Starting phenix.real_space_refine on Sun Apr 7 01:08:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ki0_22882/04_2024/7ki0_22882_updated.pdb" } resolution = 2.5 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= -0.000 sd= 0.004 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 54 5.16 5 C 5838 2.51 5 N 1588 2.21 5 O 1762 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 27": "OE1" <-> "OE2" Residue "A PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "B GLU 12": "OE1" <-> "OE2" Residue "B ARG 129": "NH1" <-> "NH2" Residue "B GLU 215": "OE1" <-> "OE2" Residue "G GLU 47": "OE1" <-> "OE2" Residue "N TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 34": "OE1" <-> "OE2" Residue "R GLU 41": "OE1" <-> "OE2" Residue "R ARG 48": "NH1" <-> "NH2" Residue "R ARG 64": "NH1" <-> "NH2" Residue "R GLU 68": "OE1" <-> "OE2" Residue "R ARG 102": "NH1" <-> "NH2" Residue "R GLU 125": "OE1" <-> "OE2" Residue "R GLU 128": "OE1" <-> "OE2" Residue "R GLU 139": "OE1" <-> "OE2" Residue "R TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 227": "NH1" <-> "NH2" Residue "R ARG 326": "NH1" <-> "NH2" Residue "R GLU 364": "OE1" <-> "OE2" Residue "R GLU 412": "OE1" <-> "OE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 9242 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 1742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1742 Classifications: {'peptide': 209} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain breaks: 3 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 2600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2600 Classifications: {'peptide': 338} Link IDs: {'PTRANS': 5, 'TRANS': 332} Chain: "G" Number of atoms: 429 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 429 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 4, 'TRANS': 51} Chain: "N" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 961 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "P" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 236 Classifications: {'peptide': 30} Link IDs: {'TRANS': 29} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AIB:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 3175 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3175 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 14, 'TRANS': 369} Chain breaks: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "P" Number of atoms: 20 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 20 Unusual residues: {'WF1': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'WF1:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "A" Number of atoms: 20 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 20 Classifications: {'water': 20} Link IDs: {None: 19} Chain: "B" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 37 Classifications: {'water': 37} Link IDs: {None: 36} Chain: "N" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "P" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 16 Classifications: {'water': 16} Link IDs: {None: 15} Time building chain proxies: 5.41, per 1000 atoms: 0.59 Number of scatterers: 9242 At special positions: 0 Unit cell: (92.13, 98.77, 170.98, 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 54 16.00 O 1762 8.00 N 1588 7.00 C 5838 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.04 Simple disulfide: pdb=" SG CYS N 99 " - pdb=" SG CYS N 107 " distance=2.03 Simple disulfide: pdb=" SG CYS R 46 " - pdb=" SG CYS R 71 " distance=2.03 Simple disulfide: pdb=" SG CYS R 62 " - pdb=" SG CYS R 104 " distance=2.03 Simple disulfide: pdb=" SG CYS R 85 " - pdb=" SG CYS R 126 " distance=2.03 Simple disulfide: pdb=" SG CYS R 226 " - pdb=" SG CYS R 296 " 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 3.62 Conformation dependent library (CDL) restraints added in 1.8 seconds 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2152 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 31 helices and 11 sheets defined 38.8% alpha, 18.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.04 Creating SS restraints... Processing helix chain 'A' and resid 12 through 39 Processing helix chain 'A' and resid 234 through 238 Processing helix chain 'A' and resid 265 through 277 Processing helix chain 'A' and resid 294 through 300 Processing helix chain 'A' and resid 313 through 315 No H-bonds generated for 'chain 'A' and resid 313 through 315' Processing helix chain 'A' and resid 334 through 350 removed outlier: 3.730A pdb=" N ILE A 348 " --> pdb=" O GLU A 344 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 390 Processing helix chain 'B' and resid 4 through 25 removed outlier: 3.559A pdb=" N GLU B 12 " --> pdb=" O ARG B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 33 No H-bonds generated for 'chain 'B' and resid 30 through 33' Processing helix chain 'G' and resid 8 through 23 Processing helix chain 'G' and resid 30 through 43 removed outlier: 3.532A pdb=" N LEU G 37 " --> pdb=" O ALA G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 47 No H-bonds generated for 'chain 'G' and resid 45 through 47' Processing helix chain 'N' and resid 29 through 31 No H-bonds generated for 'chain 'N' and resid 29 through 31' Processing helix chain 'N' and resid 62 through 64 No