Starting phenix.real_space_refine on Thu Mar 13 17:23:19 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.cif Found real_map, /net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.61 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.map" model { file = "/net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8wvu_37869/03_2025/8wvu_37869.cif" } resolution = 3.61 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.024 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 2063 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 50 5.16 5 C 4783 2.51 5 N 1238 2.21 5 O 1356 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 7427 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 5714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 733, 5714 Classifications: {'peptide': 733} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 37, 'TRANS': 695} Chain breaks: 3 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 771 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 7, 'TRANS': 94} Chain breaks: 1 Chain: "C" Number of atoms: 942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 942 Classifications: {'peptide': 137} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 126} Chain breaks: 1 Unresolved non-hydrogen bonds: 134 Unresolved non-hydrogen angles: 165 Unresolved non-hydrogen dihedrals: 126 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 2, 'PHE:plan': 3, 'GLU:plan': 4, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 93 Time building chain proxies: 4.61, per 1000 atoms: 0.62 Number of scatterers: 7427 At special positions: 0 Unit cell: (75.65, 85.85, 160.65, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 50 16.00 O 1356 8.00 N 1238 7.00 C 4783 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=15, symmetry=0 Simple disulfide: pdb=" SG CYS A 29 " - pdb=" SG CYS A 35 " distance=2.12 Simple disulfide: pdb=" SG CYS A 33 " - pdb=" SG CYS A 43 " distance=2.07 Simple disulfide: pdb=" SG CYS A 339 " - pdb=" SG CYS A 364 " distance=2.02 Simple disulfide: pdb=" SG CYS A 470 " - pdb=" SG CYS A 522 " distance=1.67 Simple disulfide: pdb=" SG CYS A 471 " - pdb=" SG CYS A 532 " distance=2.21 Simple disulfide: pdb=" SG CYS A 618 " - pdb=" SG CYS A 693 " distance=2.14 Simple disulfide: pdb=" SG CYS B 40 " - pdb=" SG CYS B 47 " distance=2.30 Simple disulfide: pdb=" SG CYS B 44 " - pdb=" SG CYS B 53 " distance=1.94 Simple disulfide: pdb=" SG CYS B 56 " - pdb=" SG CYS B 75 " distance=2.03 Simple disulfide: pdb=" SG CYS B 79 " - pdb=" SG CYS B 94 " distance=1.91 Simple disulfide: pdb=" SG CYS B 97 " - pdb=" SG CYS B 105 " distance=2.10 Simple disulfide: pdb=" SG CYS B 102 " - pdb=" SG CYS B 111 " distance=1.88 Simple disulfide: pdb=" SG CYS B 114 " - pdb=" SG CYS B 125 " distance=2.12 Simple disulfide: pdb=" SG CYS B 129 " - pdb=" SG CYS B 142 " distance=2.05 Simple disulfide: pdb=" SG CYS C 91 " - pdb=" SG CYS C 119 " distance=2.38 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.94 Conformation dependent library (CDL) restraints added in 1.1 seconds 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1834 Finding SS restraints... Secondary structure from input PDB file: 21 helices and 12 sheets defined 29.2% alpha, 7.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.84 Creating SS restraints... Processing helix chain 'A' and resid 123 through 128 removed outlier: 4.264A pdb=" N GLY A 127 " --> pdb=" O ALA A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 169 through 174 Processing helix chain 'A' and resid 242 through 247 removed outlier: 3.836A pdb=" N LYS A 245 " --> pdb=" O GLN A 242 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA A 246 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU A 247 " --> pdb=" O ILE A 244 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 242 through 247' Processing helix chain 'A' and resid 337 through 342 removed outlier: 4.272A pdb=" N GLN A 342 " --> pdb=" O LEU A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 466 through 472 removed outlier: 3.559A pdb=" N GLN A 469 " --> pdb=" O TYR A 466 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N CYS A 471 " --> pdb=" O TYR A 468 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA A 472 " --> pdb=" O GLN A 469 " (cutoff:3.500A) Processing helix chain 'A' and resid 538 through 564 removed outlier: 3.946A pdb=" N ARG A 542 " --> pdb=" O SER A 538 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU A 543 " --> pdb=" O TRP A 539 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N PHE A 554 " --> pdb=" O LEU A 550 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU A 557 " --> pdb=" O LEU A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 575 through 601 removed outlier: 3.589A pdb=" N SER A 601 " --> pdb=" O LEU A 597 " (cutoff:3.500A) Processing helix chain 'A' and resid 608 through 614 Processing helix chain 'A' and resid 617 through 646 Processing helix chain 'A' and resid 661 through 683 removed outlier: 3.608A pdb=" N LEU A 671 " --> pdb=" O LEU A 667 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA A 673 " --> pdb=" O ALA A 669 " (cutoff:3.500A) Proline residue: A 680 - end of helix Processing helix chain 'A' and resid 703 through 731 removed outlier: 4.175A pdb=" N THR A 707 " --> pdb=" O SER A 703 " (cutoff:3.500A) Processing helix chain 'A' and resid 741 through 759 removed outlier: 4.366A pdb=" N MET A 745 " --> pdb=" O SER A 741 " (cutoff:3.500A) Processing helix chain 'A' and resid 760 through 768 removed outlier: 3.618A pdb=" N PHE A 768 " --> pdb=" O ALA A 764 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 773 removed outlier: 3.673A pdb=" N ILE A 772 " --> pdb=" O PHE A 768 " (cutoff:3.500A) Processing helix chain 'A' and resid 778 through 790 removed outlier: 3.581A pdb=" N MET A 782 " --> pdb=" O SER A 778 " (cutoff:3.500A) Processing helix chain 'A' and resid 791 through 804 removed outlier: 3.726A pdb=" N CYS A 795 " --> pdb=" O PRO A 791 " (cutoff:3.500A) Proline residue: A 798 - end of helix removed outlier: 3.665A pdb=" N TYR A 801 " --> pdb=" O ASN A 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 805 through 818 removed outlier: 3.719A pdb=" N LYS A 809 " --> pdb=" O ASN A 805 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TRP A 812 " --> pdb=" O PHE A 808 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N LYS A 813 " --> pdb=" O