Starting phenix.real_space_refine on Sat Aug 23 02:05:50 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.cif Found real_map, /net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8es7_28570/08_2025/8es7_28570.map" } resolution = 3.04 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 55 5.16 5 C 5624 2.51 5 N 1420 2.21 5 O 1723 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 19 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 8822 Number of models: 1 Model: "" Number of chains: 18 Chain: "Z" Number of atoms: 286 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 286 Classifications: {'peptide': 36} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 34} 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: "Y" Number of atoms: 249 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 249 Classifications: {'peptide': 31} Link IDs: {'PTRANS': 1, 'TRANS': 29} Chain: "D" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 3, 'TRANS': 103} Chain: "F" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 987 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 5, 'TRANS': 118} Chain: "G" Number of atoms: 913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 913 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "E" Number of atoms: 978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 978 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 5, 'TRANS': 117} Chain: "A" Number of atoms: 2002 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2002 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 10, 'TRANS': 245} Chain: "B" Number of atoms: 2292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2292 Classifications: {'peptide': 287} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 273} Chain: "C" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'Y01': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 2.60, per 1000 atoms: 0.29 Number of scatterers: 8822 At special positions: 0 Unit cell: (88.4, 92.65, 148.75, 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 55 16.00 O 1723 8.00 N 1420 7.00 C 5624 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=14, symmetry=0 Simple disulfide: pdb=" SG CYS Z 32 " - pdb=" SG CYS Y 32 " distance=2.04 Simple disulfide: pdb=" SG CYS D 37 " - pdb=" SG CYS D 73 " distance=2.04 Simple disulfide: pdb=" SG CYS D 93 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 49 " - pdb=" SG CYS F 98 " distance=2.04 Simple disulfide: pdb=" SG CYS F 119 " - pdb=" SG CYS F 122 " distance=2.03 Simple disulfide: pdb=" SG CYS G 46 " - pdb=" SG CYS G 87 " distance=2.03 Simple disulfide: pdb=" SG CYS G 104 " - pdb=" SG CYS G 107 " distance=2.04 Simple disulfide: pdb=" SG CYS E 49 " - pdb=" SG CYS E 98 " distance=2.03 Simple disulfide: pdb=" SG CYS E 119 " - pdb=" SG CYS E 122 " distance=2.03 Simple disulfide: pdb=" SG CYS A 23 " - pdb=" SG CYS A 92 " distance=2.03 Simple disulfide: pdb=" SG CYS A 140 " - pdb=" SG CYS A 190 " distance=2.03 Simple disulfide: pdb=" SG CYS A 212 " - pdb=" SG CYS B 245 " distance=2.03 Simple disulfide: pdb=" SG CYS B 23 " - pdb=" SG CYS B 91 " distance=2.03 Simple disulfide: pdb=" SG CYS B 145 " - pdb=" SG CYS B 210 " distance=2.03 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 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG C 2 " - " BMA C 3 " " NAG H 1 " - " NAG H 2 " " NAG J 1 " - " NAG J 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " NAG-ASN " NAG A 301 " - " ASN A 184 " " NAG A 302 " - " ASN A 195 " " NAG B1701 " - " ASN B 184 " " NAG C 1 " - " ASN D 38 " " NAG G1701 " - " ASN G 92 " " NAG G1702 " - " ASN G 52 " " NAG H 1 " - " ASN B 84 " " NAG J 1 " - " ASN A 58 " " NAG N 1 " - " ASN A 150 " " NAG O 1 " - " ASN D 74 " " NAG P 1 " - " ASN B 107 " Time building additional restraints: 1.08 Conformation dependent library (CDL) restraints added in 370.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2014 Finding SS restraints... Secondary structure from input PDB file: 19 helices and 21 sheets defined 28.6% alpha, 32.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.37 Creating SS restraints... Processing helix chain 'Z' and resid 29 through 57 removed outlier: 3.591A pdb=" N TYR Z 33 " --> pdb=" O PRO Z 29 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 55 removed outlier: 4.361A pdb=" N CYS Y 32 " --> pdb=" O ASP Y 28 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE Y 41 " --> pdb=" O GLY Y 37 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N PHE Y 55 " --> pdb=" O LEU Y 51 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 128 removed outlier: 3.978A pdb=" N GLY D 127 " --> pdb=" O PHE D 123 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N HIS D 128 " --> pdb=" O CYS D 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 93 Processing helix chain 'F' and resid 104 through 108 Processing helix chain 'F' and resid 126 through 156 Processing helix chain 'G' and resid 78 through 80 No H-bonds generated for 'chain 'G' and resid 78 through 80' Processing helix chain 'G' and resid 111 through 136 removed outlier: 3.513A pdb=" N ILE G 115 " --> pdb=" O ASN G 111 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.683A pdb=" N SER E 93 " --> pdb=" O GLU E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 126 through 155 removed outlier: 3.521A pdb=" N VAL E 130 " --> pdb=" O ASP E 126 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASN E 154 " --> pdb=" O TYR E 150 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ARG E 155 " --> pdb=" O TRP E 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 87 removed outlier: 3.611A pdb=" N ASP A 86 " --> pdb=" O GLN A 83 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N SER A 87 " --> pdb=" O LEU A 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 