Starting phenix.real_space_refine on Fri Jul 3 06:07:25 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.cif Found real_map, /net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.43 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8d2k_27141/07_2026/8d2k_27141.map" } resolution = 2.43 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= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 156 5.49 5 Mg 10 5.21 5 S 20 5.16 5 C 6940 2.51 5 N 2220 2.21 5 O 2949 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 12295 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 8720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1105, 8720 Classifications: {'peptide': 1105} Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 59, 'TRANS': 1041} Chain breaks: 3 Chain: "B" Number of atoms: 2189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 2189 Unusual residues: {'GTP': 1} Classifications: {'RNA': 101, 'undetermined': 1} Modifications used: {'rna2p_pur': 5, 'rna2p_pyr': 8, 'rna3p_pur': 47, 'rna3p_pyr': 41} Link IDs: {'rna2p': 13, 'rna3p': 87, None: 1} Not linked: pdbres="GTP B 1 " pdbres=" G B 2 " Chain breaks: 1 Chain: "X" Number of atoms: 267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 267 Classifications: {'DNA': 13} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 12} Chain: "T" Number of atoms: 481 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 481 Classifications: {'DNA': 24} Modifications used: {'p5*END': 1} Link IDs: {'rna3p': 23} Chain: "D" Number of atoms: 264 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 264 Classifications: {'DNA': 13} Modifications used: {'p5*END': 1} Link IDs: {'rna3p': 12} Chain: "Y" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 64 Classifications: {'DNA': 3} Link IDs: {'rna3p': 2} Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "B" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "A" Number of atoms: 162 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 162 Classifications: {'water': 162} Link IDs: {None: 161} Chain: "B" Number of atoms: 113 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 113 Classifications: {'water': 113} Link IDs: {None: 112} Chain: "X" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "T" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 18 Classifications: {'water': 18} Link IDs: {None: 17} Chain: "D" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Time building chain proxies: 2.68, per 1000 atoms: 0.22 Number of scatterers: 12295 At special positions: 0 Unit cell: (94.05, 106.425, 129.525, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 20 16.00 P 156 15.00 Mg 10 11.99 O 2949 8.00 N 2220 7.00 C 6940 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.03 Conformation dependent library (CDL) restraints added in 497.1 milliseconds 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2074 Finding SS restraints... Secondary structure from input PDB file: 46 helices and 9 sheets defined 50.6% alpha, 9.8% beta 55 base pairs and 101 stacking pairs defined. Time for finding SS restraints: 1.81 Creating SS restraints... Processing helix chain 'A' and resid 59 through 92 Processing helix chain 'A' and resid 104 through 116 Processing helix chain 'A' and resid 120 through 138 Processing helix chain 'A' and resid 147 through 153 Processing helix chain 'A' and resid 158 through 173 Processing helix chain 'A' and resid 180 through 192 Processing helix chain 'A' and resid 221 through 237 Processing helix chain 'A' and resid 239 through 251 Processing helix chain 'A' and resid 259 through 263 Processing helix chain 'A' and resid 279 through 293 Processing helix chain 'A' and resid 306 through 319 Processing helix chain 'A' and resid 326 through 333 Processing helix chain 'A' and resid 339 through 341 No H-bonds generated for 'chain 'A' and resid 339 through 341' Processing helix chain 'A' and resid 354 through 359 Processing helix chain 'A' and resid 364 through 377 Processing helix chain 'A' and resid 381 through 391 Processing helix chain 'A' and resid 392 through 406 Processing helix chain 'A' and resid 421 through 431 Processing helix chain 'A' and resid 441 through 456 Processing helix chain 'A' and resid 458 through 468 Processing helix chain 'A' and resid 486 through 508 Processing helix chain 'A' and resid 524 through 553 Processing helix chain 'A' and resid 558 through 571 Processing helix chain 'A' and resid 594 through 598 Processing helix chain 'A' and resid 602 through 604 No H-bonds generated for 'chain 'A' and resid 602 through 604' Processing helix chain 'A' and resid 611 through 618 Processing helix chain 'A' and resid 621 through 627 Processing helix chain 'A' and resid 633 through 643 Processing helix chain 'A' and resid 653 through 670 removed outlier: 3.653A pdb=" N ARG A 670 " --> pdb=" O ALA A 666 " (cutoff:3.500A) Processing helix chain 'A' and resid 681 through 703 Processing helix chain 'A' and resid 712 through 722 Processing helix chain 'A' and resid 725 through 730 Processing helix chain 'A' and resid 742 through 747 removed outlier: 3.809A pdb=" N LEU A 745 " --> pdb=" O THR A 742 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP A 746 " --> pdb=" O LYS A 743 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ARG A 747 " --> pdb=" O ARG A 744 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 742 through 747' Processing helix chain 'A' and resid 748 through 758 Processing helix chain 'A' and resid 761 through 777 Processing helix chain 'A' and resid 797 through 807 Processing helix chain 'A' and resid 809 through 820 Processing helix chain 