Starting phenix.real_space_refine on Tue Feb 11 11:24:44 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.cif Found real_map, /net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.map" model { file = "/net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7rfp_24444/02_2025/7rfp_24444.cif" } resolution = 4.4 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= 0.044 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 50 5.16 5 C 3252 2.51 5 N 1114 2.21 5 O 1116 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 5532 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 591 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 84} Link IDs: {'PTRANS': 10, 'TRANS': 107} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 324 Unresolved non-hydrogen angles: 415 Unresolved non-hydrogen dihedrals: 279 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 4, 'TYR:plan': 3, 'ASN:plan1': 6, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 190 Chain: "B" Number of atoms: 591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 591 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 84} Link IDs: {'PTRANS': 10, 'TRANS': 107} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 324 Unresolved non-hydrogen angles: 415 Unresolved non-hydrogen dihedrals: 279 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 4, 'TYR:plan': 3, 'ASN:plan1': 6, 'TRP:plan': 1, 'ASP:plan': 4, 'PHE:plan': 6, 'GLU:plan': 5, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 190 Chain: "H" Number of atoms: 1077 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1077 Classifications: {'peptide': 218} Incomplete info: {'truncation_to_alanine': 182} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 204} Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 775 Unresolved non-hydrogen dihedrals: 516 Unresolved non-hydrogen chiralities: 59 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 7, 'TRP:plan': 4, 'ASP:plan': 7, 'PHE:plan': 7, 'GLU:plan': 5, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 288 Chain: "L" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1098 Classifications: {'peptide': 221} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 193} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 210} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 648 Unresolved non-hydrogen angles: 835 Unresolved non-hydrogen dihedrals: 539 Unresolved non-hydrogen chiralities: 56 Planarities with less than four sites: {'GLN:plan1': 14, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 8, 'TRP:plan': 2, 'ASP:plan': 17, 'PHE:plan': 9, 'GLU:plan': 9, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 369 Chain: "I" Number of atoms: 1077 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1077 Classifications: {'peptide': 218} Incomplete info: {'truncation_to_alanine': 182} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 204} Unresolved chain link angles: 13 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 775 Unresolved non-hydrogen dihedrals: 516 Unresolved non-hydrogen chiralities: 59 Planarities with less than four sites: {'GLN:plan1': 7, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 7, 'TRP:plan': 4, 'ASP:plan': 7, 'PHE:plan': 7, 'GLU:plan': 5, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 288 Chain: "M" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1098 Classifications: {'peptide': 221} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 193} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 210} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 648 Unresolved non-hydrogen angles: 835 Unresolved non-hydrogen dihedrals: 539 Unresolved non-hydrogen chiralities: 56 Planarities with less than four sites: {'GLN:plan1': 14, 'HIS:plan': 3, 'TYR:plan': 10, 'ASN:plan1': 8, 'TRP:plan': 2, 'ASP:plan': 17, 'PHE:plan': 9, 'GLU:plan': 9, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 369 Time building chain proxies: 4.59, per 1000 atoms: 0.83 Number of scatterers: 5532 At special positions: 0 Unit cell: (62.472, 123.848, 168.784, 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 1116 8.00 N 1114 7.00 C 3252 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=23, symmetry=0 Simple disulfide: pdb=" SG CYS A 29 " - pdb=" SG CYS A 44 " distance=2.03 Simple disulfide: pdb=" SG CYS A 45 " - pdb=" SG CYS A 60 " distance=2.01 Simple disulfide: pdb=" SG CYS A 55 " - pdb=" SG CYS B 55 " distance=2.19 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 77 " distance=2.03 Simple disulfide: pdb=" SG CYS A 69 " - pdb=" SG CYS A 74 " distance=2.02 Simple disulfide: pdb=" SG CYS A 82 " - pdb=" SG CYS A 100 " distance=2.02 Simple disulfide: pdb=" SG CYS A 122 " - pdb=" SG CYS A 141 " distance=2.03 Simple disulfide: pdb=" SG CYS B 29 " - pdb=" SG CYS B 44 " distance=2.01 Simple disulfide: pdb=" SG CYS B 45 " - pdb=" SG CYS B 60 " distance=2.03 Simple disulfide: pdb=" SG CYS B 62 " - pdb=" SG CYS B 77 " distance=2.05 Simple disulfide: pdb=" SG CYS B 69 " - pdb=" SG CYS B 74 " distance=2.02 Simple disulfide: pdb=" SG CYS B 82 " - pdb=" SG CYS B 100 " distance=2.02 Simple disulfide: pdb=" SG CYS B 122 " - pdb=" SG CYS B 141 " distance=2.04 Simple disulfide: pdb=" SG CYS H 41 " - pdb=" SG CYS H 115 " distance=2.02 Simple disulfide: pdb=" SG CYS H 162 " - pdb=" SG CYS H 218 " distance=2.01 Simple disulfide: pdb=" SG CYS H 238 " - pdb=" SG CYS L 240 " distance=2.08 Simple disulfide: pdb=" SG CYS L 41 " - pdb=" SG CYS L 110 " distance=2.04 Simple disulfide: pdb=" SG CYS L 160 " - pdb=" SG CYS L 220 " distance=2.02 Simple disulfide: pdb=" SG CYS I 41 " - pdb=" SG CYS I 115 " distance=2.02 Simple disulfide: pdb=" SG CYS I 162 " - pdb=" SG CYS I 218 " distance=2.01 Simple disulfide: pdb=" SG CYS I 238 " - pdb=" SG CYS M 240 " distance=2.08 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 110 " distance=2.05 Simple disulfide: pdb=" SG CYS M 160 " - pdb=" SG CYS M 220 " distance=2.02 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: 1.40 Conformation dependent library (CDL) restraints added in 1.2 seconds 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2048 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 29 sheets defined 7.9% alpha, 33.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.03 Creating SS restraints... Processing helix chain 'A' and resid 121 through 126 removed outlier: 3.586A pdb=" N PHE A 125 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing helix chain 'B' and resid 121 through 126 removed outlier: 3.586A pdb=" N PHE B 125 " --> pdb=" O ASN B 121 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 96 Processing helix chain 'H' and resid 106 through 110 Processing helix chain 'H' and resid 178 through 180 No H-bonds generated for 'chain 'H' and resid 178 through 180' Processing helix chain 'H' and resid 209 through 211 No H-bonds generated for 'chain 'H' and resid 209 through 211' Processing helix chain 'H' and resid 223 through 226 Processing helix chain 'L' and resid 101 through 105 removed outlier: 3.820A pdb=" N GLU L 105 " --> pdb=" O MET L 102 " (cutoff:3.500A) Processing helix chain 'L' and resid 147 through 153 removed outlier: 3.854A pdb=" N SER L 153 " --> pdb=" O GLU L 149 " (cutoff:3.500A) Processing helix chain 'L' and resid 209 through 215 removed outlier: 3.944A pdb=" N HIS L 215 " --> pdb=" O ASP L 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 96 Processing helix chain 'I' and resid 106 through 110 Processing helix chain 'I' and resid 178 through 180 No H-bonds generated for 'chain 'I' and resid 178 through 180' Processing helix chain 'I' and resid 209 through 211 No H-bonds generated for 'chain 'I' and resid 209 through 211' Processing helix chain 'I' and resid 223 through 226 Processing helix chain 'M' and resid 101 through 105 removed outlier: 3.821A pdb=" N GLU M 105 " --> pdb=" O MET M 102 " (cutoff:3.500A) Processing helix chain 'M' and resid 147 through 153 removed outlier: 3.854A pdb=" N SER M 153 " --> pdb=" O GLU M 149 " (cutoff:3.500A) Processing helix chain 'M' and resid 209 through 215 removed outlier: 3.944A pdb=" N HIS M 215 " --> pdb=" O ASP M 211 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 34 through 36 Processing sheet with id=AA2, first strand: chain 'A' and resid 67 through 69 Processing sheet with id=AA3, first strand: chain 'A' and resid 89 through 91 Processing sheet with id=AA4, first strand: chain 'A' and resid 107 through 108 Processing sheet with id=AA5, first strand: chain 'B' and resid 34 through 36 Processing sheet with id=AA6, first strand: chain 'B' and resid 67 through 69 Processing sheet with id=AA7, first strand: chain 'B' and resid 89 through 91 Processing sheet with id=AA8, first strand: chain 'B' and resid 107 through 108 Processing sheet with id=AA9, first strand: chain 'B' and resid 128 through 131 removed outlier: 6.693A pdb=" N VAL B 140 " --> pdb=" O MET B 130 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'H' and resid 24 through 26 Processing