83 through 87' Processing helix chain 'A' and resid 192 through 196 removed outlier: 4.669A pdb=" N ASN A 196 " --> pdb=" O ALA A 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 220 removed outlier: 3.830A pdb=" N SER A 220 " --> pdb=" O LEU A 216 " (cutoff:3.500A) Processing helix chain 'A' and resid 224 through 255 Processing helix chain 'B' and resid 82 through 86 removed outlier: 3.750A pdb=" N THR B 86 " --> pdb=" O THR B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 116 through 120 removed outlier: 3.544A pdb=" N LYS B 119 " --> pdb=" O ASP B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 131 through 139 Processing helix chain 'B' and resid 198 through 202 Processing helix chain 'B' and resid 248 through 289 removed outlier: 3.803A pdb=" N LYS B 289 " --> pdb=" O MET B 285 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'D' and resid 26 through 27 removed outlier: 5.955A pdb=" N VAL D 33 " --> pdb=" O LEU D 60 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 42 through 46 removed outlier: 6.478A pdb=" N ILE D 70 " --> pdb=" O VAL D 44 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR D 85 " --> pdb=" O TYR E 111 " (cutoff:3.500A) removed outlier: 7.901A pdb=" N TYR E 113 " --> pdb=" O THR D 85 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLN D 87 " --> pdb=" O TYR E 113 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N ARG E 115 " --> pdb=" O GLN D 87 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N HIS D 89 " --> pdb=" O ARG E 115 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N PHE E 110 " --> pdb=" O CYS E 98 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N CYS E 98 " --> pdb=" O PHE E 110 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N TRP E 59 " --> pdb=" O ILE E 66 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 96 through 98 Processing sheet with id=AA4, first strand: chain 'F' and resid 37 through 41 removed outlier: 3.527A pdb=" N THR F 44 " --> pdb=" O SER F 41 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N HIS F 81 " --> pdb=" O ASP F 78 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ASP F 78 " --> pdb=" O HIS F 81 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'F' and resid 64 through 66 removed outlier: 4.060A pdb=" N TRP F 59 " --> pdb=" O ILE F 66 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ILE G 53 " --> pdb=" O PHE G 64 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N PHE G 64 " --> pdb=" O ILE G 53 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N TRP G 55 " --> pdb=" O ILE G 62 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 122 through 124 Processing sheet with id=AA7, first strand: chain 'G' and resid 31 through 34 removed outlier: 3.502A pdb=" N LEU G 43 " --> pdb=" O TYR G 34 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N VAL G 42 " --> pdb=" O LEU G 74 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 37 through 41 removed outlier: 3.597A pdb=" N LYS E 37 " --> pdb=" O THR E 48 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 3 through 5 Processing sheet with id=AB1, first strand: chain 'A' and resid 11 through 14 removed outlier: 6.588A pdb=" N MET A 11 " --> pdb=" O ILE A 114 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N HIS A 116 " --> pdb=" O MET A 11 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL A 13 " --> pdb=" O HIS A 116 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ILE A 49 " --> pdb=" O TRP A 36 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N LYS A 38 " --> pdb=" O PHE A 47 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N PHE A 47 " --> pdb=" O LYS A 38 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 11 through 14 removed outlier: 6.588A pdb=" N MET A 11 " --> pdb=" O ILE A 114 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N HIS A 116 " --> pdb=" O MET A 11 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL A 13 " --> pdb=" O HIS A 116 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 19 through 21 Processing sheet with id=AB4, first strand: chain 'A' and resid 125 through 128 Processing sheet with id=AB5, first strand: chain 'A' and resid 125 through 128 Processing sheet with id=AB6, first strand: chain 'B' and resid 4 through 6 Processing sheet with id=AB7, first strand: chain 'B' and resid 10 through 14 removed outlier: 6.520A pdb=" N LEU B 11 " --> pdb=" O THR B 112 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N THR B 114 " --> pdb=" O LEU B 11 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LYS B 13 " --> pdb=" O THR B 114 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N MET B 88 " --> pdb=" O GLN B 37 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ARG B 36 " --> pdb=" O LEU B 45 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N LEU B 45 " --> pdb=" O ARG B 36 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N ASP B 38 " --> pdb=" O LEU B 43 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N LEU B 43 " --> pdb=" O ASP B 38 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 10 through 14 removed outlier: 6.520A pdb=" N LEU B 11 " --> pdb=" O THR B 112 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N THR B 114 " --> pdb=" O LEU B 11 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LYS B 13 " --> pdb=" O THR B 114 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 19 through 21 Processing sheet with id=AC1, first strand: chain 'B' and resid 124 through 128 removed outlier: 5.691A pdb=" N TYR B 188 " --> pdb=" O GLY B 149 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 124 through 128 removed outlier: 5.691A pdb=" N TYR B 188 " --> pdb=" O GLY B 149 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 164 through 165 447 hydrogen bonds defined for protein. 