H-bonds generated for 'chain 'N' and resid 62 through 64' Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing helix chain 'P' and resid 10 through 34 removed outlier: 3.907A pdb=" N ILE P 29 " --> pdb=" O ALA P 25 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ALA P 30 " --> pdb=" O LYS P 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 32 through 52 removed outlier: 3.800A pdb=" N THR R 51 " --> pdb=" O GLN R 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 138 through 168 removed outlier: 3.989A pdb=" N ILE R 165 " --> pdb=" O ILE R 161 " (cutoff:3.500A) Processing helix chain 'R' and resid 175 through 205 Processing helix chain 'R' and resid 207 through 214 removed outlier: 3.624A pdb=" N GLN R 211 " --> pdb=" O THR R 207 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N HIS R 212 " --> pdb=" O ALA R 208 " (cutoff:3.500A) Processing helix chain 'R' and resid 220 through 222 No H-bonds generated for 'chain 'R' and resid 220 through 222' Processing helix chain 'R' and resid 224 through 255 removed outlier: 3.575A pdb=" N VAL R 229 " --> pdb=" O SER R 225 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLN R 234 " --> pdb=" O PHE R 230 " (cutoff:3.500A) Processing helix chain 'R' and resid 262 through 273 removed outlier: 3.587A pdb=" N ARG R 267 " --> pdb=" O GLN R 263 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 290 removed outlier: 3.742A pdb=" N VAL R 281 " --> pdb=" O LEU R 278 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N VAL R 282 " --> pdb=" O LEU R 279 " (cutoff:3.500A) Proline residue: R 283 - end of helix Processing helix chain 'R' and resid 295 through 297 No H-bonds generated for 'chain 'R' and resid 295 through 297' Processing helix chain 'R' and resid 305 through 337 removed outlier: 3.513A pdb=" N ILE R 309 " --> pdb=" O TRP R 306 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LEU R 311 " --> pdb=" O ILE R 308 " (cutoff:3.500A) Proline residue: R 312 - end of helix removed outlier: 3.610A pdb=" N VAL R 319 " --> pdb=" O ALA R 316 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASN R 320 " --> pdb=" O ILE R 317 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE R 323 " --> pdb=" O ASN R 320 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS R 336 " --> pdb=" O SER R 333 " (cutoff:3.500A) Processing helix chain 'R' and resid 345 through 360 Proline residue: R 358 - end of helix Processing helix chain 'R' and resid 362 through 368 removed outlier: 3.884A pdb=" N ILE R 366 " --> pdb=" O HIS R 363 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA R 368 " --> pdb=" O VAL R 365 " (cutoff:3.500A) Processing helix chain 'R' and resid 372 through 374 No H-bonds generated for 'chain 'R' and resid 372 through 374' Processing helix chain 'R' and resid 377 through 402 removed outlier: 3.542A pdb=" N PHE R 381 " --> pdb=" O GLY R 377 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY R 395 " --> pdb=" O THR R 391 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU R 396 " --> pdb=" O SER R 392 " (cutoff:3.500A) Processing helix chain 'R' and resid 407 through 422 Processing sheet with id= A, first strand: chain 'A' and resid 359 through 362 removed outlier: 7.017A pdb=" N VAL A 287 " --> pdb=" O TYR A 360 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N HIS A 362 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N LEU A 289 " --> pdb=" O HIS A 362 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ALA A 243 " --> pdb=" O ARG A 42 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ASN A 218 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N LEU A 43 " --> pdb=" O ASN A 218 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N HIS A 220 " --> pdb=" O LEU A 43 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU A 45 " --> pdb=" O HIS A 220 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N PHE A 222 " --> pdb=" O LEU A 45 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.792A pdb=" N ALA B 73 " --> pdb=" O TYR B 59 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N MET B 61 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL B 71 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N TRP B 63 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N LEU B 69 " --> pdb=" O TRP B 63 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 100 through 105 removed outlier: 6.813A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ASN B 125 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N VAL B 135 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 146 through 151 removed outlier: 6.762A pdb=" N SER B 160 " --> pdb=" O SER B 147 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N CYS B 149 " --> pdb=" O VAL B 158 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N VAL B 158 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N PHE B 151 " --> pdb=" O GLN B 156 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N GLN B 156 " --> pdb=" O PHE B 151 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N ASP B 170 " --> pdb=" O GLN B 176 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N GLN B 176 