8353 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8607 (pm20) cc_final: 0.8280 (pm20) REVERT: E 64 LYS cc_start: 0.9066 (mmtp) cc_final: 0.8606 (mtmt) REVERT: F 22 LEU cc_start: 0.7905 (mt) cc_final: 0.7486 (mp) REVERT: H 119 THR cc_start: 0.9345 (m) cc_final: 0.9093 (m) REVERT: L 423 ARG cc_start: 0.7977 (tpt170) cc_final: 0.7642 (tpm170) REVERT: M 431 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.8366 (mtmm) outliers start: 18 outliers final: 3 residues processed: 155 average time/residue: 0.8204 time to fit residues: 134.9774 Evaluate side-chains 135 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 130 time to evaluate : 0.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain M residue 381 GLN Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 79 optimal weight: 3.9990 chunk 84 optimal weight: 4.9990 chunk 75 optimal weight: 6.9990 chunk 17 optimal weight: 0.1980 chunk 88 optimal weight: 5.9990 chunk 18 optimal weight: 0.9990 chunk 104 optimal weight: 8.9990 chunk 78 optimal weight: 4.9990 chunk 92 optimal weight: 4.9990 chunk 45 optimal weight: 0.9980 chunk 35 optimal weight: 0.3980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.091676 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.066413 restraints weight = 25927.688| |-----------------------------------------------------------------------------| r_work (start): 0.3052 rms_B_bonded: 1.48 r_work: 0.2886 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.2756 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.2756 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8741 moved from start: 0.1790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 14074 Z= 0.193 Angle : 0.556 9.751 20215 Z= 0.330 Chirality : 0.034 0.141 2267 Planarity : 0.004 0.040 1542 Dihedral : 30.069 167.595 4236 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 1.57 % Allowed : 11.94 % Favored : 86.48 % 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: 2.74 (0.27), residues: 879 helix: 2.55 (0.20), residues: 626 sheet: None (None), residues: 0 loop : -0.07 (0.33), residues: 253 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG H 96 TYR 0.011 0.001 TYR D 37 PHE 0.007 0.001 PHE B 61 TRP 0.006 0.001 TRP L 424 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00432 (14074) covalent geometry : angle 0.55573 (20215) hydrogen bonds : bond 0.04101 ( 812) hydrogen bonds : angle 2.89770 ( 2065) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 136 time to evaluate : 0.262 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8585 (tpt90) cc_final: 0.8339 (tpt-90) REVERT: B 95 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8075 (mtp85) REVERT: D 30 ARG cc_start: 0.7414 (mmt90) cc_final: 0.7154 (mtp180) REVERT: D 31 LYS cc_start: 0.8316 (mtpp) cc_final: 0.7802 (mmmm) REVERT: D 96 ARG cc_start: 0.8764 (mtt-85) cc_final: 0.8401 (mtt-85) REVERT: E 38 PRO cc_start: 0.8577 (Cg_exo) cc_final: 0.8347 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8601 (pm20) cc_final: 0.8273 (pm20) REVERT: E 64 LYS cc_start: 0.9070 (mmtp) cc_final: 0.8609 (mtmt) REVERT: F 22 LEU cc_start: 0.7894 (mt) cc_final: 0.7482 (mp) REVERT: H 119 THR cc_start: 0.9326 (m) cc_final: 0.9077 (m) REVERT: L 423 ARG cc_start: 0.7973 (tpt170) cc_final: 0.7623 (tpm170) REVERT: M 431 LYS cc_start: 0.8763 (OUTLIER) cc_final: 0.8369 (mtmm) outliers start: 12 outliers final: 3 residues processed: 140 average time/residue: 0.7549 time to fit residues: 112.4479 Evaluate side-chains 137 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 132 time to evaluate : 0.