LYS A 809 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LEU A 814 " --> pdb=" O GLU A 810 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU A 815 " --> pdb=" O ASP A 811 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ARG A 817 " --> pdb=" O LYS A 813 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 90 removed outlier: 3.519A pdb=" N LEU C 90 " --> pdb=" O PRO C 87 " (cutoff:3.500A) Processing helix chain 'C' and resid 121 through 132 removed outlier: 3.779A pdb=" N GLU C 131 " --> pdb=" O ARG C 127 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG C 132 " --> pdb=" O MET C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 150 removed outlier: 3.658A pdb=" N ALA C 148 " --> pdb=" O ASP C 144 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 178 Processing sheet with id=AA1, first strand: chain 'A' and resid 40 through 42 removed outlier: 6.855A pdb=" N VAL A 41 " --> pdb=" O ASP A 63 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN A 87 " --> pdb=" O LEU A 62 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 71 through 72 Processing sheet with id=AA3, first strand: chain 'A' and resid 157 through 159 removed outlier: 7.232A pdb=" N LEU A 158 " --> pdb=" O THR A 183 " (cutoff:3.500A) removed outlier: 7.140A pdb=" N LEU A 182 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY A 254 " --> pdb=" O LEU A 230 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 191 through 192 removed outlier: 4.211A pdb=" N ILE A 192 " --> pdb=" O SER A 215 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 262 through 263 Processing sheet with id=AA6, first strand: chain 'A' and resid 302 through 303 removed outlier: 3.841A pdb=" N LEU A 324 " --> pdb=" O THR A 347 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N LEU A 348 " --> pdb=" O SER A 371 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N LEU A 394 " --> pdb=" O ASP A 419 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LEU A 439 " --> pdb=" O SER A 463 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 44 through 46 removed outlier: 6.624A pdb=" N LYS B 55 " --> pdb=" O GLU B 45 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 64 through 66 Processing sheet with id=AA9, first strand: chain 'B' and resid 83 through 84 Processing sheet with id=AB1, first strand: chain 'B' and resid 102 through 104 removed outlier: 6.879A pdb=" N LYS B 113 " --> pdb=" O GLU B 103 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 119 through 121 Processing sheet with id=AB3, first strand: chain 'C' and resid 81 through 84 removed outlier: 7.169A pdb=" N PHE C 103 " --> pdb=" O SER C 135 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N VAL C 137 " --> pdb=" O PHE C 103 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N SER C 105 " --> pdb=" O VAL C 137 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N PHE C 139 " --> pdb=" O SER C 105 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N VAL C 107 " --> pdb=" O PHE C 139 " (cutoff:3.500A) removed outlier: 9.470A pdb=" N VAL C 162 " --> pdb=" O SER C 135 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N VAL C 137 " --> pdb=" O VAL C 162 " (cutoff:3.500A) 198 hydrogen bonds defined for protein. 573 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.95 Time building geometry restraints manager: 2.06 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1298 1.31 - 1.44: 1844 1.44 - 1.56: 4386 1.56 - 1.69: 0 1.69 - 1.82: 63 Bond restraints: 7591 Sorted by residual: bond pdb=" C ARG C 117 " pdb=" N PRO C 118 " ideal model delta sigma weight residual 1.330 1.534 -0.204 1.22e-02 6.72e+03 2.79e+02 bond pdb=" C ALA B 86 " pdb=" N ARG B 87 " ideal model delta sigma weight residual 1.330 1.543 -0.213 1.31e-02 5.83e+03 2.65e+02 bond pdb=" C PRO C 112 " pdb=" N ARG C 113 " ideal model delta sigma weight residual 1.334 1.540 -0.205 1.33e-02 5.65e+03 2.39e+02 bond pdb=" C LEU A 694 " pdb=" N PRO A 695 " ideal model delta sigma weight residual 1.336 1.486 -0.151 1.25e-02 6.40e+03 1.45e+02 bond pdb=" C HIS C 86 " pdb=" N PRO C 87 " ideal model delta sigma weight residual 1.335 1.495 -0.160 1.36e-02 5.41e+03 1.38e+02 ... (remaining 7586 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.03: 10207 5.03 - 10.07: 94 10.07 - 15.10: 15 15.10 - 20.13: 0 20.13 - 25.16: 4 Bond angle restraints: 10320 Sorted by residual: angle pdb=" C ILE C 51 " pdb=" N PRO C 52 " pdb=" CA PRO C 52 " ideal model delta sigma weight residual 119.92 145.08 -25.16 1.07e+00 8.73e-01 5.53e+02 angle pdb=" O ILE C 51 " pdb=" C ILE C 51 " pdb=" N PRO C 52 " ideal model delta sigma weight residual 121.10 96.64 24.46 1.14e+00 7.69e-01 4.60e+02 angle pdb=" CA ILE C 51 " pdb=" C ILE C 51 " pdb=" N PRO C 52 " ideal model delta sigma weight residual 118.88 142.68 -23.80 1.54e+00 4.22e-01 2.39e+02 angle pdb=" O LYS C 81 " pdb=" C LYS C 81 " pdb=" N LEU C 82 " ideal model delta sigma weight residual 122.96 110.40 12.56 1.13e+00 7.83e-01 1.23e+02 angle pdb=" O GLY C 80 " pdb=" C GLY C 80 " pdb=" N LYS C 81 " ideal model delta sigma weight residual 123.55 111.31 12.24 1.19e+00 7.06e-01 1.06e+02 ... (remaining 10315 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.34: 4313 12.34 - 24.69: 203 24.69 - 37.03: 52 37.03 - 49.37: 15 49.37 - 61.71: 10 Dihedral angle restraints: 4593 sinusoidal: 1779 harmonic: 2814 Sorted by residual: dihedral pdb=" C ARG A 460 " pdb=" N ARG A 460 " pdb=" CA ARG A 460 " pdb=" CB ARG A 460 " ideal model delta harmonic sigma weight residual -122.60 -134.88 12.28 0 2.50e+00 1.60e-01 2.41e+01 dihedral pdb=" N SER A 461 " pdb=" C SER A 461 " pdb=" CA SER A 461 " pdb=" CB SER A 461 " ideal model delta harmonic sigma weight residual 122.80 111.76 11.04 0 2.50e+00 1.60e-01 1.95e+01 dihedral pdb=" C THR C 58 " pdb=" N THR C 58 " pdb=" CA THR C 58 " pdb=" CB THR C 58 " ideal model delta harmonic sigma weight residual -122.00 -111.39 -10.61 0 2.50e+00 1.60e-01 1.80e+01 ... (remaining 4590 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.073: 1028 0.073 - 0.146: 146 0.146 - 0.219: 35 0.219 - 0.292: 3 0.292 - 0.365: 4 Chirality restraints: 1216 Sorted by residual: chirality pdb=" CA LEU C 163 " pdb=" N LEU C 163 " pdb=" C LEU C 163 " pdb=" CB LEU C 163 " both_signs ideal model delta sigma weight residual False 2.51 2.88 -0.36 2.00e-01 2.50e+01 3.32e+00 chirality pdb=" CA ARG A 460 " pdb=" N ARG A 460 " pdb=" C ARG A 460 " pdb=" CB ARG A 460 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.08e+00 chirality pdb=" CA THR C 58 " pdb=" N THR C 58 " pdb=" C THR C 58 " pdb=" CB THR C 58 " both_signs ideal model delta sigma weight residual False 2.53 2.84 -0.31 2.00e-01 2.50e+01 2.47e+00 ... (remaining 1213 not shown) Planarity restraints: 1315 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL C 184 " 0.024 2.00e-02 2.50e+03 4.85e-02 2.35e+01 pdb=" C VAL C 184 " -0.084 2.00e-02 2.50e+03 pdb=" O VAL C 184 " 0.032 2.00e-02 2.50e+03 pdb=" N ARG C 185 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL C 50 " -0.023 2.00e-02 2.50e+03 4.44e-02 1.97e+01 pdb=" C VAL C 50 " 0.077 2.00e-02 2.50e+03 pdb=" O VAL C 50 " -0.029 2.00e-02 2.50e+03 pdb=" N ILE C 51 " -0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY C 80 " -0.022 2.00e-02 2.50e+03 3.96e-02 1.57e+01 pdb=" C GLY C 80 " 0.069 2.00e-02 2.50e+03 pdb=" O GLY C 80 " -0.024 2.00e-02 2.50e+03 pdb=" N LYS C 81 " -0.023 2.00e-02 2.50e+03 ... (remaining 1312 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 74 2.57 - 3.15: 6112 3.15 - 3.74: 10735 3.74 - 4.32: 14342 4.32 - 4.90: 23687 Nonbonded interactions: 54950 Sorted by model distance: nonbonded pdb=" ND2 ASN B 51 " pdb=" CD PRO C 87 " model vdw 1.989 3.520 nonbonded pdb=" NH2 ARG B 66 " pdb=" CD1 LEU C 99 " model vdw 2.019 3.540 nonbonded pdb=" O VAL C 50 " pdb=" O GLY C 59 " model vdw 2.132 3.040 nonbonded pdb=" ND1 HIS B 108 " pdb=" OD1 ASN B 109 " model vdw 2.153 3.120 nonbonded pdb=" OH TYR A 468 " pdb=" OE2 GLU A 613 " model vdw 2.193 3.040 ... (remaining 54945 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.990 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.050 Construct map_model_manager: 0.010 Extract box with map and model: 0.260 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 19.900 Find NCS groups from input model: 0.070 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:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6076 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 : 0.012 0.213 7591 Z= 0.767 Angle : 1.320 25.163 10320 Z= 0.958 Chirality : 0.059 0.365 1216 Planarity : 0.006 0.063 1315 Dihedral : 8.443 61.713 2714 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 17.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 2.68 % Allowed : 5.11 % Favored : 92.21 % Cbeta Deviations : 0.33 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.28), residues: 956 helix: 0.71 (0.36), residues: 238 sheet: -2.09 (0.50), residues: 134 loop : -1.17 (0.26), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 812 HIS 0.002 0.000 HIS C 86 PHE 0.007 0.001 PHE C 139 TYR 0.008 0.001 TYR A 687 ARG 0.001 0.000 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 290 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 268 time to evaluate : 0.891 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 96 ILE cc_start: 0.8460 (mt) cc_final: 0.8217 (mt) REVERT: A 178 THR cc_start: 0.7354 (p) cc_final: 0.6865 (p) REVERT: A 228 GLU cc_start: 0.6483 (mt-10) cc_final: 0.6275 (mt-10) REVERT: A 265 ASP cc_start: 0.6958 (m-30) cc_final: 0.6516 (m-30) REVERT: A 309 VAL cc_start: 0.7898 (t) cc_final: 0.7639 (p) REVERT: A 373 GLN cc_start: 0.7545 (mt0) cc_final: 0.7005 (mt0) REVERT: A 379 GLN cc_start: 0.7974 (pt0) cc_final: 0.7638 (pm20) REVERT: A 402 HIS cc_start: 0.6791 (t70) cc_final: 0.6458 (t70) REVERT: A 582 VAL cc_start: 0.7540 (t) cc_final: 0.7327 (p) REVERT: A 587 MET cc_start: 0.7613 (tpp) cc_final: 0.7342 (tpp) REVERT: A 589 ILE cc_start: 0.7470 (mm) cc_final: 0.7175 (tt) REVERT: A 667 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7638 (tp) REVERT: A 799 VAL cc_start: 0.8431 (m) cc_final: 0.8223 (p) REVERT: B 113 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7551 (tmtm) REVERT: C 163 LEU cc_start: 0.7639 (mt) cc_final: 0.7406 (mt) outliers start: 22 outliers final: 5 residues processed: 281 average time/residue: 0.2000 time to fit residues: 75.8893 Evaluate side-chains 237 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 230 time to evaluate : 0.818 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 138 LEU Chi-restraints excluded: chain C residue 167 ASN Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 176 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 81 optimal weight: 0.7980 chunk 72 optimal weight: 0.7980 chunk 40 optimal weight: 2.9990 chunk 24 optimal weight: 1.9990 chunk 49 optimal weight: 0.7980 chunk 38 optimal weight: 2.9990 chunk 75 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 45 optimal weight: 2.9990 chunk 56 optimal weight: 0.8980 chunk 87 optimal weight: 3.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 113 GLN A 140 HIS A 154 GLN A 210 ASN A 218 GLN A 282 ASN A 310 GLN A 320 HIS A 354 ASN A 375 ASN A 417 ASN ** A 517 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 740 ASN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 67 ASN B 71 GLN C 62 ASN C 167 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.143482 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.118564 restraints weight = 11805.070| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.122323 restraints weight = 6074.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.124894 restraints weight = 3776.267| |-----------------------------------------------------------------------------| r_work (final): 0.3579 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7162 moved from start: 0.3103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 7591 Z= 0.294 Angle : 0.693 7.247 10320 Z= 0.348 Chirality : 0.047 0.157 1216 Planarity : 0.004 0.043 1315 Dihedral : 5.433 43.993 1027 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.49 % Favored : 93.51 % Rotamer: Outliers : 3.04 % Allowed : 13.63 % Favored : 83.