sheet with id=AB2, first strand: chain 'H' and resid 30 through 31 removed outlier: 7.015A pdb=" N MET H 53 " --> pdb=" O THR H 69 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N THR H 69 " --> pdb=" O MET H 53 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N TRP H 55 " --> pdb=" O VAL H 67 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 91 through 92 Processing sheet with id=AB4, first strand: chain 'H' and resid 142 through 146 removed outlier: 5.883A pdb=" N TYR H 198 " --> pdb=" O ASP H 166 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 142 through 146 removed outlier: 5.883A pdb=" N TYR H 198 " --> pdb=" O ASP H 166 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 173 through 176 Processing sheet with id=AB7, first strand: chain 'L' and resid 28 through 32 removed outlier: 6.346A pdb=" N VAL L 29 " --> pdb=" O THR L 129 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N LEU L 131 " --> pdb=" O VAL L 29 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N GLY L 31 " --> pdb=" O LEU L 131 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N TRP L 55 " --> pdb=" O VAL L 67 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'L' and resid 37 through 41 removed outlier: 3.630A pdb=" N ALA L 93 " --> pdb=" O CYS L 41 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'L' and resid 140 through 144 removed outlier: 5.637A pdb=" N TYR L 199 " --> pdb=" O ASN L 164 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'L' and resid 179 through 181 removed outlier: 4.821A pdb=" N TRP L 174 " --> pdb=" O GLN L 181 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 24 through 26 Processing sheet with id=AC3, first strand: chain 'I' and resid 30 through 31 removed outlier: 7.140A pdb=" N MET I 53 " --> pdb=" O THR I 69 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N THR I 69 " --> pdb=" O MET I 53 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N TRP I 55 " --> pdb=" O VAL I 67 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 91 through 92 Processing sheet with id=AC5, first strand: chain 'I' and resid 142 through 146 removed outlier: 5.883A pdb=" N TYR I 198 " --> pdb=" O ASP I 166 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 142 through 146 removed outlier: 5.883A pdb=" N TYR I 198 " --> pdb=" O ASP I 166 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 173 through 176 Processing sheet with id=AC8, first strand: chain 'M' and resid 28 through 30 removed outlier: 6.371A pdb=" N TRP M 55 " --> pdb=" O VAL M 67 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'M' and resid 37 through 41 Processing sheet with id=AD1, first strand: chain 'M' and resid 140 through 144 removed outlier: 5.636A pdb=" N TYR M 199 " --> pdb=" O ASN M 164 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'M' and resid 179 through 181 removed outlier: 4.820A pdb=" N TRP M 174 " --> pdb=" O GLN M 181 " (cutoff:3.500A) 304 hydrogen bonds defined for protein. 726 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: 1.68 Time building geometry restraints manager: 1.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.12 - 1.26: 1116 1.26 - 1.41: 1108 1.41 - 1.55: 2955 1.55 - 1.69: 297 1.69 - 1.84: 50 Bond restraints: 5526 Sorted by residual: bond pdb=" C PRO B 143 " pdb=" O PRO B 143 " ideal model delta sigma weight residual 1.235 1.122 0.113 1.30e-02 5.92e+03 7.59e+01 bond pdb=" C PRO A 143 " pdb=" O PRO A 143 " ideal model delta sigma weight residual 1.235 1.126 0.109 1.30e-02 5.92e+03 7.06e+01 bond pdb=" N GLU A 53 " pdb=" CA GLU A 53 " ideal model delta sigma weight residual 1.458 1.488 -0.030 6.30e-03 2.52e+04 2.25e+01 bond pdb=" N ILE A 142 " pdb=" CA ILE A 142 " ideal model delta sigma weight residual 1.458 1.491 -0.033 7.70e-03 1.69e+04 1.83e+01 bond pdb=" N ILE M 39 " pdb=" CA ILE M 39 " ideal model delta sigma weight residual 1.458 1.490 -0.033 7.70e-03 1.69e+04 1.80e+01 ... (remaining 5521 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.33: 6929 3.33 - 6.66: 686 6.66 - 9.99: 34 9.99 - 13.32: 2 13.32 - 16.66: 3 Bond angle restraints: 7654 Sorted by residual: angle pdb=" O PRO A 143 " pdb=" C PRO A 143 " pdb=" N GLU A 144 " ideal model delta sigma weight residual 122.64 105.98 16.66 1.35e+00 5.49e-01 1.52e+02 angle pdb=" O PRO B 143 " pdb=" C PRO B 143 " pdb=" N GLU B 144 " ideal model delta sigma weight residual 122.64 106.94 15.70 1.35e+00 5.49e-01 1.35e+02 angle pdb=" C TYR M 113 " pdb=" CA TYR M 113 " pdb=" CB TYR M 113 " ideal model delta