Starting phenix.real_space_refine on Thu Sep 26 16:43:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ly9_30015/09_2024/6ly9_30015.cif" } resolution = 3.93 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= 0.004 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 23 5.16 5 C 9016 2.51 5 N 2431 2.21 5 O 2418 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 56 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 13888 Number of models: 1 Model: "" Number of chains: 16 Chain: "N" Number of atoms: 5083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5083 Classifications: {'peptide': 649} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 1} Link IDs: {'PTRANS': 35, 'TRANS': 613} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "P" Number of atoms: 523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 523 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 1, 'TRANS': 74} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "Q" Number of atoms: 510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 510 Classifications: {'peptide': 74} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 72} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 513 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "S" Number of atoms: 511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 511 Classifications: {'peptide': 74} Incomplete info: {'backbone_only': 1} Link IDs: {'PTRANS': 1, 'TRANS': 72} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "U" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "V" Number of atoms: 503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 503 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 1, 'TRANS': 70} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "W" Number of atoms: 513 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 513 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "X" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "Y" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "Z" Number of atoms: 507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 507 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 1, 'TRANS': 71} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "M" Number of atoms: 2522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2522 Classifications: {'peptide': 321} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 307} Chain: "K" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 88 Classifications: {'peptide': 22} Incomplete info: {'backbone_only': 21} Link IDs: {'TRANS': 21} Unresolved non-hydrogen bonds: 86 Unresolved non-hydrogen angles: 119 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 25 Chain: "L" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 80 Classifications: {'peptide': 20} Incomplete info: {'backbone_only': 20} Link IDs: {'TRANS': 19} Unresolved non-hydrogen bonds: 74 Unresolved non-hydrogen angles: 108 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 4} Unresolved non-hydrogen planarities: 28 Time building chain proxies: 8.25, per 1000 atoms: 0.59 Number of scatterers: 13888 At special positions: 0 Unit cell: (140.8, 128.7, 115.5, 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 23 16.00 O 2418 8.00 N 2431 7.00 C 9016 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS M 267 " - pdb=" SG CYS M 322 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.15 Conformation dependent library (CDL) restraints added in 1.7 seconds 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3206 Finding SS restraints... Secondary structure from input PDB file: 80 helices and 4 sheets defined 81.5% alpha, 0.