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain M residue 381 GLN Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 41 optimal weight: 2.9990 chunk 29 optimal weight: 2.9990 chunk 102 optimal weight: 10.0000 chunk 20 optimal weight: 0.5980 chunk 7 optimal weight: 0.9980 chunk 39 optimal weight: 2.9990 chunk 33 optimal weight: 0.0570 chunk 5 optimal weight: 0.7980 chunk 23 optimal weight: 0.0000 chunk 106 optimal weight: 10.0000 chunk 46 optimal weight: 0.4980 overall best weight: 0.3902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3537 r_free = 0.3537 target = 0.092310 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3108 r_free = 0.3108 target = 0.067200 restraints weight = 25702.829| |-----------------------------------------------------------------------------| r_work (start): 0.3068 rms_B_bonded: 1.49 r_work: 0.2904 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2773 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.1834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 14074 Z= 0.145 Angle : 0.546 11.008 20215 Z= 0.324 Chirality : 0.032 0.179 2267 Planarity : 0.004 0.040 1542 Dihedral : 30.038 167.614 4236 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Rotamer: Outliers : 1.84 % Allowed : 12.20 % Favored : 85.96 % 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: 2.86 (0.27), residues: 879 helix: 2.64 (0.20), residues: 625 sheet: None (None), residues: 0 loop : -0.02 (0.33), residues: 254 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG H 96 TYR 0.010 0.001 TYR D 37 PHE 0.006 0.001 PHE B 61 TRP 0.007 0.001 TRP L 424 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00306 (14074) covalent geometry : angle 0.54589 (20215) hydrogen bonds : bond 0.03853 ( 812) hydrogen bonds : angle 2.86873 ( 2065) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 139 time to evaluate : 0.335 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8555 (tpt90) cc_final: 0.8318 (tpt-90) REVERT: B 95 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8040 (mtp85) REVERT: D 30 ARG cc_start: 0.7410 (mmt90) cc_final: 0.7152 (mtp180) REVERT: D 31 LYS cc_start: 0.8297 (mtpp) cc_final: 0.7794 (mmmm) REVERT: D 96 ARG cc_start: 0.8756 (mtt-85) cc_final: 0.8400 (mtt-85) REVERT: E 38 PRO cc_start: 0.8565 (Cg_exo) cc_final: 0.8337 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8607 (pm20) cc_final: 0.8279 (pm20) REVERT: E 64 LYS cc_start: 0.9063 (mmtp) cc_final: 0.8598 (mtmt) REVERT: F 22 LEU cc_start: 0.7891 (mt) cc_final: 0.7476 (mp) REVERT: G 15 LYS cc_start: 0.8745 (ttpp) cc_final: 0.8183 (tttp) REVERT: H 119 THR cc_start: 0.9318 (m) cc_final: 0.9072 (m) REVERT: L 423 ARG cc_start: 0.7960 (tpt170) cc_final: 0.7648 (tpm170) REVERT: M 428 LYS cc_start: 0.9451 (mtpp) cc_final: 0.9229 (mtmt) REVERT: M 431 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8389 (mtmm) outliers start: 14 outliers final: 2 residues processed: 145 average time/residue: 0.7961 time to fit residues: 122.4721 Evaluate side-chains 140 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 136 time to evaluate : 0.382 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 73 ASN Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 80 optimal weight: 3.9990 chunk 24 optimal weight: 0.7980 chunk 30 optimal weight: 4.9990 chunk 73 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 91 optimal weight: 4.9990 chunk 111 optimal weight: 2.9990 chunk 98 optimal weight: 4.9990 chunk 20 optimal weight: 0.0570 chunk 90 optimal weight: 4.9990 chunk 41 optimal weight: 2.9990 overall best weight: 1.7704 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3514 r_free = 0.3514 target = 0.091041 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3076 r_free = 0.3076 target = 0.065687 restraints weight = 25867.391| |-----------------------------------------------------------------------------| r_work (start): 0.3037 rms_B_bonded: 1.50 r_work: 0.2870 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2739 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.2739 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8759 moved from start: 0.1912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 14074 Z= 0.228 Angle : 0.566 8.926 20215 Z= 0.336 Chirality : 0.035 0.143 2267 Planarity : 0.004 0.040 1542 Dihedral : 30.114 169.851 4236 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 1.71 % Allowed : 12.47 % Favored : 85.83 % 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: 2.78 (0.27), residues: 879 helix: 2.56 (0.20), residues: 626 sheet: None (None), residues: 0 loop : 0.01 (0.34), residues: 253 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG H 96 TYR 0.010 0.001 TYR D 37 PHE 0.007 0.001 PHE B 61 TRP 0.005 0.001 TRP M 403 HIS 