Starting phenix.real_space_refine on Wed Jun 26 02:24:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xzf_38794/06_2024/8xzf_38794.pdb" } resolution = 3.0 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= 0.005 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 73 5.16 5 C 5774 2.51 5 N 1534 2.21 5 O 1681 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "R TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 168": "NH1" <-> "NH2" Residue "R TYR 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 284": "OD1" <-> "OD2" Residue "R TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 20": "OD1" <-> "OD2" Residue "A PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 207": "OE1" <-> "OE2" Residue "A PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 231": "OD1" <-> "OD2" Residue "A PHE 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 298": "OE1" <-> "OE2" Residue "A PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 212": "OD1" <-> "OD2" Residue "B ASP 228": "OD1" <-> "OD2" Residue "B ASP 246": "OD1" <-> "OD2" Residue "B PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 62": "OD1" <-> "OD2" Residue "S ASP 73": "OD1" <-> "OD2" Residue "S PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 189": "OD1" <-> "OD2" Residue "S PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 208": "OE1" <-> "OE2" Residue "S TYR 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 4": "NH1" <-> "NH2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 9062 Number of models: 1 Model: "" Number of chains: 6 Chain: "R" Number of atoms: 2404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2404 Classifications: {'peptide': 303} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 11, 'TRANS': 291} Chain breaks: 1 Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 7 Chain: "A" Number of atoms: 1736 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1736 Classifications: {'peptide': 217} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 2, 'TRANS': 214} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "B" Number of atoms: 2595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2595 Classifications: {'peptide': 339} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 333} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 11 Chain: "G" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 444 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 4, 'TRANS': 53} Chain: "S" Number of atoms: 1774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1774 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "L" Number of atoms: 109 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 109 Classifications: {'peptide': 14} Modifications used: {'PEPT-D': 1} Link IDs: {'PTRANS': 3, 'TRANS': 10} Time building chain proxies: 5.23, per 1000 atoms: 0.58 Number of scatterers: 9062 At special positions: 0 Unit cell: (98.58, 132.06, 116.25, 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 73 16.00 O 1681 8.00 N 1534 7.00 C 5774 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS R 19 " - pdb=" SG CYS R 281 " distance=2.03 Simple disulfide: pdb=" SG CYS R 102 " - pdb=" SG CYS R 181 " distance=2.04 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS S 96 " distance=2.02 Simple disulfide: pdb=" SG CYS S 147 " - pdb=" SG CYS S 217 " distance=2.03 Simple disulfide: pdb=" SG CYS L 1 " - pdb=" SG CYS L 6 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 3.53 Conformation dependent library (CDL) restraints added in 1.7 seconds 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input residue name is d-peptide pdb=" CB MED L 11 " Number of C-beta restraints generated: 2170 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 14 sheets defined 37.7% alpha, 22.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.09 Creating SS restraints... Processing helix chain 'R' and resid 26 through 55 Proline residue: R 32 - end of helix Processing helix chain 'R' and resid 64 through 80 Processing helix chain 'R' and resid 81 through 91 removed outlier: 4.063A pdb=" N TRP R 85 " --> pdb=" O THR R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 98 through 132 Processing helix chain 'R' and resid 135 through 139 removed outlier: 3.536A pdb=" N ALA R 138 " --> pdb=" O VAL R 135 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ARG R 139 " --> pdb=" O ALA R 136 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 135 through 139' Processing helix chain 'R' and resid 146 through 161 Processing helix chain 'R' and resid 161 through 167 Processing helix chain 'R' and resid 193 through 211 removed outlier: 3.839A pdb=" N TRP R 197 " --> pdb=" O SER R 193 " (cutoff:3.500A) Processing helix chain 'R' and resid 211 through 232 Processing helix chain 'R' and resid 236 through 274 Proline residue: R 263 - end of helix Processing helix chain 'R' and resid 281 through 305 Proline residue: R 292 - end of helix removed outlier: 3.561A pdb=" N ASN R 301 " --> pdb=" O ILE R 297 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER R 302 " --> pdb=" O SER R 298 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS R 303 " --> pdb=" O TYR R 299 " (cutoff:3.500A) Processing helix chain 'R' and resid 305 through 310 Processing helix chain 'R' and resid 313 through 325 Processing helix chain 'A' and resid 6 through 31 Processing helix chain 'A' and resid 45 through 54 removed outlier: 3.593A pdb=" N LYS A 54 " --> pdb=" O