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.18 Creating SS restraints... Processing helix chain 'N' and resid 17 through 19 No H-bonds generated for 'chain 'N' and resid 17 through 19' Processing helix chain 'N' and resid 20 through 32 removed outlier: 3.891A pdb=" N VAL N 30 " --> pdb=" O GLN N 26 " (cutoff:3.500A) Processing helix chain 'N' and resid 45 through 71 removed outlier: 4.230A pdb=" N ALA N 51 " --> pdb=" O PRO N 47 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 129 Proline residue: N 93 - end of helix removed outlier: 4.454A pdb=" N GLU N 120 " --> pdb=" O GLN N 116 " (cutoff:3.500A) Proline residue: N 121 - end of helix Processing helix chain 'N' and resid 148 through 161 removed outlier: 4.049A pdb=" N LEU N 152 " --> pdb=" O LYS N 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 186 through 198 removed outlier: 3.583A pdb=" N ALA N 192 " --> pdb=" O ASP N 188 " (cutoff:3.500A) Processing helix chain 'N' and resid 212 through 244 Proline residue: N 228 - end of helix Processing helix chain 'N' and resid 245 through 270 removed outlier: 3.556A pdb=" N LEU N 249 " --> pdb=" O SER N 245 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU N 268 " --> pdb=" O LYS N 264 " (cutoff:3.500A) Processing helix chain 'N' and resid 286 through 297 removed outlier: 3.890A pdb=" N HIS N 297 " --> pdb=" O ALA N 293 " (cutoff:3.500A) Processing helix chain 'N' and resid 328 through 330 No H-bonds generated for 'chain 'N' and resid 328 through 330' Processing helix chain 'N' and resid 331 through 336 removed outlier: 4.167A pdb=" N PHE N 336 " --> pdb=" O LEU N 332 " (cutoff:3.500A) Processing helix chain 'N' and resid 349 through 363 removed outlier: 4.175A pdb=" N VAL N 353 " --> pdb=" O PRO N 349 " (cutoff:3.500A) Proline residue: N 356 - end of helix Processing helix chain 'N' and resid 364 through 385 removed outlier: 5.166A pdb=" N LEU N 370 " --> pdb=" O ILE N 366 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N LEU N 371 " --> pdb=" O GLY N 367 " (cutoff:3.500A) Processing helix chain 'N' and resid 399 through 425 removed outlier: 4.277A pdb=" N LYS N 405 " --> pdb=" O GLN N 401 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL N 422 " --> pdb=" O VAL N 418 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE N 423 " --> pdb=" O VAL N 419 " (cutoff:3.500A) Processing helix chain 'N' and resid 427 through 434 Processing helix chain 'N' and resid 459 through 489 Processing helix chain 'N' and resid 491 through 517 Processing helix chain 'N' and resid 524 through 543 Processing helix chain 'N' and resid 546 through 560 removed outlier: 4.313A pdb=" N PHE N 552 " --> pdb=" O ILE N 548 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR N 553 " --> pdb=" O PRO N 549 " (cutoff:3.500A) Processing helix chain 'N' and resid 561 through 589 removed outlier: 4.258A pdb=" N TYR N 565 " --> pdb=" O HIS N 561 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLY N 568 " --> pdb=" O ILE N 564 " (cutoff:3.500A) Processing helix chain 'N' and resid 590 through 626 removed outlier: 5.389A pdb=" N LEU N 614 " --> pdb=" O LEU N 610 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLY N 615 " --> pdb=" O LEU N 611 " (cutoff:3.500A) Proline residue: N 620 - end of helix Processing helix chain 'N' and resid 628 through 633 removed outlier: 4.043A pdb=" N PHE N 632 " --> pdb=" O PHE N 628 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 46 removed outlier: 3.663A pdb=" N VAL O 17 " --> pdb=" O GLY O 13 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ARG O 36 " --> pdb=" O VAL O 32 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE O 37 " --> pdb=" O ALA O 33 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 50 No H-bonds generated for 'chain 'O' and resid 48 through 50' Processing helix chain 'O' and resid 51 through 61 removed outlier: 3.537A pdb=" N ILE O 57 " --> pdb=" O GLY O 53 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N PHE O 58 " --> pdb=" O THR O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 63 through 79 Processing helix chain 'P' and resid 8 through 46 removed outlier: 3.796A pdb=" N ARG P 36 " --> pdb=" O VAL P 32 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLY P 43 " --> pdb=" O ALA P 39 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA P 46 " --> pdb=" O VAL P 42 " (cutoff:3.500A) Processing helix chain 'P' and resid 48 through 50 No H-bonds generated for 'chain 'P' and resid 48 through 50' Processing helix chain 'P' and resid 51 through 61 Processing helix chain 'P' and resid 63 through 80 Processing helix chain 'Q' and resid 8 through 47 removed outlier: 3.719A pdb=" N ALA Q 16 " --> pdb=" O ARG Q 12 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA Q 