0.005 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00516 (14074) covalent geometry : angle 0.56645 (20215) hydrogen bonds : bond 0.04403 ( 812) hydrogen bonds : angle 2.92111 ( 2065) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 141 time to evaluate : 0.400 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8567 (tpt90) cc_final: 0.8306 (tpt-90) REVERT: B 95 ARG cc_start: 0.8593 (OUTLIER) cc_final: 0.8105 (mtp85) REVERT: D 31 LYS cc_start: 0.8309 (mtpp) cc_final: 0.7801 (mmmm) REVERT: E 38 PRO cc_start: 0.8520 (Cg_exo) cc_final: 0.8289 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8636 (pm20) cc_final: 0.8293 (pm20) REVERT: E 64 LYS cc_start: 0.9064 (mmtp) cc_final: 0.8606 (mtmt) REVERT: F 22 LEU cc_start: 0.7919 (mt) cc_final: 0.7512 (mp) REVERT: H 119 THR cc_start: 0.9325 (m) cc_final: 0.9071 (m) REVERT: L 423 ARG cc_start: 0.7943 (tpt170) cc_final: 0.7570 (tpm170) REVERT: M 431 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8405 (mtmm) outliers start: 13 outliers final: 3 residues processed: 147 average time/residue: 0.8055 time to fit residues: 125.7197 Evaluate side-chains 138 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 133 time to evaluate : 0.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain F residue 59 LYS Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 35 optimal weight: 0.4980 chunk 50 optimal weight: 0.9980 chunk 59 optimal weight: 1.9990 chunk 62 optimal weight: 0.9980 chunk 85 optimal weight: 3.9990 chunk 40 optimal weight: 0.9980 chunk 79 optimal weight: 3.9990 chunk 11 optimal weight: 0.9990 chunk 107 optimal weight: 0.9990 chunk 8 optimal weight: 0.7980 chunk 69 optimal weight: 1.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.091495 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3090 r_free = 0.3090 target = 0.066366 restraints weight = 25628.183| |-----------------------------------------------------------------------------| r_work (start): 0.3055 rms_B_bonded: 1.46 r_work: 0.2888 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2758 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2758 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8742 moved from start: 0.1948 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14074 Z= 0.166 Angle : 0.561 11.035 20215 Z= 0.331 Chirality : 0.033 0.194 2267 Planarity : 0.004 0.050 1542 Dihedral : 30.111 170.029 4236 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 1.57 % Allowed : 13.78 % Favored : 84.65 % 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: 2.88 (0.27), residues: 879 helix: 2.64 (0.20), residues: 624 sheet: None (None), residues: 0 loop : 0.05 (0.34), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG D 96 TYR 0.010 0.001 TYR D 37 PHE 0.006 0.001 PHE B 61 TRP 0.005 0.001 TRP L 424 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00365 (14074) covalent geometry : angle 0.56055 (20215) hydrogen bonds : bond 0.04118 ( 812) hydrogen bonds : angle 2.91214 ( 2065) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 138 time to evaluate : 0.405 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8542 (tpt90) cc_final: 0.8296 (tpt-90) REVERT: B 95 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.8078 (mtp85) REVERT: D 31 LYS cc_start: 0.8305 (mtpp) cc_final: 0.7825 (mmmm) REVERT: E 38 PRO cc_start: 0.8519 (Cg_exo) cc_final: 0.8299 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8614 (pm20) cc_final: 0.8285 (pm20) REVERT: E 64 LYS cc_start: 0.9061 (mmtp) cc_final: 0.8601 (mtmt) REVERT: F 22 LEU cc_start: 0.7916 (mt) cc_final: 0.7501 (mp) REVERT: H 119 THR cc_start: 0.9313 (m) cc_final: 0.9062 (m) REVERT: M 428 LYS cc_start: 0.9392 (mtpp) cc_final: 0.9131 (mtmt) REVERT: M 431 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8423 (mtmm) outliers start: 12 outliers final: 6 residues processed: 145 average time/residue: 0.7658 time to fit residues: 118.0009 Evaluate side-chains 140 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 132 time to evaluate : 0.