VAL A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 216 removed outlier: 4.835A pdb=" N ILE A 212 " --> pdb=" O LYS A 209 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N HIS A 213 " --> pdb=" O LYS A 210 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 230 No H-bonds generated for 'chain 'A' and resid 228 through 230' Processing helix chain 'A' and resid 242 through 256 Processing helix chain 'A' and resid 257 through 260 removed outlier: 4.181A pdb=" N THR A 260 " --> pdb=" O LYS A 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 257 through 260' Processing helix chain 'A' and resid 270 through 279 removed outlier: 3.810A pdb=" N LYS A 279 " --> pdb=" O GLU A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 Processing helix chain 'A' and resid 295 through 309 removed outlier: 3.807A pdb=" N ALA A 301 " --> pdb=" O GLU A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 330 through 351 Processing helix chain 'B' and resid 3 through 24 Processing helix chain 'G' and resid 6 through 23 Processing helix chain 'G' and resid 29 through 43 Processing helix chain 'S' and resid 28 through 32 removed outlier: 3.519A pdb=" N PHE S 32 " --> pdb=" O PHE S 29 " (cutoff:3.500A) Processing helix chain 'S' and resid 74 through 76 No H-bonds generated for 'chain 'S' and resid 74 through 76' Processing helix chain 'S' and resid 87 through 91 Processing helix chain 'S' and resid 208 through 212 removed outlier: 3.769A pdb=" N VAL S 212 " --> pdb=" O ALA S 209 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'R' and resid 168 through 171 Processing sheet with id=AA2, first strand: chain 'A' and resid 185 through 190 removed outlier: 3.587A pdb=" N ALA A 220 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N ASN A 269 " --> pdb=" O PHE A 223 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VAL A 225 " --> pdb=" O ASN A 269 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 47 through 51 removed outlier: 6.440A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.742A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.836A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.679A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.566A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ALA B 208 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N THR B 221 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LEU B 210 " --> pdb=" O ARG B 219 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 229 through 232 removed outlier: 6.476A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.610A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N CYS B 294 " --> pdb=" O VAL B 307 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N VAL B 307 " --> pdb=" O CYS B 294 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N VAL B 296 " --> pdb=" O ALA B 305 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'S' and resid 3 through 7 Processing sheet with id=AB2, first strand: chain 'S' and resid 10 through 12 removed outlier: 6.926A pdb=" N MET S 34 " --> pdb=" O TYR S 50 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N TYR S 50 " --> pdb=" O MET S 34 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N TRP S 36 " --> pdb=" O VAL S 48 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 10 through 12 removed outlier: 3.939A pdb=" N PHE S 110 " --> pdb=" O ARG S 98 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'S' and resid 128 through 129 Processing sheet with id=AB5, first strand: chain 'S' and resid 134 through 136 removed outlier: 6.492A pdb=" N LEU S 162 " --> pdb=" O TYR S 178 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N TYR S 178 " --> pdb=" O LEU S 162 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N TRP S 164 " --> pdb=" O LEU S 176 " (cutoff:3.500A) 460 hydrogen bonds defined for protein. 1281 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: 2.73 Time building geometry restraints manager: 3.85 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: 2897 1.34 - 1.46: 2283 1.46 - 1.58: 3976 1.58 - 1.70: 0 1.70 - 1.83: 105 Bond restraints: 9261 Sorted by residual: bond pdb=" N MET B 325 " pdb=" CA MET B 325 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.20e-02 6.94e+03 9.99e+00 bond pdb=" N ILE B 37 " pdb=" CA ILE B 37 " ideal model delta sigma weight residual 1.460 1.495 -0.035 1.21e-02 6.83e+03 8.57e+00 bond pdb=" N TRP R 279 " pdb=" CA TRP R 279 " ideal model delta sigma weight residual 1.455 1.488 -0.033 1.17e-02 7.31e+03 8.00e+00 bond pdb=" N ILE A 253 " pdb=" CA ILE A 253 " ideal model delta sigma weight residual 1.460 1.493 -0.034 1.21e-02 6.83e+03 7.79e+00 bond pdb=" N VAL B 40 " pdb=" CA VAL B 40 " ideal model delta sigma weight residual 1.461 1.494 -0.033 1.19e-02 7.06e+03 7.77e+00 ... (remaining 9256 not shown) Histogram of bond angle deviations from ideal: 98.88 - 105.95: 158 105.95 - 113.02: 5018 113.02 - 120.09: 3268 120.09 - 127.17: 4008 127.17 - 134.24: 101 Bond angle restraints: 12553 Sorted by residual: angle pdb=" O ILE B 37 " pdb=" C ILE B 37 " pdb=" N ASP B 38 " ideal model delta sigma weight residual 121.83 127.09 -5.26 1.03e+00 9.43e-01 2.61e+01 angle pdb=" CA GLY B 41 " pdb=" C GLY B 41 " pdb=" O GLY B 41 " ideal model delta sigma weight residual 122.13 117.72 4.41 8.90e-01 1.26e+00 2.45e+01 angle pdb=" C ASN R 175 " pdb=" N THR R 176 " pdb=" CA THR R 176 " ideal model delta sigma weight residual 121.98 114.54 7.44 