40 " --> pdb=" O ARG Q 36 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLU Q 47 " --> pdb=" O GLY Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 51 through 61 removed outlier: 3.775A pdb=" N ALA Q 55 " --> pdb=" O ASN Q 51 " (cutoff:3.500A) Processing helix chain 'Q' and resid 63 through 80 Processing helix chain 'R' and resid 10 through 48 removed outlier: 3.683A pdb=" N ILE R 15 " --> pdb=" O ASP R 11 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA R 16 " --> pdb=" O ARG R 12 " (cutoff:3.500A) Processing helix chain 'R' and resid 51 through 61 Processing helix chain 'R' and resid 63 through 80 Processing helix chain 'S' and resid 8 through 48 Processing helix chain 'S' and resid 51 through 60 Processing helix chain 'S' and resid 63 through 78 removed outlier: 3.703A pdb=" N GLY S 78 " --> pdb=" O PHE S 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 9 through 48 removed outlier: 3.539A pdb=" N ALA T 33 " --> pdb=" O GLY T 29 " (cutoff:3.500A) Processing helix chain 'T' and resid 51 through 61 removed outlier: 4.050A pdb=" N PHE T 58 " --> pdb=" O THR T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 80 removed outlier: 4.243A pdb=" N VAL T 66 " --> pdb=" O PRO T 62 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG T 79 " --> pdb=" O ILE T 75 " (cutoff:3.500A) Processing helix chain 'U' and resid 9 through 48 removed outlier: 3.761A pdb=" N ALA U 16 " --> pdb=" O ARG U 12 " (cutoff:3.500A) Processing helix chain 'U' and resid 51 through 61 Processing helix chain 'U' and resid 62 through 79 removed outlier: 4.405A pdb=" N VAL U 66 " --> pdb=" O PRO U 62 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ARG U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'V' and resid 10 through 46 removed outlier: 4.448A pdb=" N LEU V 14 " --> pdb=" O LEU V 10 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY V 43 " --> pdb=" O ALA V 39 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA V 46 " --> pdb=" O VAL V 42 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 61 removed outlier: 3.571A pdb=" N GLY V 53 " --> pdb=" O ARG V 49 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE V 57 " --> pdb=" O GLY V 53 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 79 removed outlier: 4.031A pdb=" N VAL V 66 " --> pdb=" O PRO V 62 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG V 79 " --> pdb=" O ILE V 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 8 through 48 removed outlier: 3.889A pdb=" N ARG W 36 " --> pdb=" O VAL W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 51 through 60 removed outlier: 4.422A pdb=" N ILE W 57 " --> pdb=" O GLY W 53 " (cutoff:3.500A) Processing helix chain 'W' and resid 62 through 78 removed outlier: 4.167A pdb=" N VAL W 66 " --> pdb=" O PRO W 62 " (cutoff:3.500A) Processing helix chain 'X' and resid 9 through 48 removed outlier: 3.799A pdb=" N GLY X 13 " --> pdb=" O GLY X 9 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG X 36 " --> pdb=" O VAL X 32 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLU X 47 " --> pdb=" O GLY X 43 " (cutoff:3.500A) Processing helix chain 'X' and resid 51 through 61 removed outlier: 3.652A pdb=" N ILE X 57 " --> pdb=" O GLY X 53 " (cutoff:3.500A) Processing helix chain 'X' and resid 63 through 78 Processing helix chain 'Y' and resid 9 through 48 removed outlier: 3.833A pdb=" N ALA Y 16 " --> pdb=" O ARG Y 12 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL Y 17 " --> pdb=" O GLY Y 13 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG Y 36 " --> pdb=" O VAL Y 32 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE Y 37 " --> pdb=" O ALA Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 51 through 61 Processing helix chain 'Y' and resid 64 through 80 removed outlier: 3.824A pdb=" N ARG Y 79 " --> pdb=" O ILE Y 75 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU Y 80 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 48 removed outlier: 4.137A pdb=" N ARG Z 36 " --> pdb=" O VAL Z 32 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU Z 47 " --> pdb=" O GLY Z 43 " (cutoff:3.500A) Processing helix chain 'Z' and resid 51 through 60 removed outlier: 