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.17 (0.27), residues: 956 helix: 1.05 (0.35), residues: 234 sheet: -2.17 (0.47), residues: 127 loop : -1.24 (0.25), residues: 595 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 159 HIS 0.012 0.001 HIS C 86 PHE 0.021 0.002 PHE A 768 TYR 0.015 0.002 TYR B 83 ARG 0.006 0.001 ARG A 39 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 235 time to evaluate : 0.730 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 GLN cc_start: 0.8096 (tm-30) cc_final: 0.7830 (tm-30) REVERT: A 85 GLU cc_start: 0.6348 (tt0) cc_final: 0.6130 (tt0) REVERT: A 113 GLN cc_start: 0.7463 (tt0) cc_final: 0.7237 (tt0) REVERT: A 178 THR cc_start: 0.8079 (p) cc_final: 0.7817 (p) REVERT: A 308 MET cc_start: 0.7335 (mpp) cc_final: 0.7103 (mpp) REVERT: A 309 VAL cc_start: 0.8519 (t) cc_final: 0.8267 (p) REVERT: A 468 TYR cc_start: 0.8355 (m-80) cc_final: 0.8144 (m-80) REVERT: A 547 PHE cc_start: 0.7269 (t80) cc_final: 0.7065 (t80) REVERT: A 587 MET cc_start: 0.7837 (tpp) cc_final: 0.7314 (tpp) REVERT: A 595 THR cc_start: 0.7587 (t) cc_final: 0.6200 (p) REVERT: A 598 ASP cc_start: 0.8060 (t70) cc_final: 0.7859 (t0) REVERT: A 613 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6681 (mt-10) REVERT: A 630 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6591 (mm-30) REVERT: A 667 LEU cc_start: 0.8155 (OUTLIER) cc_final: 0.7787 (tp) REVERT: A 682 PHE cc_start: 0.7145 (t80) cc_final: 0.6906 (t80) REVERT: A 745 MET cc_start: 0.6315 (tpp) cc_final: 0.6051 (tpp) REVERT: B 113 LYS cc_start: 0.7496 (OUTLIER) cc_final: 0.7231 (tmtm) outliers start: 25 outliers final: 12 residues processed: 250 average time/residue: 0.1754 time to fit residues: 59.5807 Evaluate side-chains 244 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 230 time to evaluate : 0.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 740 ASN Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 97 ASP Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 176 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 86 optimal weight: 1.9990 chunk 92 optimal weight: 4.9990 chunk 69 optimal weight: 0.5980 chunk 90 optimal weight: 2.9990 chunk 1 optimal weight: 5.9990 chunk 34 optimal weight: 1.9990 chunk 50 optimal weight: 0.0970 chunk 54 optimal weight: 0.7980 chunk 2 optimal weight: 0.8980 chunk 83 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3855 r_free = 0.3855 target = 0.146853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.121427 restraints weight = 11958.545| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3561 r_free = 0.3561 target = 0.125301 restraints weight = 6069.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.127957 restraints weight = 3737.071| |-----------------------------------------------------------------------------| r_work (final): 0.3552 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7176 moved from start: 0.3693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 7591 Z= 0.246 Angle : 0.616 5.691 10320 Z= 0.311 Chirality : 0.045 0.149 1216 Planarity : 0.004 0.052 1315 Dihedral : 4.944 43.099 1023 Min Nonbonded Distance : 2.574 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.38 % Favored : 93.62 % Rotamer: Outliers : 2.92 % Allowed : 17.52 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.27), residues: 956 helix: 1.22 (0.35), residues: 234 sheet: -1.99 (0.43), residues: 149 loop : -1.21 (0.25), residues: 573 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 159 HIS 0.007 0.001 HIS C 86 PHE 0.018 0.002 PHE A 768 TYR 0.012 0.001 TYR B 83 ARG 0.008 0.001 ARG A 542 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 233 time to evaluate : 0.847 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 113 GLN cc_start: 0.7470 (tt0) cc_final: 0.7211 (tt0) REVERT: A 178 THR cc_start: 0.8037 (p) cc_final: 0.7777 (p) REVERT: A 308 MET cc_start: 0.7326 (tpp) cc_final: 0.7076 (mpp) REVERT: A 309 VAL cc_start: 0.8515 (t) cc_final: 0.8297 (p) REVERT: A 376 GLN cc_start: 0.7905 (mt0) cc_final: 0.7284 (mt0) REVERT: A 468 TYR cc_start: 0.8395 (m-80) cc_final: 0.8107 (m-80) REVERT: A 532 CYS cc_start: 0.5491 (m) cc_final: 0.5258 (m) REVERT: A 587 MET cc_start: 0.7820 (tpp) cc_final: 0.7202 (tpp) REVERT: A 595 THR cc_start: 0.7634 (t) cc_final: 0.6257 (p) REVERT: A 613 GLU cc_start: 0.7232 (mt-10) cc_final: 0.6682 (mt-10) REVERT: A 629 SER cc_start: 0.7681 (t) cc_final: 0.7465 (p) REVERT: A 667 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7677 (tp) REVERT: A 706 PHE cc_start: 0.7662 (t80) cc_final: 0.7098 (t80) REVERT: A 745 MET cc_start: 0.6167 (tpp) cc_final: 0.5921 (tpp) REVERT: B 109 ASN cc_start: 0.7584 (m-40) cc_final: 0.7293 (m-40) REVERT: B 113 LYS cc_start: 0.7551 (OUTLIER) cc_final: 0.7251 (tmtm) outliers start: 24 outliers final: 15 residues processed: 242 average time/residue: 0.1753 time to fit residues: 57.8456 Evaluate side-chains 246 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 229 time to evaluate : 0.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 113 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 93 optimal weight: 10.0000 chunk 94 optimal weight: 4.9990 chunk 92 optimal weight: 0.6980 chunk 49 optimal weight: 1.9990 chunk 17 optimal weight: 2.9990 chunk 5 optimal weight: 0.9980 chunk 79 optimal weight: 0.9980 chunk 72 optimal weight: 0.6980 chunk 77 optimal weight: 0.7980 chunk 69 optimal weight: 0.9990 chunk 44 optimal weight: 0.6980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 282 ASN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3851 r_free = 0.3851 target = 0.146883 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.121244 restraints weight = 11941.087| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.125183 restraints weight = 6117.280| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3595 r_free = 0.3595 target = 0.127814 restraints weight = 3774.901| |-----------------------------------------------------------------------------| r_work (final): 0.3562 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7182 moved from start: 0.4103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 7591 Z= 0.224 Angle : 0.594 5.811 10320 Z= 0.300 Chirality : 0.044 0.145 1216 Planarity : 0.004 0.050 1315 Dihedral : 4.768 43.325 1020 Min Nonbonded Distance : 2.597 Molprobity Statistics. All-atom Clashscore : 7.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer: Outliers : 4.14 % Allowed : 17.52 % Favored : 78.