1.53e+00 4.27e-01 2.36e+01 angle pdb=" C ASP B 38 " pdb=" N PRO B 39 " pdb=" CA PRO B 39 " ideal model delta sigma weight residual 119.76 124.60 -4.84 1.03e+00 9.43e-01 2.21e+01 angle pdb=" N MET B 325 " pdb=" CA MET B 325 " pdb=" C MET B 325 " ideal model delta sigma weight residual 111.14 115.52 -4.38 1.08e+00 8.57e-01 1.65e+01 ... (remaining 12548 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 5013 17.86 - 35.71: 392 35.71 - 53.57: 48 53.57 - 71.43: 9 71.43 - 89.29: 9 Dihedral angle restraints: 5471 sinusoidal: 2104 harmonic: 3367 Sorted by residual: dihedral pdb=" CB CYS R 19 " pdb=" SG CYS R 19 " pdb=" SG CYS R 281 " pdb=" CB CYS R 281 " ideal model delta sinusoidal sigma weight residual -86.00 -5.21 -80.79 1 1.00e+01 1.00e-02 8.06e+01 dihedral pdb=" CB CYS S 22 " pdb=" SG CYS S 22 " pdb=" SG CYS S 96 " pdb=" CB CYS S 96 " ideal model delta sinusoidal sigma weight residual 93.00 149.27 -56.27 1 1.00e+01 1.00e-02 4.27e+01 dihedral pdb=" C ASP B 38 " pdb=" N ASP B 38 " pdb=" CA ASP B 38 " pdb=" CB ASP B 38 " ideal model delta harmonic sigma weight residual -122.60 -134.89 12.29 0 2.50e+00 1.60e-01 2.42e+01 ... (remaining 5468 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 1265 0.078 - 0.157: 150 0.157 - 0.235: 4 0.235 - 0.314: 0 0.314 - 0.392: 1 Chirality restraints: 1420 Sorted by residual: chirality pdb=" CA ASP B 38 " pdb=" N ASP B 38 " pdb=" C ASP B 38 " pdb=" CB ASP B 38 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.85e+00 chirality pdb=" CA LEU R 276 " pdb=" N LEU R 276 " pdb=" C LEU R 276 " pdb=" CB LEU R 276 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.17e-01 chirality pdb=" CA LEU R 277 " pdb=" N LEU R 277 " pdb=" C LEU R 277 " pdb=" CB LEU R 277 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.01e-01 ... (remaining 1417 not shown) Planarity restraints: 1582 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN R 175 " -0.014 2.00e-02 2.50e+03 2.66e-02 7.08e+00 pdb=" C ASN R 175 " 0.046 2.00e-02 2.50e+03 pdb=" O ASN R 175 " -0.016 2.00e-02 2.50e+03 pdb=" N THR R 176 " -0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN B 36 " -0.013 2.00e-02 2.50e+03 2.62e-02 6.89e+00 pdb=" C ASN B 36 " 0.045 2.00e-02 2.50e+03 pdb=" O ASN B 36 " -0.017 2.00e-02 2.50e+03 pdb=" N ILE B 37 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER S 71 " -0.011 2.00e-02 2.50e+03 2.24e-02 5.04e+00 pdb=" C SER S 71 " 0.039 2.00e-02 2.50e+03 pdb=" O SER S 71 " -0.015 2.00e-02 2.50e+03 pdb=" N ARG S 72 " -0.013 2.00e-02 2.50e+03 ... (remaining 1579 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 137 2.65 - 3.21: 8439 3.21 - 3.78: 14543 3.78 - 4.34: 20945 4.34 - 4.90: 34663 Nonbonded interactions: 78727 Sorted by model distance: nonbonded pdb=" OE2 GLU A 8 " pdb=" OH TYR S 163 " model vdw 2.091 2.440 nonbonded pdb=" OG1 THR B 274 " pdb=" O VAL B 315 " model vdw 2.093 2.440 nonbonded pdb=" O ARG B 68 " pdb=" OG SER B 84 " model vdw 2.144 2.440 nonbonded pdb=" OH TYR A 290 " pdb=" O SER A 293 " model vdw 2.231 2.440 nonbonded pdb=" O GLN R 318 " pdb=" OG SER R 322 " model vdw 2.257 2.440 ... (remaining 78722 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 1.080 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: 2.680 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 27.350 Find NCS groups from input model: 0.280 Set up NCS constraints: 0.040 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:12.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 43.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.065 9261 Z= 0.450 Angle : 0.717 8.320 12553 Z= 0.426 Chirality : 0.049 0.392 1420 Planarity : 0.004 0.052 1582 Dihedral : 12.981 89.287 3286 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.30 % Favored : 95.52 % Rotamer: Outliers : 0.51 % Allowed : 4.60 % Favored : 94.89 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 2.86 % 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: -2.36 (0.22), residues: 1139 helix: -1.03 (0.22), residues: 407 sheet: -1.41 (0.28), residues: 297 loop : -2.01 (0.27), residues: 435 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP B 63 HIS 0.003 0.001 HIS B 91 PHE 0.022 0.002 PHE B 151 TYR 0.017 0.002 TYR S 103 ARG 0.006 0.001 ARG B 150 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 164 time to evaluate : 1.063 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 289 GLU cc_start: 0.7409 (mp0) cc_final: 0.7040 (pm20) REVERT: B 124 TYR cc_start: 0.8682 (m-80) cc_final: 0.8464 (m-80) REVERT: B 130 GLU cc_start: 0.7823 (mp0) cc_final: 0.7470 (mp0) REVERT: B 256 ARG cc_start: 0.7682 (mtm180) cc_final: 0.7426 (mtm-85) REVERT: S 83 MET cc_start: 0.8734 (mtm) cc_final: 0.8488 (mtp) outliers start: 5 outliers final: 0 residues processed: 169 average time/residue: 1.3909 time to fit residues: 248.2559 Evaluate side-chains 134 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 134 time to evaluate : 0.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 95 optimal weight: 0.5980 chunk 85 optimal weight: 10.0000 chunk 47 optimal weight: 1.9990 chunk 29 optimal weight: 0.7980 chunk 57 optimal weight: 0.9980 chunk 45 optimal weight: 0.9990 chunk 88 optimal weight: 0.9990 chunk 34 optimal weight: 7.9990 chunk 53 optimal weight: 9.9990 chunk 65 optimal weight: 0.7980 chunk 102 optimal weight: 1.