sigma weight residual 110.42 96.62 13.80 1.99e+00 2.53e-01 4.81e+01 angle pdb=" O ALA B 49 " pdb=" C ALA B 49 " pdb=" N PRO B 50 " ideal model delta sigma weight residual 121.53 124.64 -3.11 4.60e-01 4.73e+00 4.57e+01 angle pdb=" N ASP M 114 " pdb=" CA ASP M 114 " pdb=" C ASP M 114 " ideal model delta sigma weight residual 111.90 103.06 8.84 1.32e+00 5.74e-01 4.49e+01 ... (remaining 7649 not shown) Histogram of dihedral angle deviations from ideal: 0.01 - 13.23: 3157 13.23 - 26.45: 87 26.45 - 39.67: 18 39.67 - 52.90: 11 52.90 - 66.12: 4 Dihedral angle restraints: 3277 sinusoidal: 121 harmonic: 3156 Sorted by residual: dihedral pdb=" C TYR M 113 " pdb=" N TYR M 113 " pdb=" CA TYR M 113 " pdb=" CB TYR M 113 " ideal model delta harmonic sigma weight residual -122.60 -102.61 -19.99 0 2.50e+00 1.60e-01 6.39e+01 dihedral pdb=" CB CYS B 82 " pdb=" SG CYS B 82 " pdb=" SG CYS B 100 " pdb=" CB CYS B 100 " ideal model delta sinusoidal sigma weight residual 93.00 159.12 -66.12 1 1.00e+01 1.00e-02 5.71e+01 dihedral pdb=" CB CYS A 82 " pdb=" SG CYS A 82 " pdb=" SG CYS A 100 " pdb=" CB CYS A 100 " ideal model delta sinusoidal sigma weight residual 93.00 159.11 -66.11 1 1.00e+01 1.00e-02 5.71e+01 ... (remaining 3274 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.098: 589 0.098 - 0.197: 327 0.197 - 0.295: 92 0.295 - 0.393: 13 0.393 - 0.491: 3 Chirality restraints: 1024 Sorted by residual: chirality pdb=" CA GLU A 66 " pdb=" N GLU A 66 " pdb=" C GLU A 66 " pdb=" CB GLU A 66 " both_signs ideal model delta sigma weight residual False 2.51 2.02 0.49 2.00e-01 2.50e+01 6.03e+00 chirality pdb=" CA GLU B 66 " pdb=" N GLU B 66 " pdb=" C GLU B 66 " pdb=" CB GLU B 66 " both_signs ideal model delta sigma weight residual False 2.51 2.02 0.49 2.00e-01 2.50e+01 5.97e+00 chirality pdb=" CA TYR M 113 " pdb=" N TYR M 113 " pdb=" C TYR M 113 " pdb=" CB TYR M 113 " both_signs ideal model delta sigma weight residual False 2.51 2.95 -0.44 2.00e-01 2.50e+01 4.75e+00 ... (remaining 1021 not shown) Planarity restraints: 1110 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO B 143 " 0.089 2.00e-02 2.50e+03 1.75e-01 3.05e+02 pdb=" C PRO B 143 " -0.301 2.00e-02 2.50e+03 pdb=" O PRO B 143 " 0.132 2.00e-02 2.50e+03 pdb=" N GLU B 144 " 0.080 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO A 143 " 0.088 2.00e-02 2.50e+03 1.68e-01 2.83e+02 pdb=" C PRO A 143 " -0.289 2.00e-02 2.50e+03 pdb=" O PRO A 143 " 0.127 2.00e-02 2.50e+03 pdb=" N GLU A 144 " 0.075 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA CYS H 115 " 0.015 2.00e-02 2.50e+03 3.03e-02 9.15e+00 pdb=" C CYS H 115 " -0.052 2.00e-02 2.50e+03 pdb=" O CYS H 115 " 0.020 2.00e-02 2.50e+03 pdb=" N ALA H 116 " 0.017 2.00e-02 2.50e+03 ... (remaining 1107 not shown) Histogram of nonbonded interaction distances: 1.58 - 2.24: 1 2.24 - 2.91: 2474 2.91 - 3.57: 6557 3.57 - 4.24: 8969 4.24 - 4.90: 15471 Nonbonded interactions: 33472 Sorted by model distance: nonbonded pdb=" CB THR A 120 " pdb=" O PHE B 125 " model vdw 1.581 3.470 nonbonded pdb=" CB TYR M 113 " pdb=" N ASP M 114 " model vdw 2.275 2.816 nonbonded pdb=" CB SER M 112 " pdb=" N TYR M 113 " model vdw 2.396 2.816 nonbonded pdb=" N TYR L 69 " pdb=" O TYR L 69 " model vdw 2.428 2.496 nonbonded pdb=" N TYR M 69 " pdb=" O TYR M 69 " model vdw 2.428 2.496 ... (remaining 33467 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: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'L' selection = chain 'M' } 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: 2.910 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.180 Check model and map are aligned: 0.040 Set scattering table: 0.050 Process input model: 18.200 Find NCS groups from input model: 0.400 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.610 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6068 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 : 0.014 0.113 5526 Z= 1.053 Angle : 2.065 16.656 7654 Z= 1.455 Chirality : 0.123 0.491 1024 Planarity : 0.009 0.175 1110 Dihedral : 7.118 47.710 1160 Min Nonbonded Distance : 1.581 Molprobity Statistics. All-atom Clashscore : 3.60 Ramachandran Plot: Outliers : 2.99 % Allowed : 9.53 % Favored : 87.48 % Rotamer: Outliers : 8.00 % Allowed : 4.00 % Favored : 88.00 % Cbeta Deviations : 0.78 % Peptide Plane: Cis-proline : 9.09 % 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: -1.46 (0.25), residues: 1102 helix: 0.60 (0.89), residues: 26 sheet: -0.02 (0.25), residues: 413 loop : -1.75 (0.24), residues: 