'A' and resid 856 through 861 Processing helix chain 'A' and resid 864 through 876 Processing helix chain 'A' and resid 957 through 963 Processing helix chain 'A' and resid 981 through 986 Processing helix chain 'A' and resid 988 through 997 Processing helix chain 'A' and resid 1025 through 1033 removed outlier: 4.140A pdb=" N TYR A1032 " --> pdb=" O MET A1028 " (cutoff:3.500A) Processing helix chain 'A' and resid 1057 through 1071 removed outlier: 3.687A pdb=" N ALA A1061 " --> pdb=" O SER A1057 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER A1069 " --> pdb=" O ARG A1065 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP A1070 " --> pdb=" O THR A1066 " (cutoff:3.500A) Processing helix chain 'A' and resid 1076 through 1086 Processing helix chain 'A' and resid 1094 through 1098 Processing sheet with id=AA1, first strand: chain 'A' and resid 706 through 711 removed outlier: 6.914A pdb=" N TRP A 13 " --> pdb=" O SER A 512 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N VAL A 514 " --> pdb=" O TRP A 13 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N LEU A 15 " --> pdb=" O VAL A 514 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N GLU A 516 " --> pdb=" O LEU A 15 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N VAL A 17 " --> pdb=" O GLU A 516 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ILE A 24 " --> pdb=" O VAL A 43 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N VAL A 43 " --> pdb=" O ILE A 24 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LEU A 26 " --> pdb=" O ALA A 41 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N ALA A 41 " --> pdb=" O LEU A 26 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N ALA A 28 " --> pdb=" O ILE A 39 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N ILE A 39 " --> pdb=" O ALA A 28 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N SER A 30 " --> pdb=" O LYS A 37 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA A 824 " --> pdb=" O ALA A 42 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 301 through 304 Processing sheet with id=AA3, first strand: chain 'A' and resid 588 through 591 Processing sheet with id=AA4, first strand: chain 'A' and resid 846 through 849 Processing sheet with id=AA5, first strand: chain 'A' and resid 854 through 855 Processing sheet with id=AA6, first strand: chain 'A' and resid 899 through 900 Processing sheet with id=AA7, first strand: chain 'A' and resid 921 through 924 Processing sheet with id=AA8, first strand: chain 'A' and resid 949 through 956 removed outlier: 3.587A pdb=" N GLY A1004 " --> pdb=" O VAL A 939 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N ARG A 941 " --> pdb=" O GLN A1002 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N GLN A1002 " --> pdb=" O ARG A 941 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1090 through 1093 removed outlier: 6.390A pdb=" N ARG A1048 " --> pdb=" O PHE A1043 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N PHE A1043 " --> pdb=" O ARG A1048 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N ASN A1050 " --> pdb=" O THR A1041 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLU A1011 " --> pdb=" O ILE A1106 " (cutoff:3.500A) 434 hydrogen bonds defined for protein. 1257 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 141 hydrogen bonds 278 hydrogen bond angles 0 basepair planarities 55 basepair parallelities 101 stacking parallelities Total time for adding SS restraints: 3.12 Time building geometry restraints manager: 1.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2214 1.33 - 1.45: 3804 1.45 - 1.57: 6203 1.57 - 1.69: 306 1.69 - 1.81: 28 Bond restraints: 12555 Sorted by residual: bond pdb=" C3' DA D 29 " pdb=" O3' DA D 29 " ideal model delta sigma weight residual 1.435 1.517 -0.082 1.30e-02 5.92e+03 4.00e+01 bond pdb=" C1' DC T 21 " pdb=" N1 DC T 21 " ideal model delta sigma weight residual 1.468 1.551 -0.083 1.40e-02 5.10e+03 3.54e+01 bond pdb=" C3' DA X 1 " pdb=" O3' DA X 1 " ideal model delta sigma weight residual 1.435 1.502 -0.067 1.30e-02 5.92e+03 2.68e+01 bond pdb=" C1' DC T 14 " pdb=" N1 DC T 14 " ideal model delta sigma weight residual 1.468 1.535 -0.067 1.40e-02 5.10e+03 2.29e+01 bond pdb=" N9 DA D 29 " pdb=" C4 DA D 29 " ideal model delta sigma weight residual 1.374 1.397 -0.023 6.00e-03 2.78e+04 1.43e+01 ... (remaining 12550 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.49: 17290 2.49 - 4.99: 396 4.99 - 7.48: 45 7.48 - 9.97: 14 9.97 - 12.47: 2 Bond angle restraints: 17747 Sorted by residual: angle pdb=" C3' G B 97 " pdb=" O3' G B 97 " pdb=" P A B 98 " ideal model delta sigma weight residual 120.20 132.67 -12.47 1.50e+00 4.44e-01 6.91e+01 angle pdb=" O4' DC T 21 " pdb=" C1' DC T 21 " pdb=" N1 DC T 21 " ideal model delta sigma weight residual 108.00 113.24 -5.24 7.00e-01 2.04e+00 5.61e+01 angle pdb=" O4' DG T 17 " pdb=" C1' DG T 17 " pdb=" N9 DG T 17 " ideal model delta sigma weight residual 108.00 112.97 -4.97 7.00e-01 2.04e+00 5.05e+01 angle pdb=" N3 DT X 4 " pdb=" C4 DT X 4 " pdb=" O4 DT X 4 " ideal model delta sigma weight residual 119.90 123.22 -3.32 6.00e-01 2.78e+00 3.06e+01 angle pdb=" C1' DC T 21 " pdb=" N1 DC T 21 " pdb=" C2 DC T 21 " ideal model delta sigma weight residual 118.80 124.60 -5.80 1.10e+00 8.26e-01 2.78e+01 ... (remaining 17742 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.86: 7004 34.86 - 69.71: 457 69.71 - 104.57: 46 104.57 - 139.42: 2 139.42 - 174.28: 2 Dihedral angle restraints: 7511 sinusoidal: 4315 harmonic: 3196 Sorted by residual: dihedral pdb=" O4' A B 98 " pdb=" C2' A B 98 " pdb=" C1' A B 98 " pdb=" C3' A B 98 " ideal model delta sinusoidal sigma weight residual 25.00 -13.57 38.57 1 8.00e+00 1.56e-02 3.27e+01 dihedral pdb=" C4' A B 98 " pdb=" O4' A B 98 " pdb=" C1' A B 98 " pdb=" C2' A B 98 " ideal model delta sinusoidal sigma weight residual 3.00 -30.59 33.59 1 8.00e+00 1.56e-02 2.50e+01 dihedral pdb=" C8 GTP B 1 " pdb=" C1' GTP B 1 " pdb=" N9 GTP B 1 " pdb=" O4' GTP B 1 " ideal model delta sinusoidal sigma weight residual 104.59 18.39 86.20 1 2.00e+01 2.50e-03 2.24e+01 ... (remaining 7508 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.112: 1944 0.112 - 0.225: 93 0.225 - 0.337: 7 0.337 - 0.449: 0 0.449 - 0.562: 1 Chirality restraints: 2045 Sorted by residual: chirality pdb=" CG LEU A1075 " pdb=" CB LEU A1075 " pdb=" CD1 LEU A1075 " pdb=" CD2 LEU A1075 " both_signs ideal model delta sigma weight residual False -2.59 -2.03 -0.56 2.00e-01 2.50e+01 7.88e+00 chirality pdb=" CG LEU A 399 " pdb=" CB LEU A 399 " pdb=" CD1 LEU A 399 " pdb=" CD2 LEU A 399 " both_signs ideal model delta sigma weight residual False -2.59 -2.27 -0.32 2.00e-01 2.50e+01 2.57e+00 chirality pdb=" CB ILE A 681 " pdb=" CA ILE A 681 " pdb=" CG1 ILE A 681 " pdb=" CG2 ILE A 681 " both_signs ideal model delta sigma weight residual False 2.64 2.34 0.30 2.00e-01 2.50e+01 2.28e+00 ... (remaining 2042 not shown) Planarity restraints: 1743 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A1128 " -0.021 2.00e-02 2.50e+03 3.62e-02 3.27e+01 pdb=" CG TRP A1128 " 0.085 2.00e-02 2.50e+03 pdb=" CD1 TRP A1128 " -0.067 2.00e-02 2.50e+03 pdb=" CD2 TRP A1128 " 0.009 2.00e-02 2.50e+03 pdb=" NE1 TRP A1128 " 0.012 2.00e-02 2.50e+03 pdb=" CE2 TRP A1128 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP A1128 " -0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP A1128 " 0.010 2.00e-02 2.50e+03 pdb=" CZ3 TRP A1128 " -0.023 2.00e-02 2.50e+03 pdb=" CH2 TRP A1128 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G B 97 " -0.020 2.00e-02 2.50e+03 3.05e-02 2.78e+01 pdb=" N9 G B 97 " -0.025 2.00e-02 2.50e+03 pdb=" C8 G B 97 " 0.002 2.00e-02 2.50e+03 pdb=" N7 G B 97 " 0.013 2.00e-02 2.50e+03 pdb=" C5 G B 97 " -0.001 2.00e-02 2.50e+03 pdb=" C6 G B 97 " 0.056 2.00e-02 2.50e+03 pdb=" O6 G B 97 " -0.054 2.00e-02 2.50e+03 pdb=" N1 G B 97 " -0.013 2.00e-02 2.50e+03 pdb=" C2 G B 97 " 0.041 2.00e-02 2.50e+03 pdb=" N2 G B 97 " -0.034 2.00e-02 2.50e+03 pdb=" N3 G B 97 " 0.006 2.00e-02 2.50e+03 pdb=" C4 G B 97 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C B 88 " 0.044 2.00e-02 2.50e+03 3.33e-02 2.50e+01 pdb=" N1 C B 88 " -0.072 2.00e-02 2.50e+03 pdb=" C2 C B 88 " 0.035 2.00e-02 2.50e+03 pdb=" O2 C B 88 " -0.011 2.00e-02 2.50e+03 pdb=" N3 C B 88 " -0.005 2.00e-02 2.50e+03 pdb=" C4 C B 88 " -0.028 2.00e-02 2.50e+03 pdb=" N4 C B 88 " 0.025 2.00e-02 2.50e+03 pdb=" C5 C B 88 " 0.012 2.00e-02 2.50e+03 pdb=" C6 C B 88 " -0.001 2.00e-02 2.50e+03 ... (remaining 1740 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 244 2.58 - 3.16: 9289 3.16 - 3.74: 23681 3.74 - 4.32: 32009 4.32 - 4.90: 47097 Nonbonded interactions: 112320 Sorted by model distance: nonbonded pdb=" OD2 ASP A 18 " pdb="MG MG A1203 " model vdw 2.000 2.170 nonbonded pdb=" OP1 U B 78 " pdb="MG MG B 204 " model vdw 2.002 2.170 nonbonded pdb=" OP2 DC T 14 " pdb="MG MG A1201 " model vdw 2.015 2.170 nonbonded pdb=" OP3 DT D 28 " pdb="MG MG A1203 " model vdw 2.025 2.170 nonbonded pdb=" OP2 DT D 28 " pdb="MG MG A1202 " model vdw 2.030 2.170 ... (remaining 112315 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.890 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: 0.250 Check model and map are aligned: 0.030 Set scattering table: 0.010 Process input model: 14.460 Find NCS groups from input model: 0.060 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: 0.000 Load rotamer database and sin/cos tables:6.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 23.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 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 : 0.007 0.083 12556 Z= 0.403 Angle : 0.934 12.468 17747 Z= 0.573 Chirality : 0.055 0.562 2045 Planarity : 0.008 0.081 1743 Dihedral : 19.808 174.276 5437 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.55 % Favored : 98.45 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: -0.18 (0.23), residues: 1097 helix: 0.16 (0.21), residues: 539 sheet: -0.31 (0.56), residues: 82 loop : -0.24 (0.26), residues: 476 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG A 801 TYR 0.019 0.003 TYR A 986 PHE 0.072 0.004 PHE A 363 TRP 0.085 0.003 TRP A1128 HIS 0.007 0.002 HIS A 946 Details of bonding type rmsd/Z covalent geometry : bond 0.00655 / 0.40 (12555) covalent geometry : angle 0.93445 / 0.57 (17747) hydrogen bonds : bond 0.06600 / 4.34 ( 575) hydrogen bonds : angle 4.95389 / 3.63 ( 1535) Misc. bond : bond 0.00085 / 0.05 ( 1) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 116 time to evaluate : 0.382 Fit side-chains REVERT: A 311 ASN cc_start: 0.7667 (m-40) cc_final: 0.7338 (m-40) REVERT: A 358 SER cc_start: 0.7626 (m) cc_final: 0.7420 (m) REVERT: A 720 ARG cc_start: 0.6997 (ttp-170) cc_final: 0.6494 (ttp-170) REVERT: A 723 ASP cc_start: 0.5636 (m-30) cc_final: 0.5329 (m-30) outliers start: 0 outliers final: 0 residues processed: 116 average time/residue: 0.8274 time to fit residues: 101.6387 Evaluate side-chains 90 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 90 time to evaluate : 0.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 108 optimal weight: 9.9990 chunk 49 optimal weight: 0.8980 chunk 97 optimal weight: 3.9990 chunk 113 optimal weight: 8.9990 chunk 53 optimal weight: 9.9990 chunk 5 optimal weight: 2.9990 chunk 33 optimal weight: 2.9990 chunk 123 optimal weight: 9.9990 chunk 65 optimal weight: 0.9990 chunk 62 optimal weight: 4.9990 chunk 51 optimal weight: 1.