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.27), residues: 956 helix: 1.27 (0.35), residues: 235 sheet: -1.97 (0.43), residues: 149 loop : -1.27 (0.25), residues: 572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 159 HIS 0.007 0.001 HIS A 97 PHE 0.019 0.001 PHE A 768 TYR 0.011 0.001 TYR B 119 ARG 0.007 0.001 ARG A 40 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 229 time to evaluate : 0.835 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 GLN cc_start: 0.8009 (OUTLIER) cc_final: 0.7789 (pp30) REVERT: A 178 THR cc_start: 0.8012 (p) cc_final: 0.7777 (p) REVERT: A 308 MET cc_start: 0.7297 (tpp) cc_final: 0.6999 (mpp) REVERT: A 309 VAL cc_start: 0.8502 (t) cc_final: 0.8276 (p) REVERT: A 468 TYR cc_start: 0.8425 (m-80) cc_final: 0.8139 (m-80) REVERT: A 532 CYS cc_start: 0.5550 (m) cc_final: 0.5310 (m) REVERT: A 587 MET cc_start: 0.7819 (tpp) cc_final: 0.7259 (tpp) REVERT: A 595 THR cc_start: 0.7625 (t) cc_final: 0.6270 (p) REVERT: A 613 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6708 (mt-10) REVERT: A 667 LEU cc_start: 0.7979 (OUTLIER) cc_final: 0.7629 (tp) REVERT: A 745 MET cc_start: 0.6093 (tpp) cc_final: 0.5824 (tpp) REVERT: B 113 LYS cc_start: 0.7465 (OUTLIER) cc_final: 0.7140 (tmtm) REVERT: C 100 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6929 (pp20) outliers start: 34 outliers final: 26 residues processed: 245 average time/residue: 0.1728 time to fit residues: 57.5571 Evaluate side-chains 249 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 219 time to evaluate : 0.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 393 ILE Chi-restraints excluded: chain A residue 415 ILE Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 645 LEU Chi-restraints excluded: chain A residue 659 LEU Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 787 LEU Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 141 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 84 optimal weight: 0.5980 chunk 47 optimal weight: 1.9990 chunk 50 optimal weight: 0.0770 chunk 79 optimal weight: 0.0020 chunk 83 optimal weight: 4.9990 chunk 6 optimal weight: 1.9990 chunk 46 optimal weight: 0.9980 chunk 30 optimal weight: 3.9990 chunk 57 optimal weight: 1.9990 chunk 95 optimal weight: 0.8980 chunk 31 optimal weight: 0.7980 overall best weight: 0.4746 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 373 GLN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3837 r_free = 0.3837 target = 0.143389 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.118144 restraints weight = 11782.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.121979 restraints weight = 6114.318| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.124520 restraints weight = 3798.461| |-----------------------------------------------------------------------------| r_work (final): 0.3585 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7156 moved from start: 0.4313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 7591 Z= 0.169 Angle : 0.564 6.114 10320 Z= 0.284 Chirality : 0.043 0.156 1216 Planarity : 0.004 0.047 1315 Dihedral : 4.576 44.149 1020 Min Nonbonded Distance : 2.589 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 3.53 % Allowed : 19.46 % Favored : 77.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.03 (0.27), residues: 956 helix: 1.39 (0.35), residues: 229 sheet: -1.94 (0.42), residues: 149 loop : -1.21 (0.25), residues: 578 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 159 HIS 0.004 0.001 HIS A 97 PHE 0.021 0.001 PHE A 768 TYR 0.010 0.001 TYR B 119 ARG 0.006 0.001 ARG A 407 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 229 time to evaluate : 0.828 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.8141 (mmpt) cc_final: 0.7802 (mmpt) REVERT: A 71 GLN cc_start: 0.7953 (OUTLIER) cc_final: 0.7677 (pp30) REVERT: A 113 GLN cc_start: 0.7474 (tt0) cc_final: 0.7129 (tt0) REVERT: A 242 GLN cc_start: 0.6440 (mp10) cc_final: 0.6079 (mp10) REVERT: A 307 SER cc_start: 0.8196 (p) cc_final: 0.7523 (p) REVERT: A 308 MET cc_start: 0.7271 (tpp) cc_final: 0.6841 (mpp) REVERT: A 309 VAL cc_start: 0.8478 (t) cc_final: 0.8243 (p) REVERT: A 468 TYR cc_start: 0.8406 (m-80) cc_final: 0.8118 (m-80) REVERT: A 532 CYS cc_start: 0.5473 (m) cc_final: 0.5234 (m) REVERT: A 587 MET cc_start: 0.7814 (tpp) cc_final: 0.7181 (tpp) REVERT: A 595 THR cc_start: 0.7629 (t) cc_final: 0.6272 (p) REVERT: A 613 GLU cc_start: 0.7219 (mt-10) cc_final: 0.6704 (mt-10) REVERT: A 667 LEU cc_start: 0.7972 (OUTLIER) cc_final: 0.7612 (tp) REVERT: A 745 MET cc_start: 0.5888 (tpp) cc_final: 0.5652 (tpp) REVERT: B 108 HIS cc_start: 0.6893 (p90) cc_final: 0.6469 (p90) REVERT: B 109 ASN cc_start: 0.7436 (m-40) cc_final: 0.7114 (m-40) REVERT: B 113 LYS cc_start: 0.7360 (OUTLIER) cc_final: 0.7014 (tmtm) REVERT: C 100 GLU cc_start: 0.7119 (OUTLIER) cc_final: 0.6917 (pp20) outliers start: 29 outliers final: 21 residues processed: 240 average time/residue: 0.1813 time to fit residues: 59.3557 Evaluate side-chains 245 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 220 time to evaluate : 0.859 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 787 LEU Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 100 GLU Chi-restraints excluded: chain C residue 141 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 51 optimal weight: 0.9990 chunk 6 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 30 optimal weight: 0.6980 chunk 35 optimal weight: 3.9990 chunk 75 optimal weight: 3.9990 chunk 2 optimal weight: 1.9990 chunk 11 optimal weight: 4.9990 chunk 49 optimal weight: 0.0370 chunk 72 optimal weight: 2.9990 chunk 16 optimal weight: 0.0670 overall best weight: 0.7600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 373 GLN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.141765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.116545 restraints weight = 11936.455| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.120375 restraints weight = 6219.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3562 r_free = 0.3562 target = 0.122887 restraints weight = 3841.256| |-----------------------------------------------------------------------------| r_work (final): 0.3558 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7188 moved from start: 0.4480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 7591 Z= 0.220 Angle : 0.593 5.809 10320 Z= 0.299 Chirality : 0.044 0.157 1216 Planarity : 0.004 0.046 1315 Dihedral : 4.651 44.420 1020 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.59 % Favored : 93.41 % Rotamer: Outliers : 3.65 % Allowed : 20.44 % Favored : 75.