3.517A pdb=" N ALA Z 55 " --> pdb=" O ASN Z 51 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 79 removed outlier: 4.395A pdb=" N VAL Z 66 " --> pdb=" O PRO Z 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 18 removed outlier: 3.509A pdb=" N LEU M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY M 17 " --> pdb=" O ARG M 13 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N THR M 18 " --> pdb=" O VAL M 14 " (cutoff:3.500A) Processing helix chain 'M' and resid 21 through 29 removed outlier: 4.268A pdb=" N PHE M 25 " --> pdb=" O LYS M 21 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLN M 26 " --> pdb=" O GLU M 22 " (cutoff:3.500A) Processing helix chain 'M' and resid 32 through 43 removed outlier: 3.509A pdb=" N THR M 43 " --> pdb=" O LEU M 39 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 49 Processing helix chain 'M' and resid 53 through 69 Processing helix chain 'M' and resid 71 through 76 removed outlier: 3.691A pdb=" N VAL M 76 " --> pdb=" O LEU M 72 " (cutoff:3.500A) Processing helix chain 'M' and resid 79 through 106 removed outlier: 3.555A pdb=" N ALA M 83 " --> pdb=" O GLU M 79 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ASN M 91 " --> pdb=" O LEU M 87 " (cutoff:3.500A) Processing helix chain 'M' and resid 120 through 130 removed outlier: 3.858A pdb=" N TRP M 124 " --> pdb=" O ARG M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 132 through 142 Processing helix chain 'M' and resid 147 through 156 Processing helix chain 'M' and resid 160 through 184 removed outlier: 3.815A pdb=" N GLU M 165 " --> pdb=" O LEU M 161 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ALA M 166 " --> pdb=" O ALA M 162 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 208 removed outlier: 3.533A pdb=" N PHE M 205 " --> pdb=" O LEU M 201 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU M 207 " --> pdb=" O THR M 203 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN M 208 " --> pdb=" O ALA M 204 " (cutoff:3.500A) Processing helix chain 'M' and resid 226 through 234 Processing helix chain 'M' and resid 247 through 251 Processing helix chain 'M' and resid 257 through 275 Processing helix chain 'M' and resid 276 through 278 No H-bonds generated for 'chain 'M' and resid 276 through 278' Processing helix chain 'M' and resid 283 through 309 removed outlier: 3.801A pdb=" N ARG M 306 " --> pdb=" O LEU M 302 " (cutoff:3.500A) Processing helix chain 'M' and resid 312 through 321 removed outlier: 4.257A pdb=" N VAL M 316 " --> pdb=" O PRO M 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU M 319 " --> pdb=" O GLN M 315 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL M 321 " --> pdb=" O GLU M 317 " (cutoff:3.500A) Processing helix chain 'K' and resid 22 through 42 removed outlier: 3.590A pdb=" N LEU K 33 " --> pdb=" O LYS K 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 21 removed outlier: 4.509A pdb=" N ALA L 14 " --> pdb=" O GLN L 10 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU L 15 " --> pdb=" O GLU L 11 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'N' and resid 8 through 10 Processing sheet with id=AA2, first strand: chain 'N' and resid 139 through 140 Processing sheet with id=AA3, first strand: chain 'N' and resid 318 through 319 Processing sheet with id=AA4, first strand: chain 'N' and resid 389 through 391 removed outlier: 3.534A pdb=" N LEU N 398 " --> pdb=" O LEU N 389 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE N 391 " --> pdb=" O LEU N 396 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU N 396 " --> pdb=" O ILE N 391 " (cutoff:3.500A) 1133 hydrogen bonds defined for protein. 