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN A1084 GLN A1113 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3913 r_free = 0.3913 target = 0.170328 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.134137 restraints weight = 11320.065| |-----------------------------------------------------------------------------| r_work (start): 0.3483 rms_B_bonded: 1.16 r_work: 0.3227 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.3115 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.3115 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8535 moved from start: 0.0859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 12556 Z= 0.191 Angle : 0.640 8.601 17747 Z= 0.344 Chirality : 0.043 0.284 2045 Planarity : 0.006 0.097 1743 Dihedral : 21.026 175.278 3348 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 7.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 1.09 % Allowed : 6.67 % Favored : 92.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.69 (0.24), residues: 1097 helix: 1.02 (0.22), residues: 543 sheet: -0.08 (0.58), residues: 82 loop : 0.04 (0.27), residues: 472 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG A 775 TYR 0.018 0.002 TYR A 986 PHE 0.022 0.002 PHE A 282 TRP 0.021 0.002 TRP A1128 HIS 0.009 0.001 HIS A 603 Details of bonding type rmsd/Z covalent geometry : bond 0.00381 / 0.19 (12555) covalent geometry : angle 0.64050 / 0.34 (17747) hydrogen bonds : bond 0.05322 / 3.39 ( 575) hydrogen bonds : angle 4.28179 / 3.14 ( 1535) Misc. bond : bond 0.00042 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 91 time to evaluate : 0.373 Fit side-chains REVERT: A 311 ASN cc_start: 0.7711 (m-40) cc_final: 0.7140 (m-40) REVERT: A 357 TYR cc_start: 0.7944 (m-80) cc_final: 0.7697 (m-80) REVERT: A 358 SER cc_start: 0.7729 (m) cc_final: 0.7487 (m) REVERT: A 548 GLU cc_start: 0.6397 (OUTLIER) cc_final: 0.5308 (mp0) REVERT: A 602 ARG cc_start: 0.7507 (mtp85) cc_final: 0.7030 (mtm-85) REVERT: A 723 ASP cc_start: 0.5896 (m-30) cc_final: 0.5602 (m-30) outliers start: 10 outliers final: 4 residues processed: 97 average time/residue: 0.7535 time to fit residues: 77.8271 Evaluate side-chains 91 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 86 time to evaluate : 0.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 706 GLN Chi-restraints excluded: chain A residue 731 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 122 optimal weight: 10.0000 chunk 108 optimal weight: 10.0000 chunk 112 optimal weight: 6.9990 chunk 43 optimal weight: 0.9990 chunk 31 optimal weight: 10.0000 chunk 34 optimal weight: 0.9980 chunk 74 optimal weight: 0.4980 chunk 52 optimal weight: 8.9990 chunk 36 optimal weight: 10.0000 chunk 82 optimal weight: 10.0000 chunk 119 optimal weight: 9.9990 overall best weight: 3.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.165549 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.126780 restraints weight = 11107.700| |-----------------------------------------------------------------------------| r_work (start): 0.3392 rms_B_bonded: 1.28 r_work: 0.3116 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2994 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2994 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8572 moved from start: 0.1132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 12556 Z= 0.272 Angle : 0.712 9.063 17747 Z= 0.378 Chirality : 0.047 0.264 2045 Planarity : 0.006 0.060 1743 Dihedral : 21.060 179.142 3348 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 1.42 % Allowed : 7.98 % Favored : 90.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.75 (0.24), residues: 1097 helix: 1.14 (0.22), residues: 543 sheet: -0.65 (0.55), residues: 82 loop : 0.10 (0.27), residues: 472 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 775 TYR 0.023 0.002 TYR A 986 PHE 0.024 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.010 0.002 HIS A 603 Details of bonding type rmsd/Z covalent geometry : bond 0.00564 / 0.27 (12555) covalent geometry : angle 0.71222 / 0.38 (17747) hydrogen bonds : bond 0.05988 / 3.87 ( 575) hydrogen bonds : angle 4.30243 / 3.15 ( 1535) Misc. bond : bond 0.00037 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 89 time to evaluate : 0.267 Fit side-chains REVERT: A 311 ASN cc_start: 0.7727 (m-40) cc_final: 0.7128 (m-40) REVERT: A 358 SER cc_start: 0.7872 (m) cc_final: 0.7647 (m) REVERT: A 548 GLU cc_start: 0.6410 (OUTLIER) cc_final: 0.5278 (mp0) REVERT: A 602 ARG cc_start: 0.7696 (mtp85) cc_final: 0.7457 (mtt-85) REVERT: A 654 ARG cc_start: 0.7649 (mtt-85) cc_final: 0.7251 (mtp-110) REVERT: A 720 ARG cc_start: 0.7153 (ttp-170) cc_final: 0.6415 (ttp-170) REVERT: A 724 ILE cc_start: 0.7303 (mm) cc_final: 0.6987 (mt) REVERT: A 747 ARG cc_start: 0.7628 (OUTLIER) cc_final: 0.7421 (mtp85) REVERT: A 1084 GLN cc_start: 0.6854 (pt0) cc_final: 0.6413 (mp10) outliers start: 13 outliers final: 4 residues processed: 98 average time/residue: 0.7760 time to fit residues: 80.7458 Evaluate side-chains 92 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 86 time to evaluate : 0.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 114 optimal weight: 7.9990 chunk 88 optimal weight: 1.9990 chunk 4 optimal weight: 5.9990 chunk 3 optimal weight: 1.9990 chunk 12 optimal weight: 0.8980 chunk 94 optimal weight: 0.9990 chunk 109 optimal weight: 4.9990 chunk 101 optimal weight: 7.9990 chunk 122 optimal weight: 10.0000 chunk 53 optimal weight: 7.9990 chunk 18 optimal weight: 4.