1200 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: 1.49 Time building geometry restraints manager: 1.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 2773 1.34 - 1.47: 2235 1.47 - 1.59: 3922 1.59 - 1.71: 0 1.71 - 1.83: 78 Bond restraints: 9008 Sorted by residual: bond pdb=" CAI Y01 Y 201 " pdb=" CAK Y01 Y 201 " ideal model delta sigma weight residual 1.492 1.405 0.087 2.00e-02 2.50e+03 1.89e+01 bond pdb=" CAI Y01 Y 201 " pdb=" CAZ Y01 Y 201 " ideal model delta sigma weight residual 1.332 1.381 -0.049 2.00e-02 2.50e+03 6.07e+00 bond pdb=" CAY Y01 Y 201 " pdb=" OAG Y01 Y 201 " ideal model delta sigma weight residual 1.207 1.250 -0.043 2.00e-02 2.50e+03 4.56e+00 bond pdb=" CBB Y01 Y 201 " pdb=" CBE Y01 Y 201 " ideal model delta sigma weight residual 1.535 1.573 -0.038 2.00e-02 2.50e+03 3.69e+00 bond pdb=" CAV Y01 Y 201 " pdb=" CAZ Y01 Y 201 " ideal model delta sigma weight residual 1.507 1.470 0.037 2.00e-02 2.50e+03 3.43e+00 ... (remaining 9003 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.40: 12010 2.40 - 4.81: 176 4.81 - 7.21: 16 7.21 - 9.62: 2 9.62 - 12.02: 2 Bond angle restraints: 12206 Sorted by residual: angle pdb=" OAG Y01 Y 201 " pdb=" CAY Y01 Y 201 " pdb=" OAW Y01 Y 201 " ideal model delta sigma weight residual 123.38 111.36 12.02 3.00e+00 1.11e-01 1.61e+01 angle pdb=" CAM Y01 Y 201 " pdb=" CAY Y01 Y 201 " pdb=" OAW Y01 Y 201 " ideal model delta sigma weight residual 111.19 122.99 -11.80 3.00e+00 1.11e-01 1.55e+01 angle pdb=" CAV Y01 Y 201 " pdb=" CAZ Y01 Y 201 " pdb=" CBH Y01 Y 201 " ideal model delta sigma weight residual 116.96 126.42 -9.46 3.00e+00 1.11e-01 9.94e+00 angle pdb=" CAV Y01 Y 201 " pdb=" CBC Y01 Y 201 " pdb=" OAW Y01 Y 201 " ideal model delta sigma weight residual 110.72 101.54 9.18 3.00e+00 1.11e-01 9.36e+00 angle pdb=" C MET A 172 " pdb=" N ASP A 173 " pdb=" CA ASP A 173 " ideal model delta sigma weight residual 121.54 127.31 -5.77 1.91e+00 2.74e-01 9.14e+00 ... (remaining 12201 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.95: 5222 21.95 - 43.90: 350 43.90 - 65.84: 71 65.84 - 87.79: 24 87.79 - 109.74: 17 Dihedral angle restraints: 5684 sinusoidal: 2545 harmonic: 3139 Sorted by residual: dihedral pdb=" CB CYS E 119 " pdb=" SG CYS E 119 " pdb=" SG CYS E 122 " pdb=" CB CYS E 122 " ideal model delta sinusoidal sigma weight residual 93.00 28.56 64.44 1 1.00e+01 1.00e-02 5.46e+01 dihedral pdb=" CB CYS A 140 " pdb=" SG CYS A 140 " pdb=" SG CYS A 190 " pdb=" CB CYS A 190 " ideal model delta sinusoidal sigma weight residual 93.00 153.35 -60.35 1 1.00e+01 1.00e-02 4.85e+01 dihedral pdb=" CB CYS D 93 " pdb=" SG CYS D 93 " pdb=" SG CYS D 96 " pdb=" CB CYS D 96 " ideal model delta sinusoidal sigma weight residual -86.00 -34.90 -51.10 1 1.00e+01 1.00e-02 3.57e+01 ... (remaining 5681 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 1247 0.070 - 0.139: 149 0.139 - 0.209: 13 0.209 - 0.278: 3 0.278 - 0.348: 3 Chirality restraints: 1415 Sorted by residual: chirality pdb=" C1 NAG N 1 " pdb=" ND2 ASN A 150 " pdb=" C2 NAG N 1 " pdb=" O5 NAG N 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.05 -0.35 2.00e-01 2.50e+01 3.03e+00 chirality pdb=" C1 NAG O 1 " pdb=" ND2 ASN D 74 " pdb=" C2 NAG O 1 " pdb=" O5 NAG O 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.11 -0.29 2.00e-01 2.50e+01 2.14e+00 chirality pdb=" CB ILE B 60 " pdb=" CA ILE B 60 " pdb=" CG1 ILE B 60 " pdb=" CG2 ILE B 60 " both_signs ideal model delta sigma weight residual False 2.64 2.36 0.28 2.00e-01 2.50e+01 1.98e+00 ... (remaining 1412 not shown) Planarity restraints: 1535 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS F 49 " 0.034 5.00e-02 4.00e+02 5.24e-02 4.40e+00 pdb=" N PRO F 50 " -0.091 5.00e-02 4.00e+02 pdb=" CA PRO F 50 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO F 50 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR E 52 " 0.032 5.00e-02 4.00e+02 4.82e-02 3.72e+00 pdb=" N PRO E 53 " -0.083 5.00e-02 4.00e+02 pdb=" CA PRO E 53 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO E 53 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 256 " -0.019 2.00e-02 2.50e+03 1.21e-02 3.66e+00 pdb=" CG TRP A 256 " 0.031 2.00e-02 2.50e+03 pdb=" CD1 TRP A 256 " -0.008 2.00e-02 2.50e+03 pdb=" CD2 TRP A 256 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP A 256 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP A 256 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP A 256 " 0.000 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 256 " -0.007 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 256 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP A 256 " -0.002 2.00e-02 2.50e+03 ... (remaining 1532 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.69: 176 2.69 - 3.24: 8108 3.24 - 3.79: 13029 3.79 - 4.35: 17163 4.35 - 4.90: 29462 Nonbonded interactions: 67938 Sorted by model distance: nonbonded pdb=" OH TYR A 50 " pdb=" O TYR B 99 " model vdw 2.133 3.040 nonbonded pdb=" OG SER Z 23 " pdb=" OE1 GLN D 94 " model vdw 2.157 3.040 nonbonded pdb=" OE2 GLU D 28 " pdb=" OH TYR D 90 " model vdw 2.178 3.040 nonbonded pdb=" OG1 THR G 66 " pdb=" OD1 ASP G 68 " model vdw 2.216 3.040 nonbonded pdb=" OG1 THR A 27 " pdb=" OD1 ASP A 29 " model vdw 2.227 3.040 ... (remaining 67933 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'E' selection = (chain 'F' and resid 33 through 155) } ncs_group { reference = chain 'H' selection = chain 'J' selection = chain 'N' selection = chain 'O' selection = chain 'P' } ncs_group { reference = (chain 'Y' and resid 25 through 55) selection = (chain 'Z' and resid 25 through 55) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.800 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.000 Extract box with map and model: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 10.710 Find NCS groups from input model: 0.090 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:1.