663 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 23 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 19 time to evaluate : 0.513 Fit side-chains REVERT: B 116 CYS cc_start: 0.6860 (m) cc_final: 0.5847 (p) outliers start: 4 outliers final: 2 residues processed: 23 average time/residue: 0.0617 time to fit residues: 3.2798 Evaluate side-chains 17 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 15 time to evaluate : 0.577 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 0.6980 chunk 81 optimal weight: 2.9990 chunk 45 optimal weight: 0.9990 chunk 27 optimal weight: 0.9990 chunk 55 optimal weight: 5.9990 chunk 43 optimal weight: 6.9990 chunk 84 optimal weight: 5.9990 chunk 32 optimal weight: 3.9990 chunk 51 optimal weight: 1.9990 chunk 63 optimal weight: 3.9990 chunk 98 optimal weight: 5.9990 overall best weight: 1.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3730 r_free = 0.3730 target = 0.097287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.085412 restraints weight = 27774.245| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.084090 restraints weight = 44380.672| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.084711 restraints weight = 41636.987| |-----------------------------------------------------------------------------| r_work (final): 0.3481 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6986 moved from start: 0.2563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 5526 Z= 0.225 Angle : 0.679 8.215 7654 Z= 0.397 Chirality : 0.046 0.143 1024 Planarity : 0.003 0.013 1110 Dihedral : 5.887 35.219 1110 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 1.61 Ramachandran Plot: Outliers : 0.91 % Allowed : 6.81 % Favored : 92.29 % Rotamer: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.19 % 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: -0.54 (0.26), residues: 1102 helix: 0.24 (0.90), residues: 30 sheet: 0.38 (0.26), residues: 401 loop : -0.87 (0.25), residues: 671 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 15 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 15 time to evaluate : 0.608 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 15 average time/residue: 0.0539 time to fit residues: 2.4229 Evaluate side-chains 14 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 14 time to evaluate : 0.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 43 optimal weight: 10.0000 chunk 35 optimal weight: 8.9990 chunk 22 optimal weight: 9.9990 chunk 99 optimal weight: 20.0000 chunk 84 optimal weight: 20.0000 chunk 17 optimal weight: 2.9990 chunk 65 optimal weight: 10.0000 chunk 88 optimal weight: 0.9990 chunk 41 optimal weight: 20.0000 chunk 57 optimal weight: 9.9990 chunk 79 optimal weight: 4.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.086874 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3283 r_free = 0.3283 target = 0.074866 restraints weight = 27867.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.073351 restraints weight = 47325.136| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.073771 restraints weight = 45560.431| |-----------------------------------------------------------------------------| r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7455 moved from start: 0.6279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 5526 Z= 0.543 Angle : 1.047 14.519 7654 Z= 0.618 Chirality : 0.051 0.155 1024 Planarity : 0.006 0.031 1110 Dihedral : 9.120 48.426 1110 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 1.09 % Allowed : 13.70 % Favored : 85.21 % Rotamer: Outliers : 0.00 % Allowed : 12.00 % Favored : 88.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.48 % 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: -1.83 (0.25), residues: 1102 helix: 0.79 (0.93), residues: 26 sheet: -0.12 (0.28), residues: 350 loop : -1.98 (0.23), residues: 726 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 15 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 15 time to evaluate : 0.590 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 15 average time/residue: 0.0542 time to fit residues: 2.3074 Evaluate side-chains 14 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 14 time to evaluate : 0.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 29 optimal weight: 6.9990 chunk 59 optimal weight: 9.9990 chunk 19 optimal weight: 3.9990 chunk 100 optimal weight: 8.9990 chunk 105 optimal weight: 9.9990 chunk 5 optimal weight: 5.9990 chunk 73 optimal weight: 0.8980 chunk 94 optimal weight: 7.9990 chunk 33 optimal weight: 9.9990 chunk 66 optimal weight: 0.9980 chunk 72 optimal weight: 10.0000 overall best weight: 3.