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 46 ASN R 112 ASN A 213 HIS B 259 GLN B 340 ASN G 59 ASN S 182 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7735 moved from start: 0.1433 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 9261 Z= 0.209 Angle : 0.574 7.829 12553 Z= 0.302 Chirality : 0.042 0.143 1420 Planarity : 0.004 0.044 1582 Dihedral : 4.680 22.337 1263 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.60 % Favored : 96.31 % Rotamer: Outliers : 2.04 % Allowed : 12.05 % Favored : 85.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.96 (0.24), residues: 1139 helix: 0.51 (0.25), residues: 407 sheet: -0.82 (0.29), residues: 279 loop : -1.49 (0.27), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 169 HIS 0.005 0.001 HIS R 278 PHE 0.012 0.001 PHE L 14 TYR 0.016 0.001 TYR R 299 ARG 0.006 0.000 ARG A 313 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 137 time to evaluate : 1.021 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 198 GLU cc_start: 0.6554 (OUTLIER) cc_final: 0.6346 (pm20) REVERT: R 235 GLU cc_start: 0.7552 (OUTLIER) cc_final: 0.6814 (mm-30) REVERT: A 29 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.7747 (tppt) REVERT: A 289 GLU cc_start: 0.7402 (mp0) cc_final: 0.6957 (pm20) REVERT: B 44 GLN cc_start: 0.8446 (mt0) cc_final: 0.8151 (mt0) REVERT: B 96 ARG cc_start: 0.7936 (mtt180) cc_final: 0.7703 (mpt-90) REVERT: B 124 TYR cc_start: 0.8601 (m-80) cc_final: 0.8322 (m-80) REVERT: B 130 GLU cc_start: 0.7735 (mp0) cc_final: 0.7375 (mp0) REVERT: B 135 VAL cc_start: 0.8858 (t) cc_final: 0.8652 (p) REVERT: B 256 ARG cc_start: 0.7609 (mtm180) cc_final: 0.7357 (mtm-85) REVERT: G 52 THR cc_start: 0.8340 (m) cc_final: 0.8034 (p) outliers start: 20 outliers final: 7 residues processed: 147 average time/residue: 1.5125 time to fit residues: 234.4730 Evaluate side-chains 135 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 125 time to evaluate : 0.804 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 169 THR Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain B residue 78 LYS Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 57 optimal weight: 4.9990 chunk 31 optimal weight: 0.7980 chunk 85 optimal weight: 9.9990 chunk 69 optimal weight: 5.9990 chunk 28 optimal weight: 2.9990 chunk 102 optimal weight: 0.0040 chunk 111 optimal weight: 0.3980 chunk 91 optimal weight: 2.9990 chunk 101 optimal weight: 4.9990 chunk 35 optimal weight: 0.9980 chunk 82 optimal weight: 2.9990 overall best weight: 1.0394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN B 340 ASN G 59 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.1683 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 9261 Z= 0.230 Angle : 0.561 8.333 12553 Z= 0.293 Chirality : 0.042 0.141 1420 Planarity : 0.004 0.051 1582 Dihedral : 4.519 21.669 1263 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 2.35 % Allowed : 14.40 % Favored : 83.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.25), residues: 1139 helix: 1.14 (0.26), residues: 402 sheet: -0.57 (0.29), residues: 281 loop : -1.17 (0.28), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 82 HIS 0.004 0.001 HIS R 278 PHE 0.012 0.001 PHE B 151 TYR 0.013 0.001 TYR S 178 ARG 0.006 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 128 time to evaluate : 1.047 Fit side-chains revert: symmetry clash REVERT: R 198 GLU cc_start: 0.6545 (OUTLIER) cc_final: 0.6298 (pm20) REVERT: R 235 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.6724 (mm-30) REVERT: R 271 TYR cc_start: 0.7437 (t80) cc_final: 0.6768 (t80) REVERT: A 29 LYS cc_start: 0.8171 (OUTLIER) cc_final: 0.7786 (tppt) REVERT: A 276 GLU cc_start: 0.6906 (pp20) cc_final: 0.6682 (pp20) REVERT: A 289 GLU cc_start: 0.7310 (mp0) cc_final: 0.6871 (pm20) REVERT: A 313 ARG cc_start: 0.8006 (mtt90) cc_final: 0.7662 (mtt90) REVERT: B 124 TYR cc_start: 0.8625 (m-80) cc_final: 0.8384 (m-80) REVERT: B 130 GLU cc_start: 0.7804 (mp0) cc_final: 0.7444 (mp0) REVERT: B 256 ARG cc_start: 0.7583 (mtm180) cc_final: 0.7344 (mtm-85) REVERT: G 52 THR cc_start: 0.8316 (m) cc_final: 0.8058 (p) REVERT: S 233 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7786 (mp) outliers start: 23 outliers final: 8 residues processed: 143 average time/residue: 1.4322 time to fit residues: 216.6120 Evaluate side-chains 136 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 124 time to evaluate : 1.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 244 ARG Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain S residue 233 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 9.9990 chunk 77 optimal weight: 0.4980 chunk 53 optimal weight: 0.9990 chunk 11 optimal weight: 1.9990 chunk 49 optimal weight: 0.4980 chunk 69 optimal weight: 0.9980 chunk 103 optimal weight: 0.8980 chunk 109 optimal weight: 10.0000 chunk 97 optimal weight: 0.2980 chunk 29 optimal weight: 0.9990 chunk 90 optimal weight: 2.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 moved from start: 0.1983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 9261 Z= 0.176 Angle : 0.530 7.701 12553 Z= 0.277 Chirality : 0.041 0.166 1420 Planarity : 0.004 0.051 1582 Dihedral : 4.265 21.767 1263 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.06 % Allowed : 13.99 % Favored : 82.