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.27), residues: 956 helix: 1.01 (0.34), residues: 249 sheet: -1.83 (0.43), residues: 149 loop : -1.39 (0.25), residues: 558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 159 HIS 0.005 0.001 HIS C 86 PHE 0.024 0.001 PHE A 790 TYR 0.012 0.001 TYR B 119 ARG 0.010 0.001 ARG A 460 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 229 time to evaluate : 0.775 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.8129 (mmpt) cc_final: 0.7792 (mmpt) REVERT: A 71 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7691 (pp30) REVERT: A 106 GLU cc_start: 0.8101 (mp0) cc_final: 0.7868 (mp0) REVERT: A 113 GLN cc_start: 0.7482 (tt0) cc_final: 0.7160 (tt0) REVERT: A 180 GLN cc_start: 0.8480 (mt0) cc_final: 0.8237 (mt0) REVERT: A 307 SER cc_start: 0.8180 (p) cc_final: 0.7491 (p) REVERT: A 308 MET cc_start: 0.7318 (tpp) cc_final: 0.6874 (mpp) REVERT: A 309 VAL cc_start: 0.8513 (t) cc_final: 0.8266 (p) REVERT: A 468 TYR cc_start: 0.8426 (m-80) cc_final: 0.8116 (m-80) REVERT: A 532 CYS cc_start: 0.5545 (m) cc_final: 0.5303 (m) REVERT: A 587 MET cc_start: 0.7808 (tpp) cc_final: 0.7059 (tpp) REVERT: A 595 THR cc_start: 0.7706 (t) cc_final: 0.6362 (p) REVERT: A 613 GLU cc_start: 0.7223 (mt-10) cc_final: 0.6754 (mt-10) REVERT: A 667 LEU cc_start: 0.7918 (OUTLIER) cc_final: 0.7527 (tp) REVERT: A 745 MET cc_start: 0.5934 (tpp) cc_final: 0.5701 (tpp) REVERT: B 108 HIS cc_start: 0.6986 (p90) cc_final: 0.6504 (p90) REVERT: B 109 ASN cc_start: 0.7501 (m-40) cc_final: 0.7019 (m110) REVERT: B 113 LYS cc_start: 0.7390 (OUTLIER) cc_final: 0.7016 (tmtm) outliers start: 30 outliers final: 23 residues processed: 241 average time/residue: 0.1720 time to fit residues: 56.5454 Evaluate side-chains 247 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 221 time to evaluate : 0.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 379 GLN Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 431 GLU Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 787 LEU Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 141 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 85 optimal weight: 0.2980 chunk 87 optimal weight: 0.0070 chunk 46 optimal weight: 0.0070 chunk 21 optimal weight: 0.4980 chunk 50 optimal weight: 0.0570 chunk 1 optimal weight: 5.9990 chunk 40 optimal weight: 0.9990 chunk 79 optimal weight: 0.7980 chunk 56 optimal weight: 0.5980 chunk 78 optimal weight: 1.9990 chunk 92 optimal weight: 0.9980 overall best weight: 0.1734 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 373 GLN A 405 HIS ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.145139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.119358 restraints weight = 11881.121| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.3559 r_free = 0.3559 target = 0.123198 restraints weight = 6113.932| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.125903 restraints weight = 3806.204| |-----------------------------------------------------------------------------| r_work (final): 0.3601 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7126 moved from start: 0.4636 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 7591 Z= 0.149 Angle : 0.567 6.434 10320 Z= 0.280 Chirality : 0.043 0.183 1216 Planarity : 0.004 0.052 1315 Dihedral : 4.385 44.984 1020 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 5.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 3.28 % Allowed : 21.05 % Favored : 75.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.28), residues: 956 helix: 1.76 (0.36), residues: 223 sheet: -1.80 (0.43), residues: 151 loop : -1.10 (0.25), residues: 582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 159 HIS 0.003 0.000 HIS A 97 PHE 0.020 0.001 PHE A 790 TYR 0.010 0.001 TYR A 725 ARG 0.010 0.001 ARG A 214 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 222 time to evaluate : 0.869 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.8182 (mmpt) cc_final: 0.7876 (mmpt) REVERT: A 71 GLN cc_start: 0.8022 (OUTLIER) cc_final: 0.7753 (pp30) REVERT: A 72 LEU cc_start: 0.8705 (mt) cc_final: 0.8391 (mt) REVERT: A 106 GLU cc_start: 0.8060 (mp0) cc_final: 0.7820 (mp0) REVERT: A 113 GLN cc_start: 0.7482 (tt0) cc_final: 0.7178 (tt0) REVERT: A 242 GLN cc_start: 0.6425 (mp10) cc_final: 0.6053 (mp10) REVERT: A 307 SER cc_start: 0.8203 (p) cc_final: 0.7470 (p) REVERT: A 308 MET cc_start: 0.7207 (tpp) cc_final: 0.6743 (mpp) REVERT: A 309 VAL cc_start: 0.8451 (t) cc_final: 0.8184 (p) REVERT: A 437 ASN cc_start: 0.7551 (m-40) cc_final: 0.7138 (t0) REVERT: A 460 ARG cc_start: 0.7585 (mtm110) cc_final: 0.7108 (mtp-110) REVERT: A 468 TYR cc_start: 0.8377 (m-80) cc_final: 0.8088 (m-80) REVERT: A 532 CYS cc_start: 0.5411 (m) cc_final: 0.5158 (m) REVERT: A 536 LEU cc_start: 0.8610 (mt) cc_final: 0.8323 (mp) REVERT: A 559 VAL cc_start: 0.7508 (t) cc_final: 0.7243 (p) REVERT: A 587 MET cc_start: 0.7803 (tpp) cc_final: 0.7078 (tpp) REVERT: A 595 THR cc_start: 0.7582 (t) cc_final: 0.6257 (p) REVERT: A 613 GLU cc_start: 0.7217 (mt-10) cc_final: 0.6704 (mt-10) REVERT: A 667 LEU cc_start: 0.7898 (OUTLIER) cc_final: 0.7496 (tp) REVERT: A 745 MET cc_start: 0.5717 (tpp) cc_final: 0.5467 (tpp) REVERT: B 108 HIS cc_start: 0.6858 (p90) cc_final: 0.6327 (p90) REVERT: B 109 ASN cc_start: 0.7494 (m-40) cc_final: 0.6958 (m-40) REVERT: B 113 LYS cc_start: 0.7329 (OUTLIER) cc_final: 0.6953 (tmtm) REVERT: C 55 MET cc_start: 0.4145 (ppp) cc_final: 0.3868 (ppp) outliers start: 27 outliers final: 20 residues processed: 233 average time/residue: 0.1721 time to fit residues: 54.9128 Evaluate side-chains 241 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 218 time to evaluate : 0.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 281 ASP Chi-restraints excluded: chain A residue 340 GLN Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 62 ILE Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain B residue 129 CYS Chi-restraints excluded: chain C residue 141 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 13 optimal weight: 2.9990 chunk 22 optimal weight: 0.8980 chunk 3 optimal weight: 5.9990 chunk 18 optimal weight: 0.0170 chunk 39 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 52 optimal weight: 0.5980 chunk 93 optimal weight: 0.8980 chunk 45 optimal weight: 0.6980 chunk 21 optimal weight: 1.9990 overall best weight: 0.6218 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 373 GLN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.147331 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.121223 restraints weight = 11918.256| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.125220 restraints weight = 6099.544| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3592 r_free = 0.3592 target = 0.127872 restraints weight = 3761.878| |-----------------------------------------------------------------------------| r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7172 moved from start: 0.4754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 7591 Z= 0.198 Angle : 0.585 7.235 10320 Z= 0.293 Chirality : 0.043 0.176 1216 Planarity : 0.004 0.054 1315 Dihedral : 4.426 44.907 1020 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.17 % Favored : 93.83 % Rotamer: Outliers : 3.28 % Allowed : 22.02 % Favored : 74.