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3535 r_free = 0.3535 target = 0.086893 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.074020 restraints weight = 28502.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.072963 restraints weight = 40546.037| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.073328 restraints weight = 41759.085| |-----------------------------------------------------------------------------| r_work (final): 0.3254 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.6634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 5526 Z= 0.368 Angle : 0.814 10.909 7654 Z= 0.477 Chirality : 0.047 0.140 1024 Planarity : 0.004 0.017 1110 Dihedral : 7.665 39.532 1110 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.64 % Allowed : 13.34 % Favored : 86.03 % Rotamer: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -2.42 (0.24), residues: 1102 helix: 0.26 (0.79), residues: 34 sheet: -0.65 (0.27), residues: 365 loop : -2.37 (0.22), residues: 703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 14 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 14 time to evaluate : 0.620 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 14 average time/residue: 0.0497 time to fit residues: 2.1481 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 59 optimal weight: 0.0060 chunk 102 optimal weight: 10.0000 chunk 79 optimal weight: 0.8980 chunk 62 optimal weight: 20.0000 chunk 106 optimal weight: 20.0000 chunk 57 optimal weight: 0.9980 chunk 49 optimal weight: 6.9990 chunk 43 optimal weight: 6.9990 chunk 89 optimal weight: 5.9990 chunk 66 optimal weight: 8.9990 chunk 81 optimal weight: 8.9990 overall best weight: 2.9800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.086733 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.074483 restraints weight = 28319.039| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.073074 restraints weight = 42210.620| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.073523 restraints weight = 40657.798| |-----------------------------------------------------------------------------| r_work (final): 0.3263 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7469 moved from start: 0.7022 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 5526 Z= 0.300 Angle : 0.722 10.443 7654 Z= 0.422 Chirality : 0.046 0.136 1024 Planarity : 0.004 0.016 1110 Dihedral : 7.156 46.959 1110 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.45 % Allowed : 14.97 % Favored : 84.57 % Rotamer: Outliers : 0.00 % Allowed : 8.00 % Favored : 92.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % 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: -2.63 (0.24), residues: 1102 helix: 0.70 (0.83), residues: 34 sheet: -0.88 (0.26), residues: 357 loop : -2.49 (0.22), residues: 711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.641 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 13 average time/residue: 0.0624 time to fit residues: 2.5930 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.959 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 80 optimal weight: 10.0000 chunk 78 optimal weight: 9.9990 chunk 34 optimal weight: 4.9990 chunk 81 optimal weight: 6.9990 chunk 49 optimal weight: 0.0970 chunk 70 optimal weight: 8.9990 chunk 76 optimal weight: 9.9990 chunk 95 optimal weight: 0.9980 chunk 97 optimal weight: 0.1980 chunk 52 optimal weight: 0.0970 chunk 106 optimal weight: 9.9990 overall best weight: 1.2778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.088627 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.076315 restraints weight = 28165.783| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.075599 restraints weight = 34691.