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 122 LYS Chi-restraints excluded: chain F residue 59 LYS Chi-restraints excluded: chain M residue 431 LYS Chi-restraints excluded: chain M residue 433 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 87 optimal weight: 4.9990 chunk 13 optimal weight: 0.9990 chunk 62 optimal weight: 0.6980 chunk 96 optimal weight: 2.9990 chunk 77 optimal weight: 4.9990 chunk 101 optimal weight: 5.9990 chunk 4 optimal weight: 0.0370 chunk 44 optimal weight: 0.8980 chunk 78 optimal weight: 4.9990 chunk 40 optimal weight: 0.0670 chunk 46 optimal weight: 0.9980 overall best weight: 0.5396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.091999 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.066793 restraints weight = 25766.499| |-----------------------------------------------------------------------------| r_work (start): 0.3062 rms_B_bonded: 1.50 r_work: 0.2897 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.2767 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.2767 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8732 moved from start: 0.1999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 14074 Z= 0.153 Angle : 0.554 11.091 20215 Z= 0.327 Chirality : 0.033 0.145 2267 Planarity : 0.005 0.100 1542 Dihedral : 30.062 169.993 4236 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 1.71 % Allowed : 13.65 % Favored : 84.65 % 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: 2.92 (0.27), residues: 879 helix: 2.65 (0.20), residues: 627 sheet: None (None), residues: 0 loop : 0.08 (0.34), residues: 252 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG L 423 TYR 0.011 0.001 TYR D 37 PHE 0.005 0.001 PHE B 61 TRP 0.041 0.002 TRP L 383 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00327 (14074) covalent geometry : angle 0.55440 (20215) hydrogen bonds : bond 0.03919 ( 812) hydrogen bonds : angle 2.87757 ( 2065) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 136 time to evaluate : 0.271 Fit side-chains revert: symmetry clash REVERT: A 129 ARG cc_start: 0.8539 (tpt90) cc_final: 0.8288 (tpt-90) REVERT: B 95 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.8053 (mtp85) REVERT: D 31 LYS cc_start: 0.8242 (mtpp) cc_final: 0.7759 (mmmm) REVERT: D 32 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.8123 (mt-10) REVERT: E 38 PRO cc_start: 0.8516 (Cg_exo) cc_final: 0.8296 (Cg_endo) REVERT: E 59 GLU cc_start: 0.8612 (pm20) cc_final: 0.8281 (pm20) REVERT: E 64 LYS cc_start: 0.9055 (mmtp) cc_final: 0.8604 (mtmt) REVERT: F 22 LEU cc_start: 0.7903 (mt) cc_final: 0.7496 (mp) REVERT: H 119 THR cc_start: 0.9306 (m) cc_final: 0.9057 (m) REVERT: M 428 LYS cc_start: 0.9397 (mtpp) cc_final: 0.9134 (mtmt) REVERT: M 431 LYS cc_start: 0.8742 (OUTLIER) cc_final: 0.8380 (mtmm) outliers start: 13 outliers final: 5 residues processed: 141 average time/residue: 0.7841 time to fit residues: 117.2741 Evaluate side-chains 142 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 134 time to evaluate : 0.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 32 GLU Chi-restraints excluded: chain D residue 122 LYS Chi-restraints excluded: chain F residue 59 LYS Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 84 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 28 optimal weight: 1.9990 chunk 80 optimal weight: 3.9990 chunk 17 optimal weight: 7.9990 chunk 64 optimal weight: 0.0980 chunk 12 optimal weight: 0.6980 chunk 94 optimal weight: 3.9990 chunk 110 optimal weight: 0.9990 chunk 54 optimal weight: 6.9990 chunk 89 optimal weight: 4.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3525 r_free = 0.3525 target = 0.091673 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.066540 restraints weight = 25821.068| |-----------------------------------------------------------------------------| r_work (start): 0.3056 rms_B_bonded: 1.46 r_work: 0.2890 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2760 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.2760 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8735 moved from start: 0.2088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 14074 Z= 0.194 Angle : 0.557 10.888 20215 Z= 0.329 Chirality : 0.034 0.142 2267 Planarity : 0.004 0.072 1542 Dihedral : 29.956 171.621 4236 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 