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.27), residues: 956 helix: 1.48 (0.35), residues: 237 sheet: -1.75 (0.43), residues: 151 loop : -1.19 (0.25), residues: 568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 159 HIS 0.005 0.001 HIS A 97 PHE 0.020 0.001 PHE A 790 TYR 0.011 0.001 TYR B 119 ARG 0.009 0.001 ARG A 214 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 227 time to evaluate : 0.719 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.8214 (mmpt) cc_final: 0.7902 (mmpt) REVERT: A 71 GLN cc_start: 0.8017 (OUTLIER) cc_final: 0.7809 (pp30) REVERT: A 106 GLU cc_start: 0.8056 (mp0) cc_final: 0.7810 (mp0) REVERT: A 113 GLN cc_start: 0.7492 (tt0) cc_final: 0.7192 (tt0) REVERT: A 242 GLN cc_start: 0.6469 (mp10) cc_final: 0.6096 (mp10) REVERT: A 244 ILE cc_start: 0.8019 (mp) cc_final: 0.7719 (mm) REVERT: A 307 SER cc_start: 0.8243 (p) cc_final: 0.7416 (p) REVERT: A 308 MET cc_start: 0.7272 (tpp) cc_final: 0.6729 (mpp) REVERT: A 309 VAL cc_start: 0.8485 (t) cc_final: 0.8207 (p) REVERT: A 373 GLN cc_start: 0.7829 (mt0) cc_final: 0.7592 (mt0) REVERT: A 468 TYR cc_start: 0.8411 (m-80) cc_final: 0.8109 (m-80) REVERT: A 532 CYS cc_start: 0.5498 (m) cc_final: 0.5248 (m) REVERT: A 536 LEU cc_start: 0.8685 (mt) cc_final: 0.8420 (mp) REVERT: A 587 MET cc_start: 0.7828 (tpp) cc_final: 0.7045 (tpp) REVERT: A 595 THR cc_start: 0.7644 (t) cc_final: 0.6330 (p) REVERT: A 613 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6759 (mt-10) REVERT: A 667 LEU cc_start: 0.7889 (OUTLIER) cc_final: 0.7437 (tp) REVERT: A 745 MET cc_start: 0.5886 (tpp) cc_final: 0.5634 (tpp) REVERT: B 60 LEU cc_start: 0.7861 (OUTLIER) cc_final: 0.7613 (mm) REVERT: B 108 HIS cc_start: 0.6938 (p90) cc_final: 0.6365 (p90) REVERT: B 109 ASN cc_start: 0.7538 (m-40) cc_final: 0.7005 (m110) REVERT: B 113 LYS cc_start: 0.7390 (OUTLIER) cc_final: 0.6970 (tmtm) outliers start: 27 outliers final: 22 residues processed: 239 average time/residue: 0.1839 time to fit residues: 59.3771 Evaluate side-chains 252 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 226 time to evaluate : 0.847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 379 GLN Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 415 ILE Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 172 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 31 optimal weight: 0.5980 chunk 22 optimal weight: 0.9980 chunk 88 optimal weight: 0.8980 chunk 52 optimal weight: 1.9990 chunk 34 optimal weight: 0.0670 chunk 57 optimal weight: 0.7980 chunk 28 optimal weight: 2.9990 chunk 12 optimal weight: 2.9990 chunk 92 optimal weight: 0.9990 chunk 25 optimal weight: 0.5980 chunk 78 optimal weight: 3.9990 overall best weight: 0.5918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN 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 = 0.147538 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3498 r_free = 0.3498 target = 0.121351 restraints weight = 12012.749| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.125397 restraints weight = 6140.045| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.128111 restraints weight = 3764.147| |-----------------------------------------------------------------------------| r_work (final): 0.3567 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7169 moved from start: 0.4837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 7591 Z= 0.196 Angle : 0.590 7.011 10320 Z= 0.296 Chirality : 0.044 0.178 1216 Planarity : 0.005 0.059 1315 Dihedral : 4.475 44.883 1020 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.23 % Favored : 94.77 % Rotamer: Outliers : 3.41 % Allowed : 22.38 % Favored : 74.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.28), residues: 956 helix: 1.39 (0.35), residues: 239 sheet: -1.77 (0.43), residues: 151 loop : -1.19 (0.26), residues: 566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 159 HIS 0.004 0.001 HIS C 86 PHE 0.021 0.001 PHE A 790 TYR 0.011 0.001 TYR B 119 ARG 0.014 0.001 ARG A 460 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 225 time to evaluate : 0.745 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.8263 (mmpt) cc_final: 0.7952 (mmpt) REVERT: A 71 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.7819 (pp30) REVERT: A 72 LEU cc_start: 0.8836 (mt) cc_final: 0.8557 (mm) REVERT: A 106 GLU cc_start: 0.8017 (mp0) cc_final: 0.7797 (mp0) REVERT: A 113 GLN cc_start: 0.7494 (tt0) cc_final: 0.7192 (tt0) REVERT: A 242 GLN cc_start: 0.6459 (mp10) cc_final: 0.6073 (mp10) REVERT: A 307 SER cc_start: 0.8216 (p) cc_final: 0.7351 (p) REVERT: A 308 MET cc_start: 0.7260 (tpp) cc_final: 0.6727 (mpp) REVERT: A 309 VAL cc_start: 0.8478 (t) cc_final: 0.8195 (p) REVERT: A 468 TYR cc_start: 0.8413 (m-80) cc_final: 0.8105 (m-80) REVERT: A 532 CYS cc_start: 0.5570 (m) cc_final: 0.5314 (m) REVERT: A 536 LEU cc_start: 0.8701 (mt) cc_final: 0.8434 (mp) REVERT: A 587 MET cc_start: 0.7840 (tpp) cc_final: 0.7068 (tpp) REVERT: A 595 THR cc_start: 0.7666 (t) cc_final: 0.6353 (p) REVERT: A 613 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6731 (mt-10) REVERT: A 667 LEU cc_start: 0.7865 (OUTLIER) cc_final: 0.7436 (tp) REVERT: A 745 MET cc_start: 0.5838 (tpp) cc_final: 0.5589 (tpp) REVERT: B 60 LEU cc_start: 0.7743 (OUTLIER) cc_final: 0.7500 (mm) REVERT: B 108 HIS cc_start: 0.6897 (p90) cc_final: 0.6321 (p90) REVERT: B 109 ASN cc_start: 0.7554 (m-40) cc_final: 0.6995 (m110) REVERT: B 113 LYS cc_start: 0.7393 (OUTLIER) cc_final: 0.6965 (tmtm) REVERT: C 55 MET cc_start: 0.4128 (ppp) cc_final: 0.3866 (ppp) outliers start: 28 outliers final: 23 residues processed: 237 average time/residue: 0.1809 time to fit residues: 58.0398 Evaluate side-chains 242 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 215 time to evaluate : 0.