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.167330 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.128765 restraints weight = 11072.395| |-----------------------------------------------------------------------------| r_work (start): 0.3413 rms_B_bonded: 1.29 r_work: 0.3144 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.3022 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.3022 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.1153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 12556 Z= 0.189 Angle : 0.627 9.127 17747 Z= 0.336 Chirality : 0.043 0.250 2045 Planarity : 0.005 0.051 1743 Dihedral : 20.975 174.660 3348 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 1.53 % Allowed : 8.74 % Favored : 89.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.96 (0.25), residues: 1097 helix: 1.33 (0.22), residues: 544 sheet: -0.55 (0.58), residues: 76 loop : 0.17 (0.27), residues: 477 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG A 137 TYR 0.019 0.002 TYR A 986 PHE 0.020 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.005 0.001 HIS A 603 Details of bonding type rmsd/Z covalent geometry : bond 0.00378 / 0.19 (12555) covalent geometry : angle 0.62696 / 0.34 (17747) hydrogen bonds : bond 0.05290 / 3.39 ( 575) hydrogen bonds : angle 4.14066 / 3.03 ( 1535) Misc. bond : bond 0.00034 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 89 time to evaluate : 0.303 Fit side-chains REVERT: A 311 ASN cc_start: 0.7613 (m-40) cc_final: 0.6950 (m-40) REVERT: A 358 SER cc_start: 0.7794 (m) cc_final: 0.7561 (m) REVERT: A 548 GLU cc_start: 0.6185 (OUTLIER) cc_final: 0.5112 (mp0) REVERT: A 602 ARG cc_start: 0.7622 (mtp85) cc_final: 0.7306 (mtt-85) REVERT: A 654 ARG cc_start: 0.7612 (mtt-85) cc_final: 0.7213 (mtp-110) REVERT: A 720 ARG cc_start: 0.7116 (ttp-170) cc_final: 0.6373 (ttp-170) REVERT: A 724 ILE cc_start: 0.7272 (mm) cc_final: 0.6993 (mt) REVERT: A 747 ARG cc_start: 0.7679 (OUTLIER) cc_final: 0.7384 (mtp85) REVERT: A 1084 GLN cc_start: 0.6675 (pt0) cc_final: 0.6278 (mp-120) outliers start: 14 outliers final: 3 residues processed: 99 average time/residue: 0.8037 time to fit residues: 84.4361 Evaluate side-chains 94 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 89 time to evaluate : 0.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 44 optimal weight: 6.9990 chunk 116 optimal weight: 20.0000 chunk 57 optimal weight: 10.0000 chunk 40 optimal weight: 9.9990 chunk 86 optimal weight: 7.9990 chunk 45 optimal weight: 4.9990 chunk 76 optimal weight: 0.8980 chunk 122 optimal weight: 10.0000 chunk 64 optimal weight: 8.9990 chunk 78 optimal weight: 1.9990 chunk 24 optimal weight: 4.9990 overall best weight: 3.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.165019 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.126425 restraints weight = 11159.121| |-----------------------------------------------------------------------------| r_work (start): 0.3385 rms_B_bonded: 1.36 r_work: 0.3101 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.2974 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.2974 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.1280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 12556 Z= 0.282 Angle : 0.714 9.245 17747 Z= 0.378 Chirality : 0.048 0.274 2045 Planarity : 0.006 0.053 1743 Dihedral : 21.027 175.144 3348 Min Nonbonded Distance : 1.839 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer: Outliers : 1.64 % Allowed : 8.74 % Favored : 89.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.81 (0.24), residues: 1097 helix: 1.19 (0.22), residues: 545 sheet: -0.72 (0.54), residues: 82 loop : 0.15 (0.28), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 165 TYR 0.024 0.002 TYR A 986 PHE 0.023 0.002 PHE A 282 TRP 0.014 0.002 TRP A 161 HIS 0.005 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00586 / 0.28 (12555) covalent geometry : angle 0.71397 / 0.38 (17747) hydrogen bonds : bond 0.05968 / 3.88 ( 575) hydrogen bonds : angle 4.27377 / 3.13 ( 1535) Misc. bond : bond 0.00034 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 85 time to evaluate : 0.395 Fit side-chains REVERT: A 311 ASN cc_start: 0.7683 (m-40) cc_final: 0.7039 (m-40) REVERT: A 358 SER cc_start: 0.7848 (m) cc_final: 0.7631 (m) REVERT: A 548 GLU cc_start: 0.6318 (OUTLIER) cc_final: 0.4901 (mp0) REVERT: A 602 ARG cc_start: 0.7718 (mtp85) cc_final: 0.7352 (mtt-85) REVERT: A 654 ARG cc_start: 0.7583 (mtt-85) cc_final: 0.7151 (mtp-110) REVERT: A 720 ARG cc_start: 0.7152 (ttp-170) cc_final: 0.6422 (ttp-170) REVERT: A 747 ARG cc_start: 0.7662 (OUTLIER) cc_final: 0.7384 (mtp85) REVERT: A 1084 GLN cc_start: 0.6736 (pt0) cc_final: 0.6288 (mp-120) outliers start: 15 outliers final: 6 residues processed: 97 average time/residue: 0.9124 time to fit residues: 93.6831 Evaluate side-chains 90 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 82 time to evaluate : 0.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 100 optimal weight: 7.9990 chunk 32 optimal weight: 0.1980 chunk 109 optimal weight: 5.9990 chunk 37 optimal weight: 0.9990 chunk 17 optimal weight: 2.9990 chunk 52 optimal weight: 7.9990 chunk 60 optimal weight: 8.9990 chunk 77 optimal weight: 4.9990 chunk 84 optimal weight: 3.9990 chunk 97 optimal weight: 5.9990 chunk 111 optimal weight: 5.9990 overall best weight: 2.