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 14.170 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 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 : 0.004 0.087 9040 Z= 0.195 Angle : 0.717 12.021 12288 Z= 0.344 Chirality : 0.048 0.348 1415 Planarity : 0.004 0.052 1524 Dihedral : 16.728 109.738 3628 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 0.10 % Allowed : 0.31 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.86 (0.27), residues: 1064 helix: 3.45 (0.30), residues: 266 sheet: 1.08 (0.30), residues: 310 loop : -1.56 (0.27), residues: 488 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Y 52 TYR 0.025 0.001 TYR G 34 PHE 0.018 0.001 PHE G 135 TRP 0.031 0.001 TRP A 256 HIS 0.004 0.001 HIS F 61 Details of bonding type rmsd covalent geometry : bond 0.00421 ( 9008) covalent geometry : angle 0.68131 (12206) SS BOND : bond 0.00361 ( 14) SS BOND : angle 1.67730 ( 28) hydrogen bonds : bond 0.12180 ( 416) hydrogen bonds : angle 5.08934 ( 1200) link_BETA1-4 : bond 0.00277 ( 7) link_BETA1-4 : angle 1.23746 ( 21) link_NAG-ASN : bond 0.00690 ( 11) link_NAG-ASN : angle 4.01699 ( 33) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 165 time to evaluate : 0.395 Fit side-chains revert: symmetry clash REVERT: D 78 ILE cc_start: 0.9036 (pt) cc_final: 0.8613 (pt) REVERT: B 50 TYR cc_start: 0.8090 (t80) cc_final: 0.7694 (t80) outliers start: 1 outliers final: 0 residues processed: 165 average time/residue: 0.0973 time to fit residues: 22.3723 Evaluate side-chains 137 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 137 time to evaluate : 0.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 49 optimal weight: 2.9990 chunk 97 optimal weight: 2.9990 chunk 53 optimal weight: 4.9990 chunk 5 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 65 optimal weight: 0.8980 chunk 62 optimal weight: 3.9990 chunk 51 optimal weight: 3.9990 chunk 100 optimal weight: 3.9990 chunk 38 optimal weight: 0.9980 chunk 61 optimal weight: 0.6980 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN G 23 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.136507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.096011 restraints weight = 11648.454| |-----------------------------------------------------------------------------| r_work (start): 0.3101 rms_B_bonded: 2.92 r_work: 0.2955 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work: 0.2799 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.2799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8413 moved from start: 0.0876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 9040 Z= 0.161 Angle : 0.658 8.660 12288 Z= 0.325 Chirality : 0.045 0.300 1415 Planarity : 0.003 0.041 1524 Dihedral : 11.478 80.814 1613 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 1.15 % Allowed : 8.28 % Favored : 90.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.86 (0.27), residues: 1064 helix: 3.36 (0.30), residues: 270 sheet: 1.10 (0.30), residues: 303 loop : -1.52 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG E 101 TYR 0.013 0.001 TYR A 37 PHE 0.018 0.001 PHE Z 40 TRP 0.010 0.001 TRP A 182 HIS 0.005 0.001 HIS E 61 Details of bonding type rmsd covalent geometry : bond 0.00378 ( 9008) covalent geometry : angle 0.62055 (12206) SS BOND : bond 0.00399 ( 14) SS BOND : angle 1.35044 ( 28) hydrogen bonds : bond 0.05021 ( 416) hydrogen bonds : angle 4.23199 ( 1200) link_BETA1-4 : bond 0.00393 ( 7) link_BETA1-4 : angle 1.96154 ( 21) link_NAG-ASN : bond 0.00566 ( 11) link_NAG-ASN : angle 3.82707 ( 33) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 141 time to evaluate : 0.350 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 80 ASP cc_start: 0.8513 (p0) cc_final: 0.8053 (p0) REVERT: A 94 MET cc_start: 0.8682 (ptm) cc_final: 0.8427 (ttp) REVERT: B 50 TYR cc_start: 0.8187 (t80) cc_final: 0.7837 (t80) outliers start: 11 outliers final: 4 residues processed: 145 average time/residue: 0.1118 time to fit residues: 21.9036 Evaluate side-chains 136 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 132 time to evaluate : 0.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain B residue 275 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 17 optimal weight: 4.9990 chunk 83 optimal weight: 5.9990 chunk 73 optimal weight: 0.8980 chunk 10 optimal weight: 1.9990 chunk 39 optimal weight: 5.9990 chunk 55 optimal weight: 2.9990 chunk 38 optimal weight: 0.9990 chunk 96 optimal weight: 2.9990 chunk 79 optimal weight: 6.9990 chunk 0 optimal weight: 1.9990 chunk 63 optimal weight: 0.8980 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 23 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.136056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.095371 restraints weight = 11557.098| |-----------------------------------------------------------------------------| r_work (start): 0.3090 rms_B_bonded: 2.92 r_work: 0.2938 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.2789 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8425 moved from start: 0.1080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 9040 Z= 0.160 Angle : 0.642 8.984 12288 Z= 0.315 Chirality : 0.045 0.319 1415 Planarity : 0.003 0.041 1524 Dihedral : 9.755 66.879 1613 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 1.36 % Allowed : 11.01 % Favored : 87.