3375 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: 3.93 Time building geometry restraints manager: 3.71 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: 4642 1.34 - 1.46: 2968 1.46 - 1.58: 6451 1.58 - 1.70: 0 1.70 - 1.82: 44 Bond restraints: 14105 Sorted by residual: bond pdb=" CA ARG M 156 " pdb=" C ARG M 156 " ideal model delta sigma weight residual 1.522 1.495 0.027 1.72e-02 3.38e+03 2.46e+00 bond pdb=" N LEU M 252 " pdb=" CA LEU M 252 " ideal model delta sigma weight residual 1.459 1.442 0.017 1.19e-02 7.06e+03 2.04e+00 bond pdb=" C ASP N 346 " pdb=" N PRO N 347 " ideal model delta sigma weight residual 1.331 1.320 0.011 7.90e-03 1.60e+04 1.97e+00 bond pdb=" CB TRP N 358 " pdb=" CG TRP N 358 " ideal model delta sigma weight residual 1.498 1.455 0.043 3.10e-02 1.04e+03 1.94e+00 bond pdb=" CG1 ILE Z 37 " pdb=" CD1 ILE Z 37 " ideal model delta sigma weight residual 1.513 1.460 0.053 3.90e-02 6.57e+02 1.87e+00 ... (remaining 14100 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.88: 18544 1.88 - 3.75: 439 3.75 - 5.63: 82 5.63 - 7.50: 16 7.50 - 9.38: 4 Bond angle restraints: 19085 Sorted by residual: angle pdb=" N LEU M 252 " pdb=" CA LEU M 252 " pdb=" C LEU M 252 " ideal model delta sigma weight residual 111.07 104.63 6.44 1.07e+00 8.73e-01 3.63e+01 angle pdb=" N ASN P 51 " pdb=" CA ASN P 51 " pdb=" C ASN P 51 " ideal model delta sigma weight residual 114.12 107.87 6.25 1.39e+00 5.18e-01 2.02e+01 angle pdb=" N VAL N 334 " pdb=" CA VAL N 334 " pdb=" C VAL N 334 " ideal model delta sigma weight residual 113.71 109.58 4.13 9.50e-01 1.11e+00 1.89e+01 angle pdb=" C GLY M 251 " pdb=" N LEU M 252 " pdb=" CA LEU M 252 " ideal model delta sigma weight residual 120.44 115.72 4.72 1.30e+00 5.92e-01 1.32e+01 angle pdb=" N GLY M 254 " pdb=" CA GLY M 254 " pdb=" C GLY M 254 " ideal model delta sigma weight residual 110.56 115.90 -5.34 1.66e+00 3.63e-01 1.03e+01 ... (remaining 19080 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 7333 17.95 - 35.89: 716 35.89 - 53.84: 130 53.84 - 71.78: 20 71.78 - 89.73: 9 Dihedral angle restraints: 8208 sinusoidal: 3099 harmonic: 5109 Sorted by residual: dihedral pdb=" CA GLU N 426 " pdb=" C GLU N 426 " pdb=" N PHE N 427 " pdb=" CA PHE N 427 " ideal model delta harmonic sigma weight residual -180.00 -151.32 -28.68 0 5.00e+00 4.00e-02 3.29e+01 dihedral pdb=" CA PHE N 137 " pdb=" C PHE N 137 " pdb=" N LEU N 138 " pdb=" CA LEU N 138 " ideal model delta harmonic sigma weight residual 180.00 -157.73 -22.27 0 5.00e+00 4.00e-02 1.98e+01 dihedral pdb=" CA HIS N 434 " pdb=" C HIS N 434 " pdb=" N LEU N 435 " pdb=" CA LEU N 435 " ideal model delta harmonic sigma weight residual 180.00 158.08 21.92 0 5.00e+00 4.00e-02 1.92e+01 ... (remaining 8205 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 1637 0.046 - 0.091: 532 0.091 - 0.137: 78 0.137 - 0.183: 6 0.183 - 0.228: 1 Chirality restraints: 2254 Sorted by residual: chirality pdb=" CG LEU N 435 " pdb=" CB LEU N 435 " pdb=" CD1 LEU N 435 " pdb=" CD2 LEU N 435 " both_signs ideal model delta sigma weight residual False -2.59 -2.36 -0.23 2.00e-01 2.50e+01 1.30e+00 chirality pdb=" CA TRP N 545 " pdb=" N TRP N 545 " pdb=" C TRP N 545 " pdb=" CB TRP N 545 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.43e-01 chirality pdb=" CB THR N 339 " pdb=" CA THR N 339 " pdb=" OG1 THR N 339 " pdb=" CG2 THR N 339 " both_signs ideal model delta sigma weight residual False 2.55 2.40 0.15 2.00e-01 2.50e+01 5.79e-01 ... (remaining 2251 not shown) Planarity restraints: 2456 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER P 50 " -0.011 2.00e-02 2.50e+03 2.34e-02 5.47e+00 pdb=" C SER P 50 " 0.040 2.00e-02 2.50e+03 pdb=" O SER P 50 " -0.015 2.00e-02 2.50e+03 pdb=" N ASN P 51 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLY N 12 " 0.034 5.00e-02 4.00e+02 5.17e-02 4.27e+00 pdb=" N PRO N 13 " -0.089 5.00e-02 4.00e+02 pdb=" CA PRO N 13 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO N 13 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE N 427 " -0.007 2.00e-02 2.50e+03 1.28e-02 2.86e+00 pdb=" CG PHE N 427 " 0.028 2.00e-02 2.50e+03 pdb=" CD1 PHE N 427 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE N 427 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 PHE N 427 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE N 427 " -0.004 2.00e-02 2.50e+03 pdb=" CZ PHE N 427 " 0.004 2.00e-02 2.50e+03 ... (remaining 2453 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.74: 1559 2.74 - 3.28: 16317 3.28 - 3.82: 24357 3.82 - 4.36: 28536 4.36 - 4.90: 46679 Nonbonded interactions: 117448 Sorted by model distance: nonbonded pdb=" O GLU N 627 " pdb=" NZ LYS N 631 " model vdw 2.195 3.120 nonbonded pdb=" O SER N 251 " pdb=" OG1 THR N 