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.166368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.127796 restraints weight = 11045.477| |-----------------------------------------------------------------------------| r_work (start): 0.3403 rms_B_bonded: 1.30 r_work: 0.3129 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3011 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8553 moved from start: 0.1279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 12556 Z= 0.216 Angle : 0.651 9.258 17747 Z= 0.346 Chirality : 0.044 0.241 2045 Planarity : 0.005 0.052 1743 Dihedral : 20.979 171.979 3348 Min Nonbonded Distance : 1.870 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 1.64 % Allowed : 9.40 % Favored : 88.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.97 (0.25), residues: 1097 helix: 1.33 (0.22), residues: 546 sheet: -0.58 (0.57), residues: 76 loop : 0.19 (0.28), residues: 475 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 165 TYR 0.020 0.002 TYR A 986 PHE 0.020 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.005 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00440 / 0.22 (12555) covalent geometry : angle 0.65060 / 0.35 (17747) hydrogen bonds : bond 0.05419 / 3.50 ( 575) hydrogen bonds : angle 4.16531 / 3.05 ( 1535) Misc. bond : bond 0.00031 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 87 time to evaluate : 0.376 Fit side-chains REVERT: A 137 ARG cc_start: 0.9161 (OUTLIER) cc_final: 0.6410 (mtt180) REVERT: A 311 ASN cc_start: 0.7656 (m-40) cc_final: 0.6945 (m-40) REVERT: A 358 SER cc_start: 0.7834 (m) cc_final: 0.7615 (m) REVERT: A 548 GLU cc_start: 0.6271 (OUTLIER) cc_final: 0.4866 (mp0) REVERT: A 602 ARG cc_start: 0.7695 (mtp85) cc_final: 0.7274 (mtt-85) REVERT: A 654 ARG cc_start: 0.7649 (mtt-85) cc_final: 0.7186 (mtp-110) REVERT: A 662 LYS cc_start: 0.7542 (OUTLIER) cc_final: 0.7237 (mtpt) REVERT: A 720 ARG cc_start: 0.7150 (ttp-170) cc_final: 0.6434 (ttp-170) REVERT: A 747 ARG cc_start: 0.7672 (OUTLIER) cc_final: 0.7347 (mtp85) REVERT: A 847 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7772 (mm-30) REVERT: A 1084 GLN cc_start: 0.6745 (pt0) cc_final: 0.6330 (mp-120) outliers start: 15 outliers final: 6 residues processed: 100 average time/residue: 0.8627 time to fit residues: 91.3988 Evaluate side-chains 95 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 85 time to evaluate : 0.393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 662 LYS Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 77 optimal weight: 6.9990 chunk 74 optimal weight: 4.9990 chunk 59 optimal weight: 9.9990 chunk 53 optimal weight: 3.9990 chunk 88 optimal weight: 6.9990 chunk 79 optimal weight: 3.9990 chunk 25 optimal weight: 10.0000 chunk 101 optimal weight: 8.9990 chunk 73 optimal weight: 2.9990 chunk 41 optimal weight: 6.9990 chunk 69 optimal weight: 3.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN A 377 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.164925 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.125499 restraints weight = 11013.476| |-----------------------------------------------------------------------------| r_work (start): 0.3373 rms_B_bonded: 1.29 r_work: 0.3117 rms_B_bonded: 2.45 restraints_weight: 0.5000 r_work: 0.2992 rms_B_bonded: 3.89 restraints_weight: 0.2500 r_work (final): 0.2992 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8559 moved from start: 0.1373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 12556 Z= 0.282 Angle : 0.713 9.328 17747 Z= 0.377 Chirality : 0.048 0.276 2045 Planarity : 0.006 0.056 1743 Dihedral : 21.022 172.615 3348 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 1.64 % Allowed : 10.16 % Favored : 88.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.82 (0.25), residues: 1097 helix: 1.19 (0.22), residues: 545 sheet: -0.78 (0.54), residues: 82 loop : 0.17 (0.28), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 165 TYR 0.024 0.002 TYR A 986 PHE 0.022 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.006 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00585 / 0.28 (12555) covalent geometry : angle 0.71252 / 0.38 (17747) hydrogen bonds : bond 0.05896 / 3.85 ( 575) hydrogen bonds : angle 4.26742 / 3.12 ( 1535) Misc. bond : bond 0.00027 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 86 time to evaluate : 0.264 Fit side-chains revert: symmetry clash REVERT: A 137 ARG cc_start: 0.9215 (OUTLIER) cc_final: 0.6488 (mtt180) REVERT: A 311 ASN cc_start: 0.7674 (m-40) cc_final: 0.6970 (m-40) REVERT: A 358 SER cc_start: 0.7809 (m) cc_final: 0.7590 (m) REVERT: A 377 ASN cc_start: 0.5898 (m-40) cc_final: 0.5611 (m110) REVERT: A 602 ARG cc_start: 0.7689 (mtp85) cc_final: 0.7287 (mtt-85) REVERT: A 662 LYS cc_start: 0.7512 (OUTLIER) cc_final: 0.7209 (mtpt) REVERT: A 720 ARG cc_start: 0.7069 (ttp-170) cc_final: 0.6352 (ttp-170) REVERT: A 747 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.7296 (mtp85) REVERT: A 847 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7739 (mm-30) REVERT: A 1084 GLN cc_start: 0.6733 (pt0) cc_final: 0.6270 (mp-120) outliers start: 15 outliers final: 9 residues processed: 99 average time/residue: 0.8984 time to fit residues: 94.2166 Evaluate side-chains 96 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 84 time to evaluate : 0.385 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 GLU Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 333 GLU Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 662 LYS Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 36 optimal weight: 7.9990 chunk 70 optimal weight: 5.9990 chunk 50 optimal weight: 10.0000 chunk 117 optimal weight: 5.9990 chunk 69 optimal weight: 4.9990 chunk 118 optimal weight: 10.0000 chunk 110 optimal weight: 6.9990 chunk 6 optimal weight: 0.8980 chunk 26 optimal weight: 4.9990 chunk 86 optimal weight: 5.9990 chunk 20 optimal weight: 0.9980 overall best weight: 3.