1.31 % Allowed : 14.57 % 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: 2.86 (0.27), residues: 879 helix: 2.61 (0.20), residues: 627 sheet: None (None), residues: 0 loop : 0.06 (0.34), residues: 252 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG H 96 TYR 0.010 0.001 TYR D 37 PHE 0.007 0.001 PHE B 61 TRP 0.011 0.001 TRP L 383 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00433 (14074) covalent geometry : angle 0.55698 (20215) hydrogen bonds : bond 0.04053 ( 812) hydrogen bonds : angle 2.86620 ( 2065) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1758 Ramachandran restraints generated. 879 Oldfield, 0 Emsley, 879 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 140 time to evaluate : 0.364 Fit side-chains REVERT: A 129 ARG cc_start: 0.8528 (tpt90) cc_final: 0.8288 (tpt-90) REVERT: B 95 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.8065 (mtp85) REVERT: D 31 LYS cc_start: 0.8214 (mtpp) cc_final: 0.7738 (mmmm) REVERT: D 96 ARG cc_start: 0.8772 (mtt-85) cc_final: 0.8431 (mtt-85) REVERT: E 38 PRO cc_start: 0.8476 (Cg_exo) cc_final: 0.8250 (Cg_endo) REVERT: E 56 LYS cc_start: 0.9122 (tttt) cc_final: 0.8906 (ttmp) REVERT: E 59 GLU cc_start: 0.8599 (pm20) cc_final: 0.8252 (pm20) REVERT: E 64 LYS cc_start: 0.9061 (mmtp) cc_final: 0.8601 (mtmt) REVERT: F 22 LEU cc_start: 0.7853 (mt) cc_final: 0.7447 (mp) REVERT: H 119 THR cc_start: 0.9308 (m) cc_final: 0.9051 (m) REVERT: L 406 ILE cc_start: 0.6471 (mt) cc_final: 0.6056 (tp) REVERT: L 423 ARG cc_start: 0.7780 (tpm170) cc_final: 0.7505 (tpt-90) REVERT: M 428 LYS cc_start: 0.9382 (mtpp) cc_final: 0.9140 (mtmt) REVERT: M 431 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8372 (mtmm) outliers start: 10 outliers final: 5 residues processed: 145 average time/residue: 0.7604 time to fit residues: 117.1153 Evaluate side-chains 142 residues out of total 762 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 135 time to evaluate : 0.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 87 SER Chi-restraints excluded: chain B residue 95 ARG Chi-restraints excluded: chain C residue 91 GLU Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain F residue 59 LYS Chi-restraints excluded: chain M residue 431 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 105 optimal weight: 9.9990 chunk 8 optimal weight: 0.7980 chunk 35 optimal weight: 0.6980 chunk 64 optimal weight: 0.7980 chunk 13 optimal weight: 0.6980 chunk 36 optimal weight: 0.9990 chunk 27 optimal weight: 1.9990 chunk 88 optimal weight: 5.9990 chunk 83 optimal weight: 4.9990 chunk 45 optimal weight: 3.9990 chunk 41 optimal weight: 0.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN H 44 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.092054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.066943 restraints weight = 25725.398| |-----------------------------------------------------------------------------| r_work (start): 0.3066 rms_B_bonded: 1.47 r_work: 0.2900 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.2771 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.2771 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8729 moved from start: 0.2121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 14074 Z= 0.161 Angle : 0.556 11.239 20215 Z= 0.327 Chirality : 0.033 0.143 2267 Planarity : 0.004 0.050 1542 Dihedral : 29.957 171.724 4236 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.41 % Rotamer: Outliers : 1.44 % Allowed : 14.83 % Favored : 83.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: 2.90 (0.27), residues: 879 helix: 2.63 (0.20), residues: 627 sheet: None (None), residues: 0 loop : 0.10 (0.35), residues: 252 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG H 96 TYR 0.010 0.001 TYR D 37 PHE 0.006 0.001 PHE B 61 TRP 0.010 0.001 TRP L 383 HIS 0.004 0.001 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00350 (14074) covalent geometry : angle 0.55565 (20215) hydrogen bonds : bond 0.03930 ( 812) hydrogen bonds : angle 2.85278 ( 2065) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5046.43 seconds wall clock time: 86 minutes 12.55 seconds (5172.55 seconds total)