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.25), residues: 1139 helix: 1.51 (0.26), residues: 403 sheet: -0.36 (0.29), residues: 280 loop : -1.04 (0.29), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 169 HIS 0.004 0.001 HIS R 278 PHE 0.010 0.001 PHE B 151 TYR 0.020 0.001 TYR R 271 ARG 0.004 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 132 time to evaluate : 1.083 Fit side-chains REVERT: R 162 MET cc_start: 0.7816 (OUTLIER) cc_final: 0.7577 (mmt) REVERT: R 165 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6449 (tpt) REVERT: R 198 GLU cc_start: 0.6572 (OUTLIER) cc_final: 0.6328 (pm20) REVERT: R 235 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.6929 (mm-30) REVERT: R 262 MET cc_start: 0.7056 (tpt) cc_final: 0.6849 (tpt) REVERT: R 271 TYR cc_start: 0.7254 (t80) cc_final: 0.6777 (t80) REVERT: A 29 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7740 (tppt) REVERT: A 243 MET cc_start: 0.7845 (tpp) cc_final: 0.7471 (tpp) REVERT: A 246 SER cc_start: 0.8422 (OUTLIER) cc_final: 0.7862 (p) REVERT: A 247 MET cc_start: 0.8266 (mtp) cc_final: 0.7752 (mtt) REVERT: A 275 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7097 (pt0) REVERT: A 289 GLU cc_start: 0.7294 (mp0) cc_final: 0.6729 (pm20) REVERT: A 313 ARG cc_start: 0.7961 (mtt90) cc_final: 0.7638 (mtt90) REVERT: B 124 TYR cc_start: 0.8586 (m-80) cc_final: 0.8268 (m-80) REVERT: B 130 GLU cc_start: 0.7816 (mp0) cc_final: 0.7496 (mp0) REVERT: B 256 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7292 (mtm-85) REVERT: G 52 THR cc_start: 0.8329 (m) cc_final: 0.8125 (p) REVERT: S 208 GLU cc_start: 0.7120 (mp0) cc_final: 0.6787 (mp0) REVERT: S 233 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7719 (mp) outliers start: 30 outliers final: 8 residues processed: 150 average time/residue: 1.4288 time to fit residues: 226.5770 Evaluate side-chains 140 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 124 time to evaluate : 0.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 244 ARG Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 233 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 62 optimal weight: 0.9980 chunk 1 optimal weight: 0.4980 chunk 81 optimal weight: 7.9990 chunk 45 optimal weight: 8.9990 chunk 93 optimal weight: 0.8980 chunk 75 optimal weight: 7.9990 chunk 0 optimal weight: 0.9990 chunk 55 optimal weight: 4.9990 chunk 98 optimal weight: 3.9990 chunk 27 optimal weight: 0.8980 chunk 36 optimal weight: 3.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN B 340 ASN G 59 ASN S 77 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.2096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 9261 Z= 0.198 Angle : 0.531 8.658 12553 Z= 0.278 Chirality : 0.041 0.163 1420 Planarity : 0.004 0.052 1582 Dihedral : 4.215 20.351 1263 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 2.96 % Allowed : 16.24 % Favored : 80.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.25), residues: 1139 helix: 1.66 (0.26), residues: 403 sheet: -0.24 (0.29), residues: 280 loop : -0.94 (0.29), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.003 0.001 HIS R 278 PHE 0.011 0.001 PHE A 189 TYR 0.019 0.001 TYR R 271 ARG 0.008 0.000 ARG S 190 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 134 time to evaluate : 0.996 Fit side-chains REVERT: R 101 PHE cc_start: 0.6021 (OUTLIER) cc_final: 0.5458 (m-10) REVERT: R 162 MET cc_start: 0.7827 (OUTLIER) cc_final: 0.7590 (mmt) REVERT: R 165 MET cc_start: 0.7370 (OUTLIER) cc_final: 0.6465 (tpt) REVERT: R 198 GLU cc_start: 0.6618 (OUTLIER) cc_final: 0.6407 (pm20) REVERT: R 235 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.6874 (mm-30) REVERT: R 271 TYR cc_start: 0.7151 (t80) cc_final: 0.6676 (t80) REVERT: A 243 MET cc_start: 0.7845 (tpp) cc_final: 0.7420 (tpp) REVERT: A 246 SER cc_start: 0.8425 (OUTLIER) cc_final: 0.7859 (p) REVERT: A 247 MET cc_start: 0.8267 (mtp) cc_final: 0.7752 (mtt) REVERT: A 275 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7077 (pt0) REVERT: A 289 GLU cc_start: 0.7188 (mp0) cc_final: 0.6666 (pm20) REVERT: A 313 ARG cc_start: 0.7974 (mtt90) cc_final: 0.7604 (mmt-90) REVERT: B 124 TYR cc_start: 0.8552 (m-80) cc_final: 0.8264 (m-80) REVERT: B 130 GLU cc_start: 0.7852 (mp0) cc_final: 0.7510 (mp0) REVERT: B 256 ARG cc_start: 0.7542 (mtm180) cc_final: 0.7239 (mtm-85) REVERT: G 52 THR cc_start: 0.8350 (m) cc_final: 0.8125 (p) outliers start: 29 outliers final: 11 residues processed: 151 average time/residue: 1.3850 time to fit residues: 221.6865 Evaluate side-chains 146 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 128 time to evaluate : 1.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 186 SER Chi-restraints excluded: chain R residue 197 TRP Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain S residue 83 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 98 optimal weight: 0.9990 chunk 21 optimal weight: 2.9990 chunk 64 optimal weight: 5.9990 chunk 26 optimal weight: 1.9990 chunk 109 optimal weight: 2.9990 chunk 90 optimal weight: 3.9990 chunk 50 optimal weight: 1.9990 chunk 9 optimal weight: 3.9990 chunk 36 optimal weight: 0.9990 chunk 57 optimal weight: 0.1980 chunk 105 optimal weight: 4.9990 overall best weight: 1.2388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.2060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 9261 Z= 0.247 Angle : 0.553 8.265 12553 Z= 0.287 Chirality : 0.042 0.164 1420 Planarity : 0.004 0.051 1582 Dihedral : 4.342 20.452 1263 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.58 % Allowed : 15.53 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.25), residues: 1139 helix: 1.67 (0.27), residues: 402 sheet: -0.16 (0.29), residues: 280 loop : -0.91 (0.29), residues: 457 