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.889A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.278A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.594A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET B 262 " --> pdb=" O LEU B 252 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASP B 254 " --> pdb=" O GLU B 260 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLU B 260 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 273 through 278 removed outlier: 6.394A pdb=" N GLY B 288 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N VAL B 276 " --> pdb=" O LEU B 286 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N LEU B 286 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N PHE B 278 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N LEU B 284 " --> pdb=" O PHE B 278 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ASP B 298 " --> pdb=" O ARG B 304 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ARG B 304 " --> pdb=" O ASP B 298 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 46 through 51 removed outlier: 6.428A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N CYS B 317 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'N' and resid 3 through 7 Processing sheet with id= J, first strand: chain 'N' and resid 122 through 124 removed outlier: 6.023A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N ALA N 40 " --> pdb=" O LEU N 45 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N LEU N 45 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'R' and resid 80 through 84 415 hydrogen bonds defined for protein. 1107 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: 2.86 Time building geometry restraints manager: 3.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1489 1.31 - 1.44: 2679 1.44 - 1.56: 5131 1.56 - 1.69: 0 1.69 - 1.82: 72 Bond restraints: 9371 Sorted by residual: bond pdb=" C17 WF1 P 101 " pdb=" N16 WF1 P 101 " ideal model delta sigma weight residual 1.344 1.452 -0.108 2.00e-02 2.50e+03 2.94e+01 bond pdb=" C PRO R 137 " pdb=" N GLU R 138 " ideal model delta sigma weight residual 1.334 1.385 -0.051 1.27e-02 6.20e+03 1.60e+01 bond pdb=" CA PRO R 55 " pdb=" C PRO R 55 " ideal model delta sigma weight residual 1.514 1.533 -0.019 5.50e-03 3.31e+04 1.20e+01 bond pdb=" C LEU R 118 " pdb=" N PRO R 119 " ideal model delta sigma weight residual 1.332 1.369 -0.037 1.12e-02 7.97e+03 1.11e+01 bond pdb=" CA SER R 219 " pdb=" CB SER R 219 " ideal model delta sigma weight residual 1.534 1.488 0.046 1.45e-02 4.76e+03 1.02e+01 ... (remaining 9366 not shown) Histogram of bond angle deviations from ideal: 98.83 - 105.93: 141 105.93 - 113.03: 4962 113.03 - 120.14: 3611 120.14 - 127.24: 3866 127.24 - 134.34: 115 Bond angle restraints: 12695 Sorted by residual: angle pdb=" N ALA R 256 " pdb=" CA ALA R 256 " pdb=" C ALA R 256 " ideal model delta sigma weight residual 113.02 106.40 6.62 1.20e+00 6.94e-01 3.05e+01 angle pdb=" C LEU R 118 " pdb=" N PRO R 119 " pdb=" CA PRO R 119 " ideal model delta sigma weight residual 119.98 126.34 -6.36 1.16e+00 7.43e-01 3.01e+01 angle pdb=" N LYS P 26 " pdb=" CA LYS P 26 " pdb=" C LYS P 26 " ideal model delta sigma weight residual 112.41 105.40 7.01 1.30e+00 5.92e-01 2.91e+01 angle pdb=" N THR A 364 " pdb=" CA THR A 364 " pdb=" C THR A 364 " ideal model delta sigma weight residual 113.16 106.73 6.43 1.24e+00 6.50e-01 2.69e+01 angle pdb=" N ASP R 215 " pdb=" CA ASP R 215 " pdb=" C ASP R 215 " ideal model delta sigma weight residual 112.87 106.82 6.05 1.20e+00 6.94e-01 2.54e+01 ... (remaining 12690 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 19.00: 5097 19.00 - 38.00: 374 38.00 - 57.00: 50 57.00 - 76.00: 13 76.00 - 95.00: 8 Dihedral angle restraints: 5542 sinusoidal: 2214 harmonic: 3328 Sorted by residual: dihedral pdb=" CB CYS R 46 " pdb=" SG CYS R 46 " pdb=" SG CYS R 71 " pdb=" CB CYS R 71 " ideal model delta sinusoidal sigma weight residual -86.00 1.61 -87.61 1 1.00e+01 1.00e-02 9.20e+01 dihedral pdb=" CB CYS R 85 " pdb=" SG CYS R 85 " pdb=" SG CYS R 126 " pdb=" CB CYS R 126 " ideal model delta sinusoidal sigma weight residual 93.00 179.48 -86.48 1 1.00e+01 1.00e-02 9.01e+01 dihedral pdb=" CA THR R 105 " pdb=" C THR R 105 " pdb=" N ALA R 106 " pdb=" CA ALA R 106 " ideal model delta harmonic sigma weight residual 180.00 152.23 27.77 0 5.00e+00 4.00e-02 3.08e+01 ... (remaining 5539 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.069: 1128 0.069 - 0.137: 218 0.137 - 0.205: 38 0.205 - 0.274: 5 0.274 - 0.342: 4 Chirality restraints: 1393 Sorted by residual: chirality pdb=" CA TYR R 220 " pdb=" N TYR R 220 " pdb=" C TYR R 220 " pdb=" CB TYR R 220 " both_signs ideal model delta sigma weight residual False 2.51 2.85 -0.34 2.00e-01 2.50e+01 2.93e+00 chirality pdb=" CA VAL R 370 " pdb=" N VAL R 370 " pdb=" C VAL R 370 " pdb=" CB VAL R 370 " both_signs ideal model delta sigma weight residual False 2.44 2.75 -0.31 2.00e-01 2.50e+01 2.42e+00 chirality pdb=" CA GLU R 292 " pdb=" N GLU R 292 " pdb=" C GLU R 292 " pdb=" CB GLU R 292 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.30 2.00e-01 2.50e+01 2.18e+00 ... (remaining 1390 not shown) Planarity restraints: 1614 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR B 59 " -0.039 2.00e-02 2.50e+03 3.07e-02 1.88e+01 pdb=" CG TYR B 59 " 0.075 