254 " model vdw 2.200 3.040 nonbonded pdb=" O HIS N 65 " pdb=" OG SER N 68 " model vdw 2.212 3.040 nonbonded pdb=" NH1 ARG N 482 " pdb=" O LYS N 631 " model vdw 2.213 3.120 nonbonded pdb=" NE2 GLN Q 34 " pdb=" O LEU Q 59 " model vdw 2.238 3.120 ... (remaining 117443 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'O' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'P' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'Q' and (resid 9 through 49 or (resid 50 and (name N or name CA or name C \ or name O )) or resid 51 through 80)) selection = (chain 'R' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'S' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 80)) selection = (chain 'T' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'U' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'V' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'W' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'X' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'Y' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) selection = (chain 'Z' and (resid 9 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 49 or (resid 50 and (name N or name \ CA or name C or name O )) or resid 51 through 80)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.560 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.570 Check model and map are aligned: 0.110 Set scattering table: 0.130 Process input model: 30.590 Find NCS groups from input model: 0.410 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.670 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8259 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 : 0.006 0.054 14105 Z= 0.381 Angle : 0.746 9.380 19085 Z= 0.408 Chirality : 0.042 0.228 2254 Planarity : 0.004 0.052 2456 Dihedral : 14.600 89.729 4999 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 21.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.25 % Favored : 92.75 % Rotamer: Outliers : 1.05 % Allowed : 10.01 % Favored : 88.94 % 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: -3.45 (0.16), residues: 1862 helix: -1.76 (0.11), residues: 1443 sheet: -4.05 (0.68), residues: 40 loop : -3.42 (0.29), residues: 379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP N 545 HIS 0.007 0.001 HIS M 94 PHE 0.028 0.002 PHE N 427 TYR 0.014 0.002 TYR N 373 ARG 0.006 0.000 ARG N 622 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 471 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 457 time to evaluate : 1.602 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 155 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8151 (tm-30) REVERT: N 580 ASP cc_start: 0.8137 (t70) cc_final: 0.7686 (t0) REVERT: N 585 LEU cc_start: 0.8636 (tp) cc_final: 0.8435 (tp) REVERT: N 618 LEU cc_start: 0.9315 (tp) cc_final: 0.9035 (tp) REVERT: O 64 THR cc_start: 0.9232 (p) cc_final: 0.9013 (p) REVERT: O 77 ASN cc_start: 0.8209 (t0) cc_final: 0.7880 (t0) REVERT: P 12 ARG cc_start: 0.8561 (mtm180) cc_final: 0.8167 (mtm-85) REVERT: P 21 LEU cc_start: 0.9294 (tp) cc_final: 0.8968 (tp) REVERT: P 74 PHE cc_start: 0.8350 (m-10) cc_final: 0.7816 (t80) REVERT: Q 19 MET cc_start: 0.8772 (mtm) cc_final: 0.8467 (mtm) REVERT: Q 65 LEU cc_start: 0.9448 (mm) cc_final: 0.9199 (mm) REVERT: R 60 LEU cc_start: 0.9257 (mt) cc_final: 0.8459 (mm) REVERT: R 63 GLU cc_start: 0.8591 (mp0) cc_final: 0.8306 (mp0) REVERT: R 68 PHE cc_start: 0.8926 (m-10) cc_final: 0.8586 (m-10) REVERT: S 34 GLN cc_start: 0.8469 (mt0) cc_final: 0.7915 (mt0) REVERT: S 52 PHE cc_start: 0.8254 (t80) cc_final: 0.7990 (t80) REVERT: T 32 VAL cc_start: 0.8831 (m) cc_final: 0.8609 (p) REVERT: U 30 THR cc_start: 0.9347 (t) cc_final: 0.9120 (t) REVERT: U 56 LEU cc_start: 0.9134 (mm) cc_final: 0.8754 (mm) REVERT: V 19 MET cc_start: 0.8548 (ptp) cc_final: 0.8341 (ptm) REVERT: V 68 PHE cc_start: 0.8730 (m-80) cc_final: 0.8320 (m-80) REVERT: W 15 ILE cc_start: 0.9583 (mt) cc_final: 0.9382 (mm) REVERT: W 61 LEU cc_start: 0.8405 (tp) cc_final: 0.8202 (tp) REVERT: X 11 ASP cc_start: 0.8347 (m-30) cc_final: 0.7879 (m-30) REVERT: X 19 MET cc_start: 0.8784 (ptm) cc_final: 0.8522 (ptp) REVERT: Y 12 ARG cc_start: 0.8252 (ttm110) cc_final: 0.8012 (mtp-110) REVERT: Y 47 GLU cc_start: 0.8472 (tp30) cc_final: 0.8046 (tp30) REVERT: Z 79 ARG cc_start: 0.8360 (tpp80) cc_final: 0.8093 (tpt90) REVERT: M 23 SER cc_start: 0.9092 (p) cc_final: 0.8822 (p) REVERT: M 94 HIS cc_start: 0.8673 (t70) cc_final: 0.8341 (t-90) REVERT: M 128 TYR cc_start: 0.8592 (t80) cc_final: 0.8323 (t80) REVERT: M 301 ARG cc_start: 0.8181 (tpp80) cc_final: 0.7792 (mmm160) outliers start: 14 outliers final: 10 residues processed: 467 average time/residue: 0.2529 time to fit residues: 170.7132 Evaluate side-chains 395 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 385 time to evaluate : 1.464 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 60 LEU Chi-restraints excluded: chain P residue 10 LEU Chi-restraints excluded: chain S residue 14 LEU Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain M residue 252 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 155 optimal weight: 0.7980 chunk 139 optimal weight: 0.9990 chunk 77 optimal weight: 3.9990 chunk 47 optimal weight: 3.9990 chunk 94 optimal weight: 0.7980 chunk 74 optimal weight: 0.9980 chunk 144 optimal weight: 0.9980 chunk 55 optimal weight: 4.9990 chunk 87 optimal weight: 0.9980 chunk 107 optimal weight: 0.9990 chunk 167 optimal weight: 4.9990 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 95 GLN N 104 GLN N 106 GLN N 116 GLN N 183 HIS ** N 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 237 HIS N 554 GLN ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 652 GLN R 34 GLN R 51 ASN Y 77 ASN Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 126 GLN ** M 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.1678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 14105 Z= 0.231 Angle : 0.703 10.636 19085 Z= 0.347 Chirality : 0.042 0.156 2254 Planarity : 0.005 0.049 2456 Dihedral : 5.908 52.800 2045 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 18.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 4.56 % Allowed : 20.33 % Favored : 75.11 % 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: -1.08 (0.19), residues: 1862 helix: -0.05 (0.13), residues: 1454 sheet: -3.75 (0.71), residues: 40 loop : -2.69 (0.33), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP N 545 HIS 0.006 0.001 HIS N 169 PHE 0.029 0.002 PHE S 68 TYR 0.025 0.002 TYR M 191 ARG 0.007 0.001 ARG M 299 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 508 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 447 time to evaluate : 1.468 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 150 LEU cc_start: 0.9059 (mp) cc_final: 0.8814 (mm) REVERT: N 164 ARG cc_start: 0.7141 (mtp180) cc_final: 0.6490 (mmp80) REVERT: N 183 HIS cc_start: 0.7170 (t-90) cc_final: 0.6818 (t-90) REVERT: N 215 GLU cc_start: 0.7836 (tp30) cc_final: 0.7373 (tp30) REVERT: N 218 ARG cc_start: 0.7909 (ttp80) cc_final: 0.7013 (ttp80) REVERT: N 435 LEU cc_start: 0.6836 (OUTLIER) cc_final: 0.6478 (mm) REVERT: N 476 PHE cc_start: 0.8690 (m-10) cc_final: 0.8425 (m-80) REVERT: N 580 ASP cc_start: 0.8097 (t70) cc_final: 0.7738 (t0) REVERT: N 585 LEU cc_start: 0.8306 (tp) cc_final: 0.8095 (tp) REVERT: N 618 LEU cc_start: 0.9226 (tp) cc_final: 0.8915 (tp) REVERT: N 622 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.8081 (ptt90) REVERT: O 77 ASN cc_start: 0.8507 (t0) cc_final: 0.7857 (t0) REVERT: P 12 ARG cc_start: 0.8243 (mtm180) cc_final: 0.8014 (mtm-85) REVERT: P 19 MET cc_start: 0.8702 (ttm) cc_final: 0.8386 (ttm) REVERT: P 21 LEU cc_start: 0.9176 (tp) cc_final: 0.8866 (tp) REVERT: P 48 ASP cc_start: 0.6971 (p0) cc_final: 0.5824 (p0) REVERT: P 74 PHE cc_start: 0.8265 (m-10) cc_final: 0.7698 (t80) REVERT: R 51 ASN cc_start: 0.8972 (m-40) cc_final: 0.8710 (m110) REVERT: R 60 LEU cc_start: 0.9105 (mt) cc_final: 0.8590 (mm) REVERT: R 68 PHE cc_start: 0.8868 (m-10) cc_final: 0.8624 (m-10) REVERT: U 30 THR cc_start: 0.9246 (t) cc_final: 0.9008 (t) REVERT: W 15 ILE cc_start: 0.9469 (mt) cc_final: 0.9215 (mm) REVERT: W 68 PHE cc_start: 0.8401 (m-10) cc_final: 0.7871 (m-80) REVERT: X 11 ASP cc_start: 0.8272 (m-30) cc_final: 0.8058 (m-30) REVERT: Z 51 ASN cc_start: 0.8516 (OUTLIER) cc_final: 0.8013 (t0) REVERT: M 94 HIS cc_start: 0.8590 (t70) cc_final: 0.8371 (t-90) REVERT: M 132 ASP cc_start: 0.8145 (m-30) cc_final: 0.7886 (m-30) REVERT: M 283 VAL cc_start: 0.8695 (t) cc_final: 0.8361 (p) REVERT: M 301 ARG cc_start: 0.8053 (tpp80) cc_final: 0.7674 (mmm160) outliers start: 61 outliers final: 34 residues processed: 469 average time/residue: 0.2482 time to fit residues: 169.2549 Evaluate side-chains 430 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 393 time to evaluate : 1.