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.86 (0.27), residues: 1064 helix: 3.44 (0.30), residues: 270 sheet: 1.09 (0.30), residues: 309 loop : -1.60 (0.27), residues: 485 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 238 TYR 0.020 0.001 TYR G 34 PHE 0.016 0.001 PHE D 22 TRP 0.010 0.001 TRP A 182 HIS 0.004 0.001 HIS F 61 Details of bonding type rmsd covalent geometry : bond 0.00380 ( 9008) covalent geometry : angle 0.60833 (12206) SS BOND : bond 0.00445 ( 14) SS BOND : angle 1.33572 ( 28) hydrogen bonds : bond 0.04978 ( 416) hydrogen bonds : angle 4.10941 ( 1200) link_BETA1-4 : bond 0.00405 ( 7) link_BETA1-4 : angle 1.92767 ( 21) link_NAG-ASN : bond 0.00443 ( 11) link_NAG-ASN : angle 3.59509 ( 33) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 137 time to evaluate : 0.357 Fit side-chains revert: symmetry clash REVERT: F 80 ASP cc_start: 0.8620 (p0) cc_final: 0.8130 (p0) REVERT: G 51 LYS cc_start: 0.7730 (mmmt) cc_final: 0.7159 (mtmt) REVERT: A 94 MET cc_start: 0.8732 (ptm) cc_final: 0.8263 (ttp) REVERT: B 50 TYR cc_start: 0.8150 (t80) cc_final: 0.7860 (t80) REVERT: B 54 MET cc_start: 0.7915 (mmm) cc_final: 0.7664 (mmm) outliers start: 13 outliers final: 7 residues processed: 141 average time/residue: 0.1072 time to fit residues: 20.6061 Evaluate side-chains 138 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 131 time to evaluate : 0.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 123 MET Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain B residue 275 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 28 optimal weight: 4.9990 chunk 12 optimal weight: 2.9990 chunk 45 optimal weight: 1.9990 chunk 71 optimal weight: 0.7980 chunk 66 optimal weight: 0.9990 chunk 36 optimal weight: 2.9990 chunk 81 optimal weight: 10.0000 chunk 53 optimal weight: 0.9990 chunk 85 optimal weight: 10.0000 chunk 38 optimal weight: 0.8980 chunk 33 optimal weight: 4.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3643 r_free = 0.3643 target = 0.136270 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.095395 restraints weight = 11796.983| |-----------------------------------------------------------------------------| r_work (start): 0.3092 rms_B_bonded: 2.96 r_work: 0.2942 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work: 0.2792 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.2792 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8421 moved from start: 0.1225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9040 Z= 0.141 Angle : 0.627 9.262 12288 Z= 0.307 Chirality : 0.045 0.333 1415 Planarity : 0.003 0.039 1524 Dihedral : 8.660 61.207 1613 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 1.57 % Allowed : 12.26 % Favored : 86.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.87 (0.27), residues: 1064 helix: 3.50 (0.30), residues: 270 sheet: 1.08 (0.30), residues: 309 loop : -1.62 (0.27), residues: 485 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG E 101 TYR 0.020 0.001 TYR G 34 PHE 0.014 0.001 PHE Z 40 TRP 0.009 0.001 TRP A 182 HIS 0.005 0.001 HIS F 61 Details of bonding type rmsd covalent geometry : bond 0.00330 ( 9008) covalent geometry : angle 0.58929 (12206) SS BOND : bond 0.00408 ( 14) SS BOND : angle 1.32627 ( 28) hydrogen bonds : bond 0.04719 ( 416) hydrogen bonds : angle 4.00977 ( 1200) link_BETA1-4 : bond 0.00364 ( 7) link_BETA1-4 : angle 1.94624 ( 21) link_NAG-ASN : bond 0.00550 ( 11) link_NAG-ASN : angle 3.72058 ( 33) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 135 time to evaluate : 0.356 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 121 ASN cc_start: 0.5639 (OUTLIER) cc_final: 0.5433 (p0) REVERT: G 70 LYS cc_start: 0.8150 (mmtt) cc_final: 0.7347 (mppt) REVERT: A 248 ASN cc_start: 0.8736 (m-40) cc_final: 0.8480 (m-40) REVERT: B 50 TYR cc_start: 0.8115 (t80) cc_final: 0.7832 (t80) outliers start: 15 outliers final: 8 residues processed: 142 average time/residue: 0.1114 time to fit residues: 21.3484 Evaluate side-chains 140 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 131 time to evaluate : 0.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain F residue 121 ASN Chi-restraints excluded: chain F residue 123 MET Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 275 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 16 optimal weight: 0.8980 chunk 81 optimal weight: 7.9990 chunk 72 optimal weight: 3.9990 chunk 47 optimal weight: 2.9990 chunk 24 optimal weight: 5.9990 chunk 99 optimal weight: 3.9990 chunk 49 optimal weight: 0.7980 chunk 97 optimal weight: 0.9990 chunk 10 optimal weight: 0.7980 chunk 54 optimal weight: 0.9980 chunk 14 optimal weight: 2.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 23 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.136963 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.096407 restraints weight = 11664.205| |-----------------------------------------------------------------------------| r_work (start): 0.3104 rms_B_bonded: 2.94 r_work: 0.2954 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.2805 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.2805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 moved from start: 0.1306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9040 Z= 0.127 Angle : 0.616 9.385 12288 Z= 0.301 Chirality : 0.044 0.344 1415 Planarity : 0.003 0.036 1524 Dihedral : 8.109 59.414 1613 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 4.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.55 % Favored : 94.45 % Rotamer: Outliers : 1.36 % Allowed : 13.52 % Favored : 85.