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.165436 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.126721 restraints weight = 11000.775| |-----------------------------------------------------------------------------| r_work (start): 0.3388 rms_B_bonded: 1.28 r_work: 0.3116 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work: 0.2994 rms_B_bonded: 4.02 restraints_weight: 0.2500 r_work (final): 0.2994 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8569 moved from start: 0.1405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 12556 Z= 0.257 Angle : 0.687 9.377 17747 Z= 0.364 Chirality : 0.046 0.265 2045 Planarity : 0.006 0.055 1743 Dihedral : 21.021 170.400 3348 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 1.64 % Allowed : 10.49 % Favored : 87.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.86 (0.25), residues: 1097 helix: 1.20 (0.22), residues: 547 sheet: -0.62 (0.56), residues: 76 loop : 0.18 (0.28), residues: 474 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 659 TYR 0.021 0.002 TYR A 986 PHE 0.021 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.005 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00531 / 0.26 (12555) covalent geometry : angle 0.68698 / 0.36 (17747) hydrogen bonds : bond 0.05641 / 3.68 ( 575) hydrogen bonds : angle 4.23574 / 3.10 ( 1535) Misc. bond : bond 0.00036 / 0.02 ( 1) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 85 time to evaluate : 0.434 Fit side-chains revert: symmetry clash REVERT: A 137 ARG cc_start: 0.9190 (OUTLIER) cc_final: 0.6448 (mtt180) REVERT: A 311 ASN cc_start: 0.7658 (m-40) cc_final: 0.6936 (m-40) REVERT: A 358 SER cc_start: 0.7863 (m) cc_final: 0.7659 (m) REVERT: A 602 ARG cc_start: 0.7729 (mtp85) cc_final: 0.7287 (mtt-85) REVERT: A 662 LYS cc_start: 0.7542 (OUTLIER) cc_final: 0.7240 (mtpt) REVERT: A 720 ARG cc_start: 0.7184 (ttp-170) cc_final: 0.6454 (ttp-170) REVERT: A 747 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.7139 (mtp85) REVERT: A 1084 GLN cc_start: 0.6756 (pt0) cc_final: 0.6329 (mp10) outliers start: 15 outliers final: 8 residues processed: 98 average time/residue: 0.8471 time to fit residues: 88.4247 Evaluate side-chains 96 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 85 time to evaluate : 0.358 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 GLU Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 333 GLU Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 662 LYS Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 32 optimal weight: 10.0000 chunk 98 optimal weight: 3.9990 chunk 29 optimal weight: 4.9990 chunk 78 optimal weight: 10.0000 chunk 74 optimal weight: 0.0050 chunk 21 optimal weight: 1.9990 chunk 95 optimal weight: 2.9990 chunk 50 optimal weight: 9.9990 chunk 115 optimal weight: 6.9990 chunk 111 optimal weight: 6.9990 chunk 52 optimal weight: 6.9990 overall best weight: 2.8002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 377 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.166196 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.127354 restraints weight = 10989.121| |-----------------------------------------------------------------------------| r_work (start): 0.3396 rms_B_bonded: 1.28 r_work: 0.3127 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.3002 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.3002 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8559 moved from start: 0.1398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 12556 Z= 0.220 Angle : 0.659 9.385 17747 Z= 0.350 Chirality : 0.044 0.241 2045 Planarity : 0.005 0.052 1743 Dihedral : 20.994 168.750 3348 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 8.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Rotamer: Outliers : 1.31 % Allowed : 11.15 % Favored : 87.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 0.96 (0.25), residues: 1097 helix: 1.29 (0.22), residues: 547 sheet: -0.59 (0.57), residues: 76 loop : 0.22 (0.28), residues: 474 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 659 TYR 0.020 0.002 TYR A 986 PHE 0.020 0.002 PHE A 282 TRP 0.013 0.002 TRP A 161 HIS 0.005 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00449 / 0.22 (12555) covalent geometry : angle 0.65877 / 0.35 (17747) hydrogen bonds : bond 0.05394 / 3.52 ( 575) hydrogen bonds : angle 4.18108 / 3.06 ( 1535) Misc. bond : bond 0.00041 / 0.03 ( 1) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 84 time to evaluate : 0.401 Fit side-chains REVERT: A 137 ARG cc_start: 0.9172 (OUTLIER) cc_final: 0.6464 (mtt180) REVERT: A 217 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7714 (mp0) REVERT: A 311 ASN cc_start: 0.7627 (m-40) cc_final: 0.6934 (m-40) REVERT: A 358 SER cc_start: 0.7790 (m) cc_final: 0.7579 (m) REVERT: A 548 GLU cc_start: 0.6365 (OUTLIER) cc_final: 0.4945 (mp0) REVERT: A 602 ARG cc_start: 0.7701 (mtp85) cc_final: 0.7261 (mtt-85) REVERT: A 662 LYS cc_start: 0.7533 (OUTLIER) cc_final: 0.7232 (mtpt) REVERT: A 747 ARG cc_start: 0.7619 (OUTLIER) cc_final: 0.7133 (mtp85) REVERT: A 1084 GLN cc_start: 0.6762 (pt0) cc_final: 0.6309 (mp10) outliers start: 12 outliers final: 7 residues processed: 95 average time/residue: 0.7396 time to fit residues: 74.8329 Evaluate side-chains 94 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 83 time to evaluate : 0.