2.00e-02 2.50e+03 pdb=" CD1 TYR B 59 " -0.017 2.00e-02 2.50e+03 pdb=" CD2 TYR B 59 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 TYR B 59 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR B 59 " -0.008 2.00e-02 2.50e+03 pdb=" CZ TYR B 59 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR B 59 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU R 218 " -0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C LEU R 218 " 0.059 2.00e-02 2.50e+03 pdb=" O LEU R 218 " -0.022 2.00e-02 2.50e+03 pdb=" N SER R 219 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP R 198 " 0.016 2.00e-02 2.50e+03 3.32e-02 1.10e+01 pdb=" C ASP R 198 " -0.057 2.00e-02 2.50e+03 pdb=" O ASP R 198 " 0.022 2.00e-02 2.50e+03 pdb=" N ALA R 199 " 0.019 2.00e-02 2.50e+03 ... (remaining 1611 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 1384 2.75 - 3.29: 9031 3.29 - 3.83: 15847 3.83 - 4.36: 20349 4.36 - 4.90: 33252 Nonbonded interactions: 79863 Sorted by model distance: nonbonded pdb=" OG1 THR B 128 " pdb=" O ASN B 132 " model vdw 2.218 2.440 nonbonded pdb=" OG1 THR B 274 " pdb=" O VAL B 315 " model vdw 2.251 2.440 nonbonded pdb=" O ILE B 58 " pdb=" OG SER B 316 " model vdw 2.255 2.440 nonbonded pdb=" O ARG N 98 " pdb=" OH TYR N 115 " model vdw 2.258 2.440 nonbonded pdb=" OH TYR R 235 " pdb=" O TRP R 274 " model vdw 2.304 2.440 ... (remaining 79858 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: 2.120 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: 6.080 Check model and map are aligned: 0.160 Set scattering table: 0.100 Process input model: 29.430 Find NCS groups from input model: 0.270 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: 0.000 Load rotamer database and sin/cos tables:11.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.390 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 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 0.108 9371 Z= 0.452 Angle : 0.872 9.462 12695 Z= 0.606 Chirality : 0.059 0.342 1393 Planarity : 0.004 0.052 1614 Dihedral : 13.735 94.998 3372 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 0.10 % Allowed : 1.83 % Favored : 98.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.60 (0.24), residues: 1119 helix: -0.53 (0.24), residues: 433 sheet: 0.38 (0.34), residues: 238 loop : -0.50 (0.29), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP P 31 HIS 0.017 0.002 HIS A 357 PHE 0.017 0.002 PHE B 151 TYR 0.075 0.002 TYR B 59 ARG 0.007 0.001 ARG B 197 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 148 time to evaluate : 1.012 Fit side-chains revert: symmetry clash REVERT: A 21 GLU cc_start: 0.6924 (tp30) cc_final: 0.6662 (tp30) REVERT: A 311 TYR cc_start: 0.8499 (m-80) cc_final: 0.8236 (m-80) REVERT: B 10 GLU cc_start: 0.7470 (tt0) cc_final: 0.7150 (tp30) REVERT: B 23 LYS cc_start: 0.8521 (tptm) cc_final: 0.8151 (tppt) REVERT: B 217 MET cc_start: 0.7469 (ppp) cc_final: 0.7159 (ppp) REVERT: B 266 HIS cc_start: 0.7803 (t-170) cc_final: 0.7578 (t70) REVERT: G 17 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7561 (mm-30) REVERT: N 50 ASP cc_start: 0.8333 (p0) cc_final: 0.8049 (p0) REVERT: N 105 ARG cc_start: 0.7534 (mmm-85) cc_final: 0.7128 (mtp85) REVERT: R 139 GLU cc_start: 0.4411 (tt0) cc_final: 0.3562 (mt-10) REVERT: R 140 GLN cc_start: 0.5438 (mt0) cc_final: 0.5042 (tp-100) outliers start: 1 outliers final: 2 residues processed: 149 average time/residue: 1.7184 time to fit residues: 269.1306 Evaluate side-chains 120 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 118 time to evaluate : 1.075 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain P residue 26 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 93 optimal weight: 0.7980 chunk 84 optimal weight: 8.9990 chunk 46 optimal weight: 0.9980 chunk 28 optimal weight: 2.9990 chunk 56 optimal weight: 0.0980 chunk 44 optimal weight: 0.7980 chunk 87 optimal weight: 0.6980 chunk 33 optimal weight: 5.9990 chunk 52 optimal weight: 0.6980 chunk 64 optimal weight: 0.3980 chunk 100 optimal weight: 2.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN A 213 GLN A 239 ASN B 9 GLN B 268 ASN ** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 1 GLN R 82 ASN R 234 GLN ** R 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 338 ASN R 374 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.1574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 9371 Z= 0.155 Angle : 0.519 6.953 12695 Z= 0.288 Chirality : 0.041 0.165 1393 Planarity : 0.004 0.051 1614 Dihedral : 6.086 74.245 1272 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 0.82 % Allowed : 8.15 % Favored : 91.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.25), residues: 1119 helix: 1.13 (0.25), residues: 431 sheet: 0.41 (0.33), residues: 247 loop : -0.39 (0.29), residues: 441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 82 HIS 0.006 0.001 HIS A 357 PHE 0.021 0.001 PHE A 212 TYR 0.033 0.001 TYR R 148 ARG 0.004 0.000 ARG R 43 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 126 time to evaluate : 1.119 Fit side-chains REVERT: A 311 TYR cc_start: 0.8482 (m-80) cc_final: 0.8121 (m-80) REVERT: B 10 GLU cc_start: 0.7352 (tt0) cc_final: 0.6995 (tp30) REVERT: B 23 LYS cc_start: 0.8467 (tptm) cc_final: 0.8108 (ttmt) REVERT: B 217 MET cc_start: 0.7854 (ppp) cc_final: 0.7268 (ppp) REVERT: B 262 MET cc_start: 0.8119 (mtp) cc_final: 0.7902 (ttm) REVERT: N 105 ARG cc_start: 0.7540 (mmm-85) cc_final: 0.7180 (mtp85) REVERT: R 140 GLN cc_start: 0.5105 (mt0) cc_final: 0.4643 (tp-100) REVERT: R 197 LYS cc_start: 0.6710 (ttpp) cc_final: 0.6462 (pttm) outliers start: 8 outliers final: 1 residues processed: 130 average time/residue: 1.6947 time to fit residues: 232.4626 Evaluate side-chains 115 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 114 time to evaluate : 1.