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.075913 restraints weight = 34758.985| |-----------------------------------------------------------------------------| r_work (final): 0.3308 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7372 moved from start: 0.7003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 5526 Z= 0.151 Angle : 0.561 6.658 7654 Z= 0.327 Chirality : 0.044 0.137 1024 Planarity : 0.002 0.011 1110 Dihedral : 5.692 32.241 1110 Min Nonbonded Distance : 2.534 Molprobity Statistics. All-atom Clashscore : 3.48 Ramachandran Plot: Outliers : 0.36 % Allowed : 10.89 % Favored : 88.75 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -2.34 (0.24), residues: 1102 helix: 1.37 (0.88), residues: 34 sheet: -0.98 (0.26), residues: 371 loop : -2.14 (0.23), residues: 697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.666 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 13 average time/residue: 0.0536 time to fit residues: 2.2358 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 87 optimal weight: 9.9990 chunk 68 optimal weight: 4.9990 chunk 90 optimal weight: 0.0050 chunk 8 optimal weight: 5.9990 chunk 31 optimal weight: 4.9990 chunk 50 optimal weight: 10.0000 chunk 54 optimal weight: 3.9990 chunk 32 optimal weight: 3.9990 chunk 67 optimal weight: 10.0000 chunk 62 optimal weight: 20.0000 chunk 63 optimal weight: 9.9990 overall best weight: 3.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.084152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.071698 restraints weight = 28267.730| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.070620 restraints weight = 38296.385| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3179 r_free = 0.3179 target = 0.070881 restraints weight = 37860.693| |-----------------------------------------------------------------------------| r_work (final): 0.3173 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.7559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 5526 Z= 0.343 Angle : 0.750 9.865 7654 Z= 0.442 Chirality : 0.046 0.149 1024 Planarity : 0.004 0.018 1110 Dihedral : 7.131 34.923 1110 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.45 % Allowed : 16.42 % Favored : 83.12 % Rotamer: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.00 (0.23), residues: 1102 helix: 0.89 (0.83), residues: 34 sheet: -1.38 (0.26), residues: 345 loop : -2.61 (0.21), residues: 723 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.722 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 13 average time/residue: 0.0485 time to fit residues: 2.0973 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 68 optimal weight: 1.9990 chunk 106 optimal weight: 10.0000 chunk 45 optimal weight: 4.9990 chunk 57 optimal weight: 8.9990 chunk 48 optimal weight: 3.9990 chunk 65 optimal weight: 9.9990 chunk 43 optimal weight: 5.9990 chunk 5 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 chunk 58 optimal weight: 10.0000 chunk 88 optimal weight: 0.8980 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.083984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.071712 restraints weight = 28342.071| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.070559 restraints weight = 37032.726| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.070387 restraints weight = 40869.474| |-----------------------------------------------------------------------------| r_work (final): 0.3163 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7506 moved from start: 0.8044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.030 5526 Z= 0.338 Angle : 0.738 11.038 7654 Z= 0.434 Chirality : 0.046 0.141 1024 Planarity : 0.004 0.017 1110 Dihedral : 7.281 37.796 1110 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 7.20 Ramachandran Plot: Outliers : 0.36 % Allowed : 16.97 % Favored : 82.67 % Rotamer: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.42 (0.23), residues: 1102 helix: 0.65 (0.87), residues: 34 sheet: -1.71 (0.27), residues: 341 loop : -2.88 (0.21), residues: 727 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 14 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 14 time to evaluate : 0.647 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 14 average time/residue: 0.0540 time to fit residues: 2.3616 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.641 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 23 optimal weight: 9.9990 chunk 105 optimal weight: 30.0000 chunk 48 optimal weight: 5.9990 chunk 89 optimal weight: 4.9990 chunk 27 optimal weight: 7.9990 chunk 25 optimal weight: 10.0000 chunk 20 optimal weight: 6.9990 chunk 2 optimal weight: 0.0870 chunk 12 optimal weight: 0.5980 chunk 46 optimal weight: 2.9990 chunk 32 optimal weight: 6.9990 overall best weight: 2.9364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.084146 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3180 r_free = 0.3180 target = 0.070718 restraints weight = 28289.116| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.069432 restraints weight = 41552.145| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3155 r_free = 0.3155 target = 0.069839 restraints weight = 38092.433| |-----------------------------------------------------------------------------| r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7535 moved from start: 0.8176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 5526 Z= 0.291 Angle : 0.690 10.830 7654 Z= 0.404 Chirality : 0.045 0.142 1024 Planarity : 0.003 0.017 1110 Dihedral : 6.869 33.136 1110 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 6.96 Ramachandran Plot: Outliers : 0.45 % Allowed : 17.06 % Favored : 82.49 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.49 (0.23), residues: 1102 helix: 0.68 (0.85), residues: 34 sheet: -1.88 (0.27), residues: 334 loop : -2.85 (0.21), residues: 734 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.590 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 13 average time/residue: 0.0530 time to fit residues: 2.2421 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 26 optimal weight: 4.9990 chunk 64 optimal weight: 9.9990 chunk 48 optimal weight: 4.9990 chunk 69 optimal weight: 4.9990 chunk 57 optimal weight: 7.9990 chunk 71 optimal weight: 1.9990 chunk 27 optimal weight: 1.9990 chunk 41 optimal weight: 20.0000 chunk 50 optimal weight: 8.9990 chunk 31 optimal weight: 7.9990 chunk 92 optimal weight: 6.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3447 r_free = 0.3447 target = 0.083334 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.070136 restraints weight = 28202.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.068846 restraints weight = 42274.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3143 r_free = 0.3143 target = 0.069331 restraints weight = 38596.762| |-----------------------------------------------------------------------------| r_work (final): 0.3134 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.8583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 5526 Z= 0.364 Angle : 0.771 11.638 7654 Z= 0.454 Chirality : 0.046 0.157 1024 Planarity : 0.004 0.020 1110 Dihedral : 7.549 38.187 1110 Min Nonbonded Distance : 2.377 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.45 % Allowed : 19.06 % Favored : 80.49 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.29 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.76 (0.23), residues: 1102 helix: 0.33 (0.85), residues: 34 sheet: -1.94 (0.27), residues: 330 loop : -3.11 (0.20), residues: 738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2204 Ramachandran restraints generated. 1102 Oldfield, 0 Emsley, 1102 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.617 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 13 average time/residue: 0.0550 time to fit residues: 2.2706 Evaluate side-chains 13 residues out of total 968 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 13 time to evaluate : 0.689 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 95 optimal weight: 0.9990 chunk 99 optimal weight: 7.9990 chunk 17 optimal weight: 1.9990 chunk 6 optimal weight: 2.9990 chunk 97 optimal weight: 6.9990 chunk 20 optimal weight: 6.9990 chunk 92 optimal weight: 0.0030 chunk 45 optimal weight: 6.9990 chunk 67 optimal weight: 7.9990 chunk 87 optimal weight: 8.9990 chunk 39 optimal weight: 8.9990 overall best weight: 2.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.084334 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.071020 restraints weight = 28369.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3143 r_free = 0.3143 target = 0.069336 restraints weight = 42668.215| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.069910 restraints weight = 40147.381| |-----------------------------------------------------------------------------| r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.8572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 5526 Z= 0.261 Angle : 0.660 10.462 7654 Z= 0.386 Chirality : 0.045 0.138 1024 Planarity : 0.003 0.015 1110 Dihedral : 6.662 36.243 1110 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.45 % Allowed : 16.33 % Favored : 83.21 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.09 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.65 (0.23), residues: 1102 helix: 0.56 (0.86), residues: 34 sheet: -1.99 (0.27), residues: 328 loop : -2.96 (0.21), residues: 740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.000 0.000 TRP A 119 PHE 0.000 0.000 PHE A 96 TYR 0.000 0.000 TYR A 48 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1531.99 seconds wall clock time: 27 minutes 48.70 seconds (1668.70 seconds total)