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 333 GLU Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 482 GLU Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 655 ASP Chi-restraints excluded: chain A residue 662 LYS Chi-restraints excluded: chain A residue 672 THR Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 106 optimal weight: 0.8980 chunk 32 optimal weight: 8.9990 chunk 45 optimal weight: 5.9990 chunk 48 optimal weight: 2.9990 chunk 80 optimal weight: 0.9990 chunk 5 optimal weight: 0.5980 chunk 26 optimal weight: 5.9990 chunk 43 optimal weight: 0.4980 chunk 94 optimal weight: 1.9990 chunk 92 optimal weight: 0.9990 chunk 28 optimal weight: 2.9990 overall best weight: 0.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 377 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.170614 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.131778 restraints weight = 11168.155| |-----------------------------------------------------------------------------| r_work (start): 0.3452 rms_B_bonded: 1.34 r_work: 0.3187 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3068 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.3068 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8486 moved from start: 0.1457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 12556 Z= 0.135 Angle : 0.573 8.939 17747 Z= 0.306 Chirality : 0.040 0.232 2045 Planarity : 0.004 0.052 1743 Dihedral : 20.849 164.236 3348 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Rotamer: Outliers : 0.87 % Allowed : 12.24 % Favored : 86.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 1.26 (0.25), residues: 1097 helix: 1.59 (0.22), residues: 546 sheet: -0.54 (0.57), residues: 76 loop : 0.32 (0.28), residues: 475 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 659 TYR 0.014 0.002 TYR A 986 PHE 0.014 0.001 PHE A 282 TRP 0.013 0.001 TRP A 161 HIS 0.004 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00257 / 0.13 (12555) covalent geometry : angle 0.57261 / 0.31 (17747) hydrogen bonds : bond 0.04492 / 2.88 ( 575) hydrogen bonds : angle 3.94296 / 2.89 ( 1535) Misc. bond : bond 0.00054 / 0.03 ( 1) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2194 Ramachandran restraints generated. 1097 Oldfield, 0 Emsley, 1097 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 90 time to evaluate : 0.397 Fit side-chains revert: symmetry clash REVERT: A 137 ARG cc_start: 0.9089 (OUTLIER) cc_final: 0.6319 (mtt180) REVERT: A 217 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7605 (mp0) REVERT: A 311 ASN cc_start: 0.7646 (m-40) cc_final: 0.6995 (m-40) REVERT: A 358 SER cc_start: 0.7756 (m) cc_final: 0.7555 (m) REVERT: A 377 ASN cc_start: 0.6004 (m-40) cc_final: 0.5628 (m110) REVERT: A 602 ARG cc_start: 0.7637 (mtp85) cc_final: 0.7263 (mtt-85) REVERT: A 654 ARG cc_start: 0.7639 (mtt-85) cc_final: 0.7015 (mtp-110) REVERT: A 662 LYS cc_start: 0.7547 (OUTLIER) cc_final: 0.7232 (mtpt) REVERT: A 747 ARG cc_start: 0.7564 (OUTLIER) cc_final: 0.6998 (mtp85) REVERT: A 880 ARG cc_start: 0.6735 (ptt90) cc_final: 0.6509 (ptt90) REVERT: A 1084 GLN cc_start: 0.6608 (pt0) cc_final: 0.6133 (mp-120) outliers start: 8 outliers final: 3 residues processed: 97 average time/residue: 0.8453 time to fit residues: 87.4267 Evaluate side-chains 91 residues out of total 915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 85 time to evaluate : 0.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 137 ARG Chi-restraints excluded: chain A residue 324 SER Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 548 GLU Chi-restraints excluded: chain A residue 662 LYS Chi-restraints excluded: chain A residue 747 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 124 random chunks: chunk 12 optimal weight: 10.0000 chunk 15 optimal weight: 6.9990 chunk 48 optimal weight: 6.9990 chunk 84 optimal weight: 0.0970 chunk 66 optimal weight: 6.9990 chunk 91 optimal weight: 9.9990 chunk 101 optimal weight: 6.9990 chunk 63 optimal weight: 0.0030 chunk 3 optimal weight: 10.0000 chunk 82 optimal weight: 9.9990 chunk 27 optimal weight: 7.9990 overall best weight: 4.2194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 201 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.165200 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.126532 restraints weight = 10923.670| |-----------------------------------------------------------------------------| r_work (start): 0.3388 rms_B_bonded: 1.29 r_work: 0.3113 rms_B_bonded: 2.54 restraints_weight: 0.5000 r_work: 0.2987 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2987 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8577 moved from start: 0.1443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 12556 Z= 0.292 Angle : 0.716 9.227 17747 Z= 0.377 Chirality : 0.048 0.275 2045 Planarity : 0.006 0.056 1743 Dihedral : 20.993 168.462 3348 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.37 % Favored : 97.63 % Rotamer: Outliers : 0.77 % Allowed : 12.35 % Favored : 86.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.84 % Cis-general : 0.10 % 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 are not related in a simple way. whole: 1.00 (0.25), residues: 1097 helix: 1.30 (0.22), residues: 547 sheet: -0.47 (0.56), residues: 76 loop : 0.25 (0.28), residues: 474 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 165 TYR 0.025 0.003 TYR A 986 PHE 0.022 0.003 PHE A 282 TRP 0.017 0.003 TRP A1128 HIS 0.006 0.001 HIS A 749 Details of bonding type rmsd/Z covalent geometry : bond 0.00608 / 0.29 (12555) covalent geometry : angle 0.71551 / 0.38 (17747) hydrogen bonds : bond 0.05790 / 3.83 ( 575) hydrogen bonds : angle 4.21954 / 3.09 ( 1535) Misc. bond : bond 0.00034 / 0.02 ( 1) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4622.19 seconds wall clock time: 79 minutes 26.09 seconds (4766.09 seconds total)