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 56 optimal weight: 4.9990 chunk 31 optimal weight: 4.9990 chunk 83 optimal weight: 4.9990 chunk 68 optimal weight: 1.9990 chunk 27 optimal weight: 0.8980 chunk 100 optimal weight: 0.9980 chunk 109 optimal weight: 1.9990 chunk 89 optimal weight: 9.9990 chunk 34 optimal weight: 0.5980 chunk 81 optimal weight: 0.0970 chunk 99 optimal weight: 2.9990 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN A 213 GLN A 390 GLN N 1 GLN R 234 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8244 moved from start: 0.1949 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9371 Z= 0.172 Angle : 0.486 5.690 12695 Z= 0.267 Chirality : 0.041 0.162 1393 Planarity : 0.004 0.051 1614 Dihedral : 5.383 59.749 1265 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 1.33 % Allowed : 10.30 % Favored : 88.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.25), residues: 1119 helix: 1.55 (0.25), residues: 431 sheet: 0.38 (0.33), residues: 242 loop : -0.22 (0.29), residues: 446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 203 HIS 0.009 0.001 HIS A 357 PHE 0.018 0.002 PHE R 66 TYR 0.026 0.001 TYR R 148 ARG 0.007 0.000 ARG P 36 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 117 time to evaluate : 1.164 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8459 (m-80) cc_final: 0.8153 (m-80) REVERT: B 23 LYS cc_start: 0.8418 (tptm) cc_final: 0.8072 (ttmt) REVERT: B 262 MET cc_start: 0.8230 (mtp) cc_final: 0.8011 (ttm) REVERT: N 105 ARG cc_start: 0.7543 (mmm-85) cc_final: 0.7193 (mtp85) REVERT: R 140 GLN cc_start: 0.5179 (mt0) cc_final: 0.4673 (tp40) REVERT: R 292 GLU cc_start: 0.6181 (tt0) cc_final: 0.5937 (pp20) REVERT: R 347 CYS cc_start: 0.5768 (OUTLIER) cc_final: 0.5322 (t) REVERT: R 408 GLU cc_start: 0.7031 (tt0) cc_final: 0.6650 (mm-30) outliers start: 13 outliers final: 5 residues processed: 123 average time/residue: 1.6194 time to fit residues: 210.7991 Evaluate side-chains 114 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 108 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 339 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 75 optimal weight: 0.0770 chunk 52 optimal weight: 0.9980 chunk 11 optimal weight: 6.9990 chunk 48 optimal weight: 4.9990 chunk 67 optimal weight: 3.9990 chunk 101 optimal weight: 0.9990 chunk 107 optimal weight: 6.9990 chunk 96 optimal weight: 10.0000 chunk 28 optimal weight: 0.8980 chunk 89 optimal weight: 10.0000 chunk 60 optimal weight: 0.8980 overall best weight: 0.7740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 390 GLN B 17 GLN B 176 GLN N 1 GLN ** R 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 moved from start: 0.2159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 9371 Z= 0.148 Angle : 0.459 5.209 12695 Z= 0.252 Chirality : 0.040 0.163 1393 Planarity : 0.003 0.051 1614 Dihedral : 5.115 56.457 1265 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 4.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 1.43 % Allowed : 11.62 % Favored : 86.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.25), residues: 1119 helix: 1.76 (0.25), residues: 432 sheet: 0.41 (0.33), residues: 239 loop : -0.15 (0.29), residues: 448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.007 0.001 HIS A 357 PHE 0.016 0.001 PHE A 212 TYR 0.024 0.001 TYR R 148 ARG 0.002 0.000 ARG R 299 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 111 time to evaluate : 0.928 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8451 (m-80) cc_final: 0.8162 (m-80) REVERT: B 23 LYS cc_start: 0.8437 (tptm) cc_final: 0.8083 (ttmt) REVERT: B 262 MET cc_start: 0.8216 (mtp) cc_final: 0.7938 (ttm) REVERT: G 42 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7499 (mt-10) REVERT: N 105 ARG cc_start: 0.7534 (mmm-85) cc_final: 0.7185 (mtp85) REVERT: R 140 GLN cc_start: 0.5088 (mt0) cc_final: 0.4678 (tp40) REVERT: R 347 CYS cc_start: 0.5734 (OUTLIER) cc_final: 0.5339 (t) REVERT: R 408 GLU cc_start: 0.6936 (tt0) cc_final: 0.6589 (mm-30) outliers start: 14 outliers final: 5 residues processed: 118 average time/residue: 1.6489 time to fit residues: 205.6840 Evaluate side-chains 116 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 109 time to evaluate : 1.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain G residue 42 GLU Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 311 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 1 optimal weight: 2.9990 chunk 79 optimal weight: 0.8980 chunk 44 optimal weight: 6.9990 chunk 91 optimal weight: 20.0000 chunk 74 optimal weight: 5.9990 chunk 0 optimal weight: 9.9990 chunk 54 optimal weight: 0.9990 chunk 96 optimal weight: 10.0000 chunk 27 optimal weight: 2.9990 chunk 36 optimal weight: 2.9990 chunk 21 optimal weight: 7.