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.003 0.001 HIS B 91 PHE 0.017 0.001 PHE A 189 TYR 0.017 0.001 TYR R 271 ARG 0.005 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 164 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 129 time to evaluate : 0.821 Fit side-chains REVERT: R 101 PHE cc_start: 0.6091 (OUTLIER) cc_final: 0.5512 (m-10) REVERT: R 162 MET cc_start: 0.7850 (OUTLIER) cc_final: 0.7607 (mmt) REVERT: R 165 MET cc_start: 0.7389 (OUTLIER) cc_final: 0.6504 (tpt) REVERT: R 198 GLU cc_start: 0.6612 (OUTLIER) cc_final: 0.6402 (pm20) REVERT: R 217 MET cc_start: 0.7595 (mtp) cc_final: 0.7372 (mtp) REVERT: R 235 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.6780 (mm-30) REVERT: R 271 TYR cc_start: 0.7058 (t80) cc_final: 0.6580 (t80) REVERT: A 29 LYS cc_start: 0.8123 (OUTLIER) cc_final: 0.7804 (tppt) REVERT: A 247 MET cc_start: 0.8261 (mtp) cc_final: 0.7782 (mtt) REVERT: A 275 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7075 (pt0) REVERT: A 289 GLU cc_start: 0.7207 (mp0) cc_final: 0.6655 (pm20) REVERT: A 313 ARG cc_start: 0.7968 (mtt90) cc_final: 0.7267 (ptp-110) REVERT: B 124 TYR cc_start: 0.8573 (m-80) cc_final: 0.8250 (m-80) REVERT: B 130 GLU cc_start: 0.7839 (mp0) cc_final: 0.7494 (mp0) REVERT: B 256 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7265 (mtm-85) REVERT: G 52 THR cc_start: 0.8387 (m) cc_final: 0.8123 (p) REVERT: S 180 MET cc_start: 0.8500 (ttp) cc_final: 0.8290 (tmm) outliers start: 35 outliers final: 15 residues processed: 151 average time/residue: 1.2775 time to fit residues: 205.1133 Evaluate side-chains 146 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 124 time to evaluate : 1.042 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 186 SER Chi-restraints excluded: chain R residue 197 TRP Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 295 THR Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 143 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 12 optimal weight: 0.9980 chunk 62 optimal weight: 0.9980 chunk 79 optimal weight: 4.9990 chunk 61 optimal weight: 0.7980 chunk 92 optimal weight: 5.9990 chunk 108 optimal weight: 0.9990 chunk 68 optimal weight: 0.9990 chunk 66 optimal weight: 2.9990 chunk 50 optimal weight: 0.9980 chunk 67 optimal weight: 0.9990 chunk 43 optimal weight: 3.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.2147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 9261 Z= 0.208 Angle : 0.537 8.110 12553 Z= 0.279 Chirality : 0.041 0.154 1420 Planarity : 0.004 0.050 1582 Dihedral : 4.319 28.876 1263 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 9.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 3.37 % Allowed : 15.83 % Favored : 80.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.25), residues: 1139 helix: 1.72 (0.26), residues: 403 sheet: -0.12 (0.30), residues: 280 loop : -0.93 (0.29), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.003 0.001 HIS R 278 PHE 0.013 0.001 PHE A 189 TYR 0.018 0.001 TYR R 185 ARG 0.005 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 130 time to evaluate : 0.984 Fit side-chains REVERT: R 101 PHE cc_start: 0.6087 (OUTLIER) cc_final: 0.5515 (m-10) REVERT: R 162 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.7593 (mmt) REVERT: R 165 MET cc_start: 0.7381 (OUTLIER) cc_final: 0.6535 (tpt) REVERT: R 198 GLU cc_start: 0.6304 (OUTLIER) cc_final: 0.5947 (pm20) REVERT: R 217 MET cc_start: 0.7553 (mtp) cc_final: 0.7297 (mtp) REVERT: R 235 GLU cc_start: 0.7697 (OUTLIER) cc_final: 0.6910 (mm-30) REVERT: R 262 MET cc_start: 0.7087 (tpt) cc_final: 0.6876 (tpt) REVERT: R 271 TYR cc_start: 0.7106 (t80) cc_final: 0.6645 (t80) REVERT: A 29 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7814 (tppt) REVERT: A 247 MET cc_start: 0.8240 (mtp) cc_final: 0.7774 (mtt) REVERT: A 275 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7074 (pt0) REVERT: A 289 GLU cc_start: 0.7198 (mp0) cc_final: 0.6651 (pm20) REVERT: A 313 ARG cc_start: 0.7954 (mtt90) cc_final: 0.7589 (mmt-90) REVERT: B 124 TYR cc_start: 0.8571 (m-80) cc_final: 0.8267 (m-80) REVERT: B 130 GLU cc_start: 0.7828 (mp0) cc_final: 0.7498 (mp0) REVERT: B 237 ASN cc_start: 0.8296 (p0) cc_final: 0.8042 (p0) REVERT: B 256 ARG cc_start: 0.7551 (mtm180) cc_final: 0.7253 (mtm-85) REVERT: G 52 THR cc_start: 0.8380 (m) cc_final: 0.8125 (p) REVERT: S 171 GLN cc_start: 0.7916 (OUTLIER) cc_final: 0.7603 (mt0) REVERT: S 180 MET cc_start: 0.8568 (ttp) cc_final: 0.8349 (tmm) outliers start: 33 outliers final: 14 residues processed: 151 average time/residue: 1.3431 time to fit residues: 215.0194 Evaluate side-chains 149 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 127 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 113 MET Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 186 SER Chi-restraints excluded: chain R residue 197 TRP Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 171 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 65 optimal weight: 5.9990 chunk 32 optimal weight: 0.6980 chunk 21 optimal weight: 2.9990 chunk 69 optimal weight: 0.9990 chunk 74 optimal weight: 6.9990 chunk 53 optimal weight: 8.9990 chunk 10 optimal weight: 1.9990 chunk 85 optimal weight: 0.8980 chunk 99 optimal weight: 0.8980 chunk 104 optimal weight: 2.9990 chunk 95 optimal weight: 0.7980 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 0.2250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 9261 Z= 0.194 Angle : 0.533 8.370 12553 Z= 0.275 Chirality : 0.041 0.166 1420 Planarity : 0.004 0.050 1582 Dihedral : 4.220 20.235 1263 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 2.76 % Allowed : 16.34 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.25), residues: 1139 helix: 1.76 (0.26), residues: 403 sheet: -0.11 (0.29), residues: 288 loop : -0.90 (0.30), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.002 0.001 HIS B 91 PHE 0.012 0.001 PHE A 189 TYR 0.018 0.001 TYR R 185 ARG 0.006 0.000 ARG B 197 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 132 time to evaluate : 1.064 Fit side-chains REVERT: R 101 PHE cc_start: 0.6056 (OUTLIER) cc_final: 0.5486 (m-10) REVERT: R 162 MET cc_start: 0.7829 (OUTLIER) cc_final: 0.7578 (mmt) REVERT: R 165 MET cc_start: 0.7367 (OUTLIER) cc_final: 0.6512 (tpt) REVERT: R 198 GLU cc_start: 0.6244 (OUTLIER) cc_final: 0.5930 (pm20) REVERT: R 217 MET cc_start: 0.7523 (mtp) cc_final: 0.7246 (mtp) REVERT: R 235 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.6935 (mm-30) REVERT: R 271 TYR cc_start: 0.7116 (t80) cc_final: 0.6650 (t80) REVERT: A 29 LYS cc_start: 0.8099 (OUTLIER) cc_final: 0.7820 (tppt) REVERT: A 246 SER cc_start: 0.8416 (OUTLIER) cc_final: 0.7850 (p) REVERT: A 247 MET cc_start: 0.8241 (mtp) cc_final: 0.7724 (mtt) REVERT: A 275 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7124 (pt0) REVERT: A 313 ARG cc_start: 0.7934 (mtt90) cc_final: 0.7573 (mmt-90) REVERT: B 124 TYR cc_start: 0.8560 (m-80) cc_final: 0.8237 (m-80) REVERT: B 130 GLU cc_start: 0.7841 (mp0) cc_final: 0.7456 (mp0) REVERT: B 237 ASN cc_start: 0.8285 (p0) cc_final: 0.8039 (p0) REVERT: B 256 ARG cc_start: 0.7539 (mtm180) cc_final: 0.7251 (mtm-85) REVERT: G 52 THR cc_start: 0.8366 (m) cc_final: 0.8136 (p) REVERT: S 171 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.7566 (mt0) outliers start: 27 outliers final: 13 residues processed: 144 average time/residue: 1.3662 time to fit residues: 208.5687 Evaluate side-chains 150 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 128 time to evaluate : 1.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 113 MET Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 197 TRP Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 232 ILE Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 171 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 8.9990 chunk 104 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 44 optimal weight: 7.9990 chunk 79 optimal weight: 5.9990 chunk 31 optimal weight: 0.0870 chunk 91 optimal weight: 3.9990 chunk 95 optimal weight: 0.9980 chunk 66 optimal weight: 0.7980 chunk 107 optimal weight: 6.9990 chunk 65 optimal weight: 0.6980 overall best weight: 0.9160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 0.2278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 9261 Z= 0.204 Angle : 0.556 12.833 12553 Z= 0.285 Chirality : 0.042 0.204 1420 Planarity : 0.004 0.050 1582 Dihedral : 4.275 32.564 1263 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 9.42 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.78 % Favored : 96.14 % Rotamer: Outliers : 2.86 % Allowed : 16.85 % Favored : 80.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.25), residues: 1139 helix: 1.75 (0.27), residues: 403 sheet: -0.11 (0.30), residues: 288 loop : -0.88 (0.30), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 82 HIS 0.003 0.001 HIS B 91 PHE 0.012 0.001 PHE A 189 TYR 0.024 0.001 TYR R 185 ARG 0.008 0.000 ARG S 190 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 130 time to evaluate : 1.037 Fit side-chains REVERT: R 101 PHE cc_start: 0.6051 (OUTLIER) cc_final: 0.5485 (m-10) REVERT: R 162 MET cc_start: 0.7828 (OUTLIER) cc_final: 0.7573 (mmt) REVERT: R 165 MET cc_start: 0.7351 (OUTLIER) cc_final: 0.6492 (tpt) REVERT: R 198 GLU cc_start: 0.6136 (OUTLIER) cc_final: 0.5865 (pm20) REVERT: R 217 MET cc_start: 0.7508 (mtp) cc_final: 0.7231 (mtp) REVERT: R 235 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.6939 (mm-30) REVERT: R 271 TYR cc_start: 0.7104 (t80) cc_final: 0.6642 (t80) REVERT: A 29 LYS cc_start: 0.8097 (OUTLIER) cc_final: 0.7826 (tppt) REVERT: A 246 SER cc_start: 0.8419 (OUTLIER) cc_final: 0.7846 (p) REVERT: A 247 MET cc_start: 0.8229 (mtp) cc_final: 0.7713 (mtt) REVERT: A 275 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7111 (pt0) REVERT: A 313 ARG cc_start: 0.7923 (mtt90) cc_final: 0.7220 (ptp-110) REVERT: B 124 TYR cc_start: 0.8558 (m-80) cc_final: 0.8245 (m-80) REVERT: B 130 GLU cc_start: 0.7838 (mp0) cc_final: 0.7489 (mp0) REVERT: B 237 ASN cc_start: 0.8295 (p0) cc_final: 0.8034 (p0) REVERT: B 256 ARG cc_start: 0.7545 (mtm180) cc_final: 0.7257 (mtm-85) REVERT: G 52 THR cc_start: 0.8351 (m) cc_final: 0.8135 (p) REVERT: S 171 GLN cc_start: 0.7821 (OUTLIER) cc_final: 0.7547 (mt0) outliers start: 28 outliers final: 13 residues processed: 144 average time/residue: 1.2888 time to fit residues: 198.1350 Evaluate side-chains 146 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 124 time to evaluate : 1.