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 379 GLN Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 415 ILE Chi-restraints excluded: chain A residue 442 VAL Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 787 LEU Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 172 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 82 optimal weight: 5.9990 chunk 38 optimal weight: 2.9990 chunk 86 optimal weight: 2.9990 chunk 88 optimal weight: 5.9990 chunk 48 optimal weight: 0.7980 chunk 81 optimal weight: 0.6980 chunk 0 optimal weight: 3.9990 chunk 94 optimal weight: 5.9990 chunk 64 optimal weight: 1.9990 chunk 39 optimal weight: 2.9990 chunk 28 optimal weight: 1.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 79 ASN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3785 r_free = 0.3785 target = 0.141603 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.116134 restraints weight = 12058.786| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3486 r_free = 0.3486 target = 0.120022 restraints weight = 6234.770| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.122572 restraints weight = 3840.878| |-----------------------------------------------------------------------------| r_work (final): 0.3511 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7269 moved from start: 0.5091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.056 7591 Z= 0.436 Angle : 0.727 7.959 10320 Z= 0.377 Chirality : 0.050 0.170 1216 Planarity : 0.006 0.080 1315 Dihedral : 5.453 44.849 1020 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 8.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.62 % Favored : 90.38 % Rotamer: Outliers : 3.53 % Allowed : 22.26 % Favored : 74.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.26), residues: 956 helix: 0.60 (0.34), residues: 251 sheet: -1.94 (0.46), residues: 122 loop : -1.76 (0.24), residues: 583 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 159 HIS 0.010 0.001 HIS C 86 PHE 0.029 0.002 PHE A 790 TYR 0.014 0.002 TYR B 119 ARG 0.015 0.001 ARG A 460 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1912 Ramachandran restraints generated. 956 Oldfield, 0 Emsley, 956 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 229 time to evaluate : 0.728 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 40 ARG cc_start: 0.7229 (mtp85) cc_final: 0.6951 (mtp85) REVERT: A 46 LYS cc_start: 0.8327 (mmpt) cc_final: 0.7971 (mmpt) REVERT: A 71 GLN cc_start: 0.8025 (OUTLIER) cc_final: 0.7734 (pp30) REVERT: A 106 GLU cc_start: 0.7959 (mp0) cc_final: 0.7721 (mp0) REVERT: A 113 GLN cc_start: 0.7596 (tt0) cc_final: 0.7338 (tt0) REVERT: A 307 SER cc_start: 0.8242 (p) cc_final: 0.7562 (p) REVERT: A 308 MET cc_start: 0.7346 (tpp) cc_final: 0.6860 (mpp) REVERT: A 309 VAL cc_start: 0.8583 (t) cc_final: 0.8272 (p) REVERT: A 532 CYS cc_start: 0.5757 (m) cc_final: 0.5492 (m) REVERT: A 613 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6905 (mt-10) REVERT: A 667 LEU cc_start: 0.7859 (OUTLIER) cc_final: 0.7521 (tp) REVERT: A 745 MET cc_start: 0.6191 (tpp) cc_final: 0.5935 (tpp) REVERT: A 765 PHE cc_start: 0.8017 (t80) cc_final: 0.7779 (t80) REVERT: B 62 ILE cc_start: 0.8742 (tt) cc_final: 0.8439 (pt) REVERT: B 108 HIS cc_start: 0.7071 (p90) cc_final: 0.6530 (p90) REVERT: B 109 ASN cc_start: 0.7641 (m-40) cc_final: 0.7011 (m110) outliers start: 29 outliers final: 20 residues processed: 241 average time/residue: 0.1744 time to fit residues: 57.0713 Evaluate side-chains 248 residues out of total 849 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 226 time to evaluate : 0.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 CYS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 71 GLN Chi-restraints excluded: chain A residue 109 VAL Chi-restraints excluded: chain A residue 150 GLU Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 389 ILE Chi-restraints excluded: chain A residue 415 ILE Chi-restraints excluded: chain A residue 539 TRP Chi-restraints excluded: chain A residue 547 PHE Chi-restraints excluded: chain A residue 667 LEU Chi-restraints excluded: chain A residue 668 LEU Chi-restraints excluded: chain A residue 721 MET Chi-restraints excluded: chain A residue 725 TYR Chi-restraints excluded: chain A residue 795 CYS Chi-restraints excluded: chain A residue 802 VAL Chi-restraints excluded: chain A residue 816 LYS Chi-restraints excluded: chain B residue 40 CYS Chi-restraints excluded: chain B residue 91 MET Chi-restraints excluded: chain B residue 112 THR Chi-restraints excluded: chain C residue 141 ILE Chi-restraints excluded: chain C residue 172 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 96 random chunks: chunk 23 optimal weight: 0.5980 chunk 10 optimal weight: 1.9990 chunk 91 optimal weight: 0.8980 chunk 68 optimal weight: 1.9990 chunk 67 optimal weight: 0.6980 chunk 27 optimal weight: 0.9980 chunk 59 optimal weight: 2.9990 chunk 94 optimal weight: 4.9990 chunk 81 optimal weight: 0.7980 chunk 46 optimal weight: 0.0970 chunk 32 optimal weight: 2.9990 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 71 GLN A 154 GLN A 714 ASN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.146163 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.120043 restraints weight = 11889.264| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.123937 restraints weight = 6153.282| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.126600 restraints weight = 3835.825| |-----------------------------------------------------------------------------| r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7195 moved from start: 0.5168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 7591 Z= 0.212 Angle : 0.622 9.846 10320 Z= 0.314 Chirality : 0.044 0.176 1216 Planarity : 0.006 0.081 1315 Dihedral : 4.620 24.272 1016 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 2.55 % Allowed : 24.57 % Favored : 72.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.27), residues: 956 helix: 0.95 (0.35), residues: 244 sheet: -2.02 (0.43), residues: 136 loop : -1.50 (0.25), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 159 HIS 0.005 0.001 HIS C 86 PHE 0.017 0.001 PHE A 80 TYR 0.011 0.001 TYR B 119 ARG 0.014 0.001 ARG A 460 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3091.98 seconds wall clock time: 54 minutes 48.93 seconds (3288.93 seconds total)