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 390 GLN N 1 GLN N 35 ASN N 77 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8288 moved from start: 0.2151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 9371 Z= 0.306 Angle : 0.543 6.732 12695 Z= 0.296 Chirality : 0.043 0.164 1393 Planarity : 0.004 0.049 1614 Dihedral : 5.371 50.154 1265 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 3.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 2.75 % Allowed : 12.23 % Favored : 85.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.25), residues: 1119 helix: 1.59 (0.25), residues: 435 sheet: 0.57 (0.33), residues: 239 loop : -0.20 (0.29), residues: 445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 234 HIS 0.011 0.002 HIS A 357 PHE 0.015 0.002 PHE A 212 TYR 0.023 0.002 TYR A 358 ARG 0.002 0.000 ARG N 98 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 113 time to evaluate : 1.020 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8480 (m-80) cc_final: 0.8196 (m-80) REVERT: A 344 GLU cc_start: 0.8285 (mm-30) cc_final: 0.8022 (mm-30) REVERT: B 23 LYS cc_start: 0.8475 (tptm) cc_final: 0.8085 (ttmt) REVERT: B 262 MET cc_start: 0.8466 (OUTLIER) cc_final: 0.8193 (ttm) REVERT: G 42 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7496 (mt-10) REVERT: N 65 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8493 (ttpt) REVERT: N 105 ARG cc_start: 0.7527 (mmm-85) cc_final: 0.7185 (mtp85) REVERT: R 140 GLN cc_start: 0.5143 (mt0) cc_final: 0.4697 (tp40) outliers start: 27 outliers final: 10 residues processed: 128 average time/residue: 1.6778 time to fit residues: 227.4393 Evaluate side-chains 124 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 111 time to evaluate : 1.134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 GLN Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain G residue 42 GLU Chi-restraints excluded: chain N residue 65 LYS Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 82 ASN Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 224 LEU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 311 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 62 optimal weight: 0.9990 chunk 26 optimal weight: 0.9990 chunk 107 optimal weight: 5.9990 chunk 89 optimal weight: 0.9980 chunk 49 optimal weight: 2.9990 chunk 8 optimal weight: 4.9990 chunk 35 optimal weight: 1.9990 chunk 56 optimal weight: 0.6980 chunk 103 optimal weight: 0.0040 chunk 12 optimal weight: 0.9990 chunk 61 optimal weight: 0.6980 overall best weight: 0.6794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 390 GLN N 1 GLN N 35 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8236 moved from start: 0.2377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 9371 Z= 0.142 Angle : 0.452 5.191 12695 Z= 0.248 Chirality : 0.040 0.167 1393 Planarity : 0.003 0.051 1614 Dihedral : 4.866 46.200 1265 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.61 % Favored : 98.39 % Rotamer: Outliers : 2.04 % Allowed : 13.76 % Favored : 84.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.25), residues: 1119 helix: 1.82 (0.25), residues: 435 sheet: 0.60 (0.33), residues: 233 loop : -0.12 (0.29), residues: 451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.006 0.001 HIS A 357 PHE 0.017 0.001 PHE A 212 TYR 0.019 0.001 TYR R 148 ARG 0.002 0.000 ARG B 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 115 time to evaluate : 1.049 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8445 (m-80) cc_final: 0.8170 (m-80) REVERT: A 344 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7967 (mm-30) REVERT: B 23 LYS cc_start: 0.8429 (tptm) cc_final: 0.8064 (ttmt) REVERT: B 262 MET cc_start: 0.8229 (mtp) cc_final: 0.7994 (ttm) REVERT: N 105 ARG cc_start: 0.7503 (mmm-85) cc_final: 0.7163 (mtp85) REVERT: R 140 GLN cc_start: 0.5060 (mt0) cc_final: 0.4620 (tp40) REVERT: R 292 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.6645 (pp20) REVERT: R 347 CYS cc_start: 0.5844 (OUTLIER) cc_final: 0.5431 (t) outliers start: 20 outliers final: 7 residues processed: 127 average time/residue: 1.6275 time to fit residues: 218.4207 Evaluate side-chains 121 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 112 time to evaluate : 1.074 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 224 LEU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 292 GLU Chi-restraints excluded: chain R residue 311 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 78 optimal weight: 10.0000 chunk 60 optimal weight: 0.9990 chunk 90 optimal weight: 30.0000 chunk 59 optimal weight: 0.7980 chunk 106 optimal weight: 8.9990 chunk 66 optimal weight: 4.9990 chunk 65 optimal weight: 2.9990 chunk 49 optimal weight: 2.9990 chunk 42 optimal weight: 0.6980 chunk 63 optimal weight: 1.9990 chunk 32 optimal weight: 1.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 390 GLN N 1 GLN N 35 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8264 moved from start: 0.2385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 9371 Z= 0.207 Angle : 0.490 5.314 12695 Z= 0.268 Chirality : 0.041 0.167 1393 Planarity : 0.003 0.050 1614 Dihedral : 4.931 41.813 1265 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 2.14 % Allowed : 13.66 % Favored : 84.