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.91 (0.27), residues: 1064 helix: 3.57 (0.30), residues: 270 sheet: 1.11 (0.31), residues: 303 loop : -1.58 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 101 TYR 0.021 0.001 TYR G 34 PHE 0.013 0.001 PHE Z 40 TRP 0.009 0.001 TRP A 182 HIS 0.009 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00292 ( 9008) covalent geometry : angle 0.58178 (12206) SS BOND : bond 0.00368 ( 14) SS BOND : angle 1.15166 ( 28) hydrogen bonds : bond 0.04522 ( 416) hydrogen bonds : angle 3.95705 ( 1200) link_BETA1-4 : bond 0.00410 ( 7) link_BETA1-4 : angle 1.88139 ( 21) link_NAG-ASN : bond 0.00478 ( 11) link_NAG-ASN : angle 3.59032 ( 33) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 135 time to evaluate : 0.410 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 56 GLU cc_start: 0.6932 (tt0) cc_final: 0.6506 (tt0) REVERT: F 80 ASP cc_start: 0.8709 (p0) cc_final: 0.8233 (p0) REVERT: G 51 LYS cc_start: 0.7717 (mmmt) cc_final: 0.7038 (mtmt) REVERT: G 70 LYS cc_start: 0.8078 (mmtt) cc_final: 0.7093 (mppt) REVERT: A 248 ASN cc_start: 0.8730 (m-40) cc_final: 0.8512 (m-40) REVERT: B 50 TYR cc_start: 0.8134 (t80) cc_final: 0.7854 (t80) outliers start: 13 outliers final: 8 residues processed: 141 average time/residue: 0.1131 time to fit residues: 21.6439 Evaluate side-chains 139 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 131 time to evaluate : 0.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 275 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 79 optimal weight: 5.9990 chunk 18 optimal weight: 5.9990 chunk 53 optimal weight: 0.6980 chunk 14 optimal weight: 1.9990 chunk 23 optimal weight: 2.9990 chunk 58 optimal weight: 1.9990 chunk 45 optimal weight: 0.9980 chunk 32 optimal weight: 0.8980 chunk 48 optimal weight: 3.9990 chunk 90 optimal weight: 3.9990 chunk 43 optimal weight: 0.9980 overall best weight: 1.1182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.136595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.095885 restraints weight = 11666.870| |-----------------------------------------------------------------------------| r_work (start): 0.3106 rms_B_bonded: 2.95 r_work: 0.2955 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work: 0.2806 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.2806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8420 moved from start: 0.1390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9040 Z= 0.139 Angle : 0.616 9.432 12288 Z= 0.302 Chirality : 0.044 0.348 1415 Planarity : 0.003 0.037 1524 Dihedral : 7.730 57.454 1613 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 1.47 % Allowed : 14.36 % Favored : 84.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.89 (0.27), residues: 1064 helix: 3.54 (0.30), residues: 270 sheet: 1.13 (0.31), residues: 303 loop : -1.61 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 101 TYR 0.021 0.001 TYR G 34 PHE 0.012 0.001 PHE Z 40 TRP 0.010 0.001 TRP A 182 HIS 0.008 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00328 ( 9008) covalent geometry : angle 0.58130 (12206) SS BOND : bond 0.00410 ( 14) SS BOND : angle 1.37837 ( 28) hydrogen bonds : bond 0.04591 ( 416) hydrogen bonds : angle 3.97487 ( 1200) link_BETA1-4 : bond 0.00409 ( 7) link_BETA1-4 : angle 1.85951 ( 21) link_NAG-ASN : bond 0.00409 ( 11) link_NAG-ASN : angle 3.51219 ( 33) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 134 time to evaluate : 0.268 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 56 GLU cc_start: 0.6960 (tt0) cc_final: 0.6677 (tt0) REVERT: F 123 MET cc_start: 0.8288 (ttp) cc_final: 0.7903 (ppp) REVERT: F 128 MET cc_start: 0.7339 (OUTLIER) cc_final: 0.6757 (tmm) REVERT: G 47 ASP cc_start: 0.8561 (t0) cc_final: 0.8060 (t0) REVERT: G 51 LYS cc_start: 0.7775 (mmmt) cc_final: 0.7070 (mtmt) REVERT: G 70 LYS cc_start: 0.8049 (mmtt) cc_final: 0.7051 (mppt) REVERT: A 248 ASN cc_start: 0.8756 (m-40) cc_final: 0.8537 (m-40) REVERT: B 50 TYR cc_start: 0.8075 (t80) cc_final: 0.7832 (t80) REVERT: B 54 MET cc_start: 0.7737 (mmm) cc_final: 0.7370 (mmm) outliers start: 14 outliers final: 9 residues processed: 140 average time/residue: 0.1099 time to fit residues: 20.6381 Evaluate side-chains 141 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 131 time to evaluate : 0.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain F residue 128 MET Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Chi-restraints excluded: chain B residue 275 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 37 optimal weight: 0.7980 chunk 88 optimal weight: 0.5980 chunk 65 optimal weight: 0.9980 chunk 36 optimal weight: 2.9990 chunk 93 optimal weight: 0.3980 chunk 102 optimal weight: 0.6980 chunk 60 optimal weight: 0.9990 chunk 1 optimal weight: 3.9990 chunk 35 optimal weight: 4.9990 chunk 25 optimal weight: 0.9980 chunk 8 optimal weight: 0.7980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.138030 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3160 r_free = 0.3160 target = 0.098124 restraints weight = 11630.936| |-----------------------------------------------------------------------------| r_work (start): 0.3132 rms_B_bonded: 2.89 r_work: 0.2980 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.2832 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.2832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.1444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 9040 Z= 0.112 Angle : 0.608 9.435 12288 Z= 0.297 Chirality : 0.043 0.368 1415 Planarity : 0.003 0.036 1524 Dihedral : 7.251 55.557 1613 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 4.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.08 % Favored : 94.92 % Rotamer: Outliers : 1.05 % Allowed : 14.57 % Favored : 84.