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 113 MET Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 197 TRP Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 294 ASN Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 171 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 50 optimal weight: 1.9990 chunk 74 optimal weight: 1.9990 chunk 112 optimal weight: 0.9980 chunk 103 optimal weight: 2.9990 chunk 89 optimal weight: 3.9990 chunk 9 optimal weight: 3.9990 chunk 69 optimal weight: 0.9990 chunk 54 optimal weight: 0.6980 chunk 71 optimal weight: 1.9990 chunk 95 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.2256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 9261 Z= 0.224 Angle : 0.537 8.491 12553 Z= 0.278 Chirality : 0.042 0.159 1420 Planarity : 0.004 0.051 1582 Dihedral : 4.267 25.399 1263 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.95 % Favored : 95.96 % Rotamer: Outliers : 2.55 % Allowed : 16.96 % Favored : 80.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.25), residues: 1139 helix: 1.76 (0.27), residues: 402 sheet: -0.10 (0.30), residues: 288 loop : -0.85 (0.30), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 82 HIS 0.003 0.001 HIS B 91 PHE 0.012 0.001 PHE A 189 TYR 0.026 0.002 TYR R 185 ARG 0.005 0.000 ARG A 24 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2278 Ramachandran restraints generated. 1139 Oldfield, 0 Emsley, 1139 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 127 time to evaluate : 1.210 Fit side-chains REVERT: R 101 PHE cc_start: 0.6075 (OUTLIER) cc_final: 0.5513 (m-10) REVERT: R 162 MET cc_start: 0.7829 (OUTLIER) cc_final: 0.7571 (mmt) REVERT: R 165 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6488 (tpt) REVERT: R 198 GLU cc_start: 0.6075 (OUTLIER) cc_final: 0.5841 (pm20) REVERT: R 217 MET cc_start: 0.7540 (mtp) cc_final: 0.7267 (mtp) REVERT: R 235 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.6846 (mm-30) REVERT: R 271 TYR cc_start: 0.7118 (t80) cc_final: 0.6650 (t80) REVERT: A 29 LYS cc_start: 0.8104 (OUTLIER) cc_final: 0.7841 (tppt) REVERT: A 247 MET cc_start: 0.8233 (mtp) cc_final: 0.7770 (mtt) REVERT: A 275 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7120 (pt0) REVERT: A 313 ARG cc_start: 0.7954 (mtt90) cc_final: 0.7248 (ptp-110) REVERT: B 124 TYR cc_start: 0.8565 (m-80) cc_final: 0.8246 (m-80) REVERT: B 130 GLU cc_start: 0.7827 (mp0) cc_final: 0.7491 (mp0) REVERT: B 237 ASN cc_start: 0.8306 (p0) cc_final: 0.8037 (p0) REVERT: B 256 ARG cc_start: 0.7547 (mtm180) cc_final: 0.7263 (mtm-85) REVERT: G 21 MET cc_start: 0.6469 (ptm) cc_final: 0.5951 (mpm) REVERT: G 52 THR cc_start: 0.8359 (m) cc_final: 0.8139 (p) REVERT: S 171 GLN cc_start: 0.7847 (OUTLIER) cc_final: 0.7578 (mt0) REVERT: S 222 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7740 (mt-10) outliers start: 25 outliers final: 13 residues processed: 140 average time/residue: 1.2753 time to fit residues: 190.1129 Evaluate side-chains 146 residues out of total 994 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 125 time to evaluate : 1.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 80 VAL Chi-restraints excluded: chain R residue 101 PHE Chi-restraints excluded: chain R residue 113 MET Chi-restraints excluded: chain R residue 162 MET Chi-restraints excluded: chain R residue 165 MET Chi-restraints excluded: chain R residue 179 VAL Chi-restraints excluded: chain R residue 198 GLU Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 252 VAL Chi-restraints excluded: chain A residue 29 LYS Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 246 SER Chi-restraints excluded: chain A residue 275 GLU Chi-restraints excluded: chain A residue 315 ASP Chi-restraints excluded: chain A residue 332 VAL Chi-restraints excluded: chain B residue 112 VAL Chi-restraints excluded: chain B residue 340 ASN Chi-restraints excluded: chain S residue 83 MET Chi-restraints excluded: chain S residue 143 VAL Chi-restraints excluded: chain S residue 171 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 82 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 24 optimal weight: 0.7980 chunk 89 optimal weight: 3.9990 chunk 37 optimal weight: 7.9990 chunk 92 optimal weight: 0.6980 chunk 11 optimal weight: 2.9990 chunk 16 optimal weight: 0.8980 chunk 78 optimal weight: 0.9980 chunk 5 optimal weight: 0.9990 chunk 64 optimal weight: 1.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 294 ASN B 340 ASN G 59 ASN S 3 GLN S 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.109535 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.088776 restraints weight = 14462.949| |-----------------------------------------------------------------------------| r_work (start): 0.3256 rms_B_bonded: 1.75 r_work: 0.3157 rms_B_bonded: 2.18 restraints_weight: 0.5000 r_work: 0.3034 rms_B_bonded: 3.63 restraints_weight: 0.2500 r_work (final): 0.3034 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.2328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 9261 Z= 0.200 Angle : 0.543 10.132 12553 Z= 0.278 Chirality : 0.041 0.159 1420 Planarity : 0.004 0.051 1582 Dihedral : 4.347 45.967 1263 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 9.25 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.86 % Favored : 96.05 % Rotamer: Outliers : 2.25 % Allowed : 17.57 % Favored : 80.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.86 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.25), residues: 1139 helix: 1.78 (0.27), residues: 403 sheet: -0.08 (0.30), residues: 288 loop : -0.88 (0.30), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.002 0.001 HIS B 91 PHE 0.012 0.001 PHE A 189 TYR 0.021 0.001 TYR R 185 ARG 0.005 0.000 ARG B 214 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3973.33 seconds wall clock time: 69 minutes 51.39 seconds (4191.39 seconds total)