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.25), residues: 1119 helix: 1.80 (0.25), residues: 435 sheet: 0.75 (0.33), residues: 237 loop : -0.21 (0.29), residues: 447 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP R 72 HIS 0.007 0.001 HIS A 357 PHE 0.015 0.001 PHE A 212 TYR 0.018 0.002 TYR R 148 ARG 0.001 0.000 ARG R 310 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 111 time to evaluate : 1.038 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8446 (m-80) cc_final: 0.8138 (m-80) REVERT: A 344 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7998 (mm-30) REVERT: B 23 LYS cc_start: 0.8452 (tptm) cc_final: 0.8066 (ttmt) REVERT: B 59 TYR cc_start: 0.9131 (OUTLIER) cc_final: 0.8141 (t80) REVERT: B 262 MET cc_start: 0.8349 (mtp) cc_final: 0.8034 (ttm) REVERT: G 42 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7504 (mt-10) REVERT: N 105 ARG cc_start: 0.7512 (mmm-85) cc_final: 0.7164 (mtp85) REVERT: R 140 GLN cc_start: 0.5069 (mt0) cc_final: 0.4618 (tp40) REVERT: R 271 SER cc_start: 0.8225 (OUTLIER) cc_final: 0.7907 (m) REVERT: R 292 GLU cc_start: 0.6870 (OUTLIER) cc_final: 0.6604 (pp20) outliers start: 21 outliers final: 8 residues processed: 124 average time/residue: 1.6190 time to fit residues: 212.3434 Evaluate side-chains 123 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 111 time to evaluate : 1.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain A residue 301 VAL Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain G residue 42 GLU Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 224 LEU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 292 GLU Chi-restraints excluded: chain R residue 311 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 21 optimal weight: 0.7980 chunk 20 optimal weight: 6.9990 chunk 68 optimal weight: 1.9990 chunk 72 optimal weight: 10.0000 chunk 52 optimal weight: 0.9980 chunk 9 optimal weight: 1.9990 chunk 84 optimal weight: 3.9990 chunk 97 optimal weight: 0.9980 chunk 102 optimal weight: 0.7980 chunk 93 optimal weight: 0.7980 chunk 99 optimal weight: 0.9980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 GLN A 390 GLN B 17 GLN N 1 GLN N 35 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.2485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 9371 Z= 0.160 Angle : 0.460 5.322 12695 Z= 0.252 Chirality : 0.040 0.166 1393 Planarity : 0.003 0.051 1614 Dihedral : 4.682 37.808 1265 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.63 % Allowed : 13.97 % Favored : 84.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.25), residues: 1119 helix: 1.90 (0.25), residues: 435 sheet: 0.81 (0.33), residues: 235 loop : -0.23 (0.29), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 234 HIS 0.004 0.001 HIS A 220 PHE 0.015 0.001 PHE A 212 TYR 0.019 0.001 TYR R 148 ARG 0.002 0.000 ARG B 49 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 112 time to evaluate : 1.074 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8433 (m-80) cc_final: 0.8156 (m-80) REVERT: A 344 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7979 (mm-30) REVERT: B 23 LYS cc_start: 0.8442 (tptm) cc_final: 0.8067 (ttmt) REVERT: B 59 TYR cc_start: 0.9123 (OUTLIER) cc_final: 0.8129 (t80) REVERT: B 262 MET cc_start: 0.8284 (mtp) cc_final: 0.8023 (ttm) REVERT: N 105 ARG cc_start: 0.7505 (mmm-85) cc_final: 0.7150 (mtp85) REVERT: R 140 GLN cc_start: 0.4979 (mt0) cc_final: 0.4574 (tp40) REVERT: R 271 SER cc_start: 0.8206 (OUTLIER) cc_final: 0.7887 (m) REVERT: R 292 GLU cc_start: 0.6791 (OUTLIER) cc_final: 0.6559 (pp20) outliers start: 16 outliers final: 7 residues processed: 122 average time/residue: 1.6353 time to fit residues: 210.3759 Evaluate side-chains 122 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 112 time to evaluate : 1.121 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 224 LEU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 292 GLU Chi-restraints excluded: chain R residue 311 LEU Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 102 optimal weight: 0.6980 chunk 60 optimal weight: 0.6980 chunk 43 optimal weight: 0.8980 chunk 78 optimal weight: 7.9990 chunk 30 optimal weight: 0.6980 chunk 90 optimal weight: 2.9990 chunk 94 optimal weight: 0.7980 chunk 99 optimal weight: 0.0770 chunk 65 optimal weight: 6.9990 chunk 105 optimal weight: 7.9990 chunk 64 optimal weight: 0.9990 overall best weight: 0.5938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 390 GLN N 1 GLN N 35 ASN N 77 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.2613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.061 9371 Z= 0.138 Angle : 0.438 5.173 12695 Z= 0.240 Chirality : 0.039 0.166 1393 Planarity : 0.003 0.051 1614 Dihedral : 4.373 34.178 1265 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 1.53 % Allowed : 13.97 % Favored : 84.