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.99 (0.27), residues: 1064 helix: 3.64 (0.30), residues: 270 sheet: 1.16 (0.31), residues: 303 loop : -1.53 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG Y 52 TYR 0.020 0.001 TYR G 34 PHE 0.012 0.001 PHE Z 40 TRP 0.009 0.001 TRP A 182 HIS 0.008 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00251 ( 9008) covalent geometry : angle 0.57077 (12206) SS BOND : bond 0.00382 ( 14) SS BOND : angle 1.17537 ( 28) hydrogen bonds : bond 0.04186 ( 416) hydrogen bonds : angle 3.85385 ( 1200) link_BETA1-4 : bond 0.00387 ( 7) link_BETA1-4 : angle 1.93206 ( 21) link_NAG-ASN : bond 0.00449 ( 11) link_NAG-ASN : angle 3.66710 ( 33) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 145 time to evaluate : 0.387 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 56 GLU cc_start: 0.6976 (tt0) cc_final: 0.6693 (tt0) REVERT: F 119 CYS cc_start: 0.5776 (m) cc_final: 0.5576 (m) REVERT: F 123 MET cc_start: 0.8107 (ttp) cc_final: 0.7837 (ttp) REVERT: G 47 ASP cc_start: 0.8530 (t0) cc_final: 0.7892 (t0) REVERT: G 70 LYS cc_start: 0.8025 (mmtt) cc_final: 0.7230 (mppt) REVERT: B 50 TYR cc_start: 0.8041 (t80) cc_final: 0.7813 (t80) REVERT: B 54 MET cc_start: 0.7777 (mmm) cc_final: 0.7385 (mmm) outliers start: 10 outliers final: 8 residues processed: 150 average time/residue: 0.1028 time to fit residues: 21.1916 Evaluate side-chains 140 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 132 time to evaluate : 0.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 37 optimal weight: 0.9980 chunk 21 optimal weight: 3.9990 chunk 3 optimal weight: 5.9990 chunk 99 optimal weight: 1.9990 chunk 4 optimal weight: 0.9990 chunk 28 optimal weight: 0.7980 chunk 17 optimal weight: 0.9980 chunk 15 optimal weight: 2.9990 chunk 2 optimal weight: 0.6980 chunk 80 optimal weight: 7.9990 chunk 86 optimal weight: 7.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.137431 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3163 r_free = 0.3163 target = 0.098062 restraints weight = 11639.385| |-----------------------------------------------------------------------------| r_work (start): 0.3126 rms_B_bonded: 3.02 r_work: 0.2963 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.2963 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.1522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 9040 Z= 0.127 Angle : 0.617 9.439 12288 Z= 0.303 Chirality : 0.043 0.370 1415 Planarity : 0.003 0.044 1524 Dihedral : 6.876 54.004 1613 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.36 % Favored : 94.64 % Rotamer: Outliers : 1.15 % Allowed : 15.62 % Favored : 83.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.97 (0.27), residues: 1064 helix: 3.57 (0.29), residues: 270 sheet: 1.17 (0.31), residues: 303 loop : -1.52 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 101 TYR 0.021 0.001 TYR G 34 PHE 0.011 0.001 PHE Z 40 TRP 0.010 0.001 TRP A 182 HIS 0.007 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00296 ( 9008) covalent geometry : angle 0.58264 (12206) SS BOND : bond 0.00370 ( 14) SS BOND : angle 1.24371 ( 28) hydrogen bonds : bond 0.04290 ( 416) hydrogen bonds : angle 3.85065 ( 1200) link_BETA1-4 : bond 0.00373 ( 7) link_BETA1-4 : angle 1.88990 ( 21) link_NAG-ASN : bond 0.00504 ( 11) link_NAG-ASN : angle 3.58001 ( 33) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 135 time to evaluate : 0.361 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 47 ASP cc_start: 0.8479 (t0) cc_final: 0.7862 (t0) REVERT: G 51 LYS cc_start: 0.7674 (mmmt) cc_final: 0.7113 (mtmt) REVERT: G 70 LYS cc_start: 0.8031 (mmtt) cc_final: 0.7117 (mppt) REVERT: B 50 TYR cc_start: 0.7962 (t80) cc_final: 0.7745 (t80) REVERT: B 54 MET cc_start: 0.7761 (mmm) cc_final: 0.7389 (mmm) outliers start: 11 outliers final: 9 residues processed: 141 average time/residue: 0.1022 time to fit residues: 19.9164 Evaluate side-chains 143 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 134 time to evaluate : 0.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 12 optimal weight: 1.9990 chunk 68 optimal weight: 0.8980 chunk 83 optimal weight: 7.9990 chunk 89 optimal weight: 0.6980 chunk 38 optimal weight: 0.9980 chunk 4 optimal weight: 7.9990 chunk 35 optimal weight: 3.9990 chunk 62 optimal weight: 1.9990 chunk 45 optimal weight: 1.9990 chunk 85 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.135748 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3118 r_free = 0.3118 target = 0.095380 restraints weight = 11717.488| |-----------------------------------------------------------------------------| r_work (start): 0.3097 rms_B_bonded: 2.92 r_work: 0.2944 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.2795 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.2795 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8430 moved from start: 0.1553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 9040 Z= 0.157 Angle : 0.642 9.697 12288 Z= 0.316 Chirality : 0.044 0.374 1415 Planarity : 0.003 0.045 1524 Dihedral : 6.714 54.076 1613 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.73 % Favored : 94.17 % Rotamer: Outliers : 1.36 % Allowed : 15.72 % Favored : 82.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.89 (0.27), residues: 1064 helix: 3.44 (0.30), residues: 270 sheet: 1.15 (0.31), residues: 303 loop : -1.55 (0.27), residues: 491 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG Y 52 TYR 0.021 0.001 TYR G 34 PHE 0.011 0.001 PHE D 22 TRP 0.010 0.001 TRP A 182 HIS 0.007 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00376 ( 9008) covalent geometry : angle 0.60898 (12206) SS BOND : bond 0.00414 ( 14) SS BOND : angle 1.26902 ( 28) hydrogen bonds : bond 0.04675 ( 416) hydrogen bonds : angle 3.94032 ( 1200) link_BETA1-4 : bond 0.00352 ( 7) link_BETA1-4 : angle 1.84139 ( 21) link_NAG-ASN : bond 0.00406 ( 11) link_NAG-ASN : angle 3.57814 ( 33) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 137 time to evaluate : 0.293 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 47 ASP cc_start: 0.8545 (t0) cc_final: 0.7984 (t0) REVERT: G 51 LYS cc_start: 0.7788 (mmmt) cc_final: 0.7082 (mtmt) REVERT: G 70 LYS cc_start: 0.7983 (mmtt) cc_final: 0.7059 (mppt) REVERT: B 50 TYR cc_start: 0.7928 (t80) cc_final: 0.7676 (t80) REVERT: B 54 MET cc_start: 0.7802 (mmm) cc_final: 0.7426 (mmm) outliers start: 13 outliers final: 11 residues processed: 145 average time/residue: 0.0989 time to fit residues: 19.7584 Evaluate side-chains 147 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 136 time to evaluate : 0.303 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 93 CYS Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 61 optimal weight: 0.7980 chunk 92 optimal weight: 4.9990 chunk 44 optimal weight: 5.9990 chunk 3 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 47 optimal weight: 0.2980 chunk 8 optimal weight: 2.9990 chunk 19 optimal weight: 1.9990 chunk 34 optimal weight: 4.9990 chunk 24 optimal weight: 1.9990 chunk 6 optimal weight: 0.0970 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.136793 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3161 r_free = 0.3161 target = 0.097695 restraints weight = 11604.425| |-----------------------------------------------------------------------------| r_work (start): 0.3127 rms_B_bonded: 2.97 r_work: 0.2962 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work: 0.2813 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.2813 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8441 moved from start: 0.1612 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 9040 Z= 0.137 Angle : 0.632 9.767 12288 Z= 0.311 Chirality : 0.044 0.385 1415 Planarity : 0.003 0.047 1524 Dihedral : 6.531 53.614 1613 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 1.47 % Allowed : 15.83 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.96 (0.27), residues: 1064 helix: 3.51 (0.29), residues: 270 sheet: 1.27 (0.32), residues: 293 loop : -1.51 (0.27), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG Y 52 TYR 0.026 0.001 TYR G 34 PHE 0.011 0.001 PHE Z 40 TRP 0.010 0.001 TRP A 182 HIS 0.008 0.001 HIS F 81 Details of bonding type rmsd covalent geometry : bond 0.00325 ( 9008) covalent geometry : angle 0.59794 (12206) SS BOND : bond 0.00360 ( 14) SS BOND : angle 1.24819 ( 28) hydrogen bonds : bond 0.04470 ( 416) hydrogen bonds : angle 3.89649 ( 1200) link_BETA1-4 : bond 0.00325 ( 7) link_BETA1-4 : angle 1.83785 ( 21) link_NAG-ASN : bond 0.00455 ( 11) link_NAG-ASN : angle 3.57954 ( 33) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2128 Ramachandran restraints generated. 1064 Oldfield, 0 Emsley, 1064 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 137 time to evaluate : 0.342 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 77 ASP cc_start: 0.8670 (t70) cc_final: 0.8417 (t70) REVERT: F 123 MET cc_start: 0.7978 (OUTLIER) cc_final: 0.7539 (ppp) REVERT: G 47 ASP cc_start: 0.8545 (t0) cc_final: 0.7888 (t0) REVERT: G 51 LYS cc_start: 0.7790 (mmmt) cc_final: 0.7130 (mtmt) REVERT: G 70 LYS cc_start: 0.7971 (mmtt) cc_final: 0.7053 (mppt) REVERT: B 50 TYR cc_start: 0.7915 (t80) cc_final: 0.7681 (t80) REVERT: B 54 MET cc_start: 0.7843 (mmm) cc_final: 0.7488 (mmm) outliers start: 14 outliers final: 12 residues processed: 145 average time/residue: 0.0963 time to fit residues: 19.3506 Evaluate side-chains 149 residues out of total 955 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 136 time to evaluate : 0.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 93 CYS Chi-restraints excluded: chain F residue 85 LYS Chi-restraints excluded: chain F residue 98 CYS Chi-restraints excluded: chain F residue 123 MET Chi-restraints excluded: chain G residue 31 VAL Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain E residue 34 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 35 PHE Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 120 GLN Chi-restraints excluded: chain B residue 86 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 104 random chunks: chunk 84 optimal weight: 3.9990 chunk 65 optimal weight: 1.9990 chunk 94 optimal weight: 2.9990 chunk 30 optimal weight: 3.9990 chunk 78 optimal weight: 5.9990 chunk 40 optimal weight: 2.9990 chunk 88 optimal weight: 0.6980 chunk 5 optimal weight: 0.9980 chunk 43 optimal weight: 4.9990 chunk 4 optimal weight: 4.9990 chunk 7 optimal weight: 1.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 121 ASN ** E 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 6 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.134829 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.095414 restraints weight = 11581.333| |-----------------------------------------------------------------------------| r_work (start): 0.3086 rms_B_bonded: 3.02 r_work: 0.2921 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work: 0.2773 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 9040 Z= 0.191 Angle : 0.665 9.982 12288 Z= 0.331 Chirality : 0.046 0.384 1415 Planarity : 0.003 0.047 1524 Dihedral : 6.560 54.868 1613 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.02 % Favored : 93.98 % Rotamer: Outliers : 1.68 % Allowed : 15.83 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.83 (0.27), residues: 1064 helix: 3.38 (0.30), residues: 270 sheet: 1.18 (0.31), residues: 293 loop : -1.57 (0.27), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG Y 52 TYR 0.011 0.001 TYR B 263 PHE 0.012 0.001 PHE E 87 TRP 0.011 0.001 TRP A 182 HIS 0.007 0.001 HIS F 61 Details of bonding type rmsd covalent geometry : bond 0.00465 ( 9008) covalent geometry : angle 0.63205 (12206) SS BOND : bond 0.00500 ( 14) SS BOND : angle 1.54405 ( 28) hydrogen bonds : bond 0.05035 ( 416) hydrogen bonds : angle 4.04489 ( 1200) link_BETA1-4 : bond 0.00317 ( 7) link_BETA1-4 : angle 1.78240 ( 21) link_NAG-ASN : bond 0.00359 ( 11) link_NAG-ASN : angle 3.60777 ( 33) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2915.02 seconds wall clock time: 50 minutes 40.32 seconds (3040.32 seconds total)