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.25), residues: 1119 helix: 2.03 (0.25), residues: 435 sheet: 0.77 (0.33), residues: 235 loop : -0.20 (0.29), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 82 HIS 0.003 0.001 HIS A 220 PHE 0.015 0.001 PHE A 212 TYR 0.015 0.001 TYR R 148 ARG 0.002 0.000 ARG R 310 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 113 time to evaluate : 1.124 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8406 (m-80) cc_final: 0.8087 (m-80) REVERT: A 344 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7944 (mm-30) REVERT: B 23 LYS cc_start: 0.8433 (tptm) cc_final: 0.8077 (ttmt) REVERT: B 59 TYR cc_start: 0.9118 (OUTLIER) cc_final: 0.8133 (t80) REVERT: N 105 ARG cc_start: 0.7509 (mmm-85) cc_final: 0.7147 (mtp85) REVERT: R 140 GLN cc_start: 0.4991 (mt0) cc_final: 0.4591 (tp40) REVERT: R 271 SER cc_start: 0.8166 (OUTLIER) cc_final: 0.7855 (m) REVERT: R 411 LEU cc_start: 0.6899 (tp) cc_final: 0.6424 (mt) outliers start: 15 outliers final: 5 residues processed: 121 average time/residue: 1.6222 time to fit residues: 207.3344 Evaluate side-chains 116 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 109 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 95 VAL Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 50 optimal weight: 5.9990 chunk 73 optimal weight: 10.0000 chunk 110 optimal weight: 2.9990 chunk 101 optimal weight: 0.7980 chunk 88 optimal weight: 0.9980 chunk 9 optimal weight: 0.8980 chunk 68 optimal weight: 0.9990 chunk 53 optimal weight: 0.0870 chunk 69 optimal weight: 0.9990 chunk 93 optimal weight: 0.6980 chunk 26 optimal weight: 0.6980 overall best weight: 0.6358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 390 GLN N 1 GLN N 35 ASN R 234 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.2681 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 9371 Z= 0.140 Angle : 0.452 6.937 12695 Z= 0.247 Chirality : 0.040 0.165 1393 Planarity : 0.003 0.051 1614 Dihedral : 4.317 32.985 1265 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.22 % Allowed : 14.37 % Favored : 84.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.25), residues: 1119 helix: 2.09 (0.25), residues: 435 sheet: 0.78 (0.33), residues: 235 loop : -0.19 (0.29), residues: 449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 82 HIS 0.003 0.001 HIS A 220 PHE 0.015 0.001 PHE A 212 TYR 0.018 0.001 TYR R 148 ARG 0.001 0.000 ARG R 310 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2238 Ramachandran restraints generated. 1119 Oldfield, 0 Emsley, 1119 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 112 time to evaluate : 1.160 Fit side-chains revert: symmetry clash REVERT: A 311 TYR cc_start: 0.8442 (m-80) cc_final: 0.8104 (m-80) REVERT: A 344 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7927 (mm-30) REVERT: B 23 LYS cc_start: 0.8442 (tptm) cc_final: 0.8079 (ttmt) REVERT: B 59 TYR cc_start: 0.9125 (OUTLIER) cc_final: 0.8140 (t80) REVERT: N 105 ARG cc_start: 0.7535 (mmm-85) cc_final: 0.7186 (mpp80) REVERT: R 140 GLN cc_start: 0.4961 (mt0) cc_final: 0.4608 (tp40) REVERT: R 271 SER cc_start: 0.8172 (OUTLIER) cc_final: 0.7876 (m) REVERT: R 411 LEU cc_start: 0.6920 (tp) cc_final: 0.6475 (mt) outliers start: 12 outliers final: 4 residues processed: 118 average time/residue: 1.5841 time to fit residues: 197.6955 Evaluate side-chains 117 residues out of total 986 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 111 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 GLN Chi-restraints excluded: chain B residue 59 TYR Chi-restraints excluded: chain B residue 243 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 271 SER Chi-restraints excluded: chain R residue 347 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 111 random chunks: chunk 81 optimal weight: 0.7980 chunk 13 optimal weight: 3.9990 chunk 24 optimal weight: 3.9990 chunk 88 optimal weight: 0.9980 chunk 36 optimal weight: 1.9990 chunk 90 optimal weight: 40.0000 chunk 11 optimal weight: 7.9990 chunk 16 optimal weight: 2.9990 chunk 77 optimal weight: 10.0000 chunk 5 optimal weight: 0.8980 chunk 63 optimal weight: 3.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 390 GLN N 1 GLN N 35 ASN R 234 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4029 r_free = 0.4029 target = 0.179112 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3143 r_free = 0.3143 target = 0.105063 restraints weight = 9223.702| |-----------------------------------------------------------------------------| r_work (start): 0.3117 rms_B_bonded: 1.98 r_work: 0.2897 rms_B_bonded: 2.52 restraints_weight: 0.5000 r_work: 0.2755 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.2755 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8713 moved from start: 0.2546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9371 Z= 0.233 Angle : 0.510 8.332 12695 Z= 0.277 Chirality : 0.042 0.164 1393 Planarity : 0.003 0.049 1614 Dihedral : 4.615 30.958 1265 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 0.92 % Allowed : 14.88 % Favored : 84.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.25), residues: 1119 helix: 2.00 (0.25), residues: 434 sheet: 0.73 (0.34), residues: 232 loop : -0.11 (0.29), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 234 HIS 0.006 0.001 HIS A 220 PHE 0.015 0.002 PHE A 212 TYR 0.020 0.002 TYR A 358 ARG 0.002 0.000 ARG B 251 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4250.34 seconds wall clock time: 77 minutes 2.87 seconds (4622.87 seconds total)