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 91 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 282 VAL Chi-restraints excluded: chain N residue 308 VAL Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 621 ILE Chi-restraints excluded: chain N residue 622 ARG Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 10 LEU Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 51 ASN Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 96 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 136 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 92 optimal weight: 0.8980 chunk 51 optimal weight: 10.0000 chunk 139 optimal weight: 4.9990 chunk 113 optimal weight: 4.9990 chunk 46 optimal weight: 0.8980 chunk 167 optimal weight: 0.9990 chunk 180 optimal weight: 40.0000 chunk 149 optimal weight: 0.0570 chunk 165 optimal weight: 1.9990 chunk 57 optimal weight: 8.9990 chunk 134 optimal weight: 3.9990 overall best weight: 0.9702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 386 ASN ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 91 ASN ** M 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 200 ASN ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8175 moved from start: 0.2195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 14105 Z= 0.236 Angle : 0.697 11.600 19085 Z= 0.343 Chirality : 0.041 0.154 2254 Planarity : 0.005 0.048 2456 Dihedral : 5.382 49.418 2038 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 18.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 5.68 % Allowed : 21.90 % Favored : 72.42 % 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: -0.28 (0.19), residues: 1862 helix: 0.55 (0.13), residues: 1441 sheet: -3.39 (0.78), residues: 38 loop : -2.44 (0.33), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP N 625 HIS 0.008 0.001 HIS N 65 PHE 0.049 0.002 PHE S 68 TYR 0.024 0.001 TYR M 191 ARG 0.008 0.000 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 496 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 420 time to evaluate : 1.545 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 6 GLU cc_start: 0.7677 (pt0) cc_final: 0.7283 (pt0) REVERT: N 215 GLU cc_start: 0.7839 (tp30) cc_final: 0.7350 (tp30) REVERT: N 218 ARG cc_start: 0.7919 (ttp80) cc_final: 0.7576 (ttp80) REVERT: N 312 HIS cc_start: 0.6938 (p-80) cc_final: 0.6689 (p-80) REVERT: N 435 LEU cc_start: 0.6851 (OUTLIER) cc_final: 0.6494 (mm) REVERT: N 580 ASP cc_start: 0.8035 (t70) cc_final: 0.7688 (t0) REVERT: N 618 LEU cc_start: 0.9286 (tp) cc_final: 0.8989 (tp) REVERT: N 622 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8102 (tmm160) REVERT: O 11 ASP cc_start: 0.8102 (p0) cc_final: 0.7603 (p0) REVERT: O 77 ASN cc_start: 0.8166 (t0) cc_final: 0.7778 (t0) REVERT: P 12 ARG cc_start: 0.8284 (mtm180) cc_final: 0.7892 (mtm-85) REVERT: P 19 MET cc_start: 0.8759 (ttm) cc_final: 0.8459 (ttm) REVERT: P 74 PHE cc_start: 0.8274 (m-10) cc_final: 0.7696 (t80) REVERT: Q 19 MET cc_start: 0.8620 (mtm) cc_final: 0.8256 (mtm) REVERT: Q 34 GLN cc_start: 0.8998 (mm-40) cc_final: 0.8685 (mm-40) REVERT: R 21 LEU cc_start: 0.9268 (tt) cc_final: 0.8958 (tt) REVERT: R 51 ASN cc_start: 0.8969 (m-40) cc_final: 0.8742 (m110) REVERT: S 21 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.8927 (tp) REVERT: T 19 MET cc_start: 0.8578 (mtm) cc_final: 0.8265 (mtm) REVERT: T 28 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8848 (pt) REVERT: U 56 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8527 (mm) REVERT: U 59 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8365 (tt) REVERT: W 15 ILE cc_start: 0.9425 (mt) cc_final: 0.9148 (mm) REVERT: Y 12 ARG cc_start: 0.8276 (mtp-110) cc_final: 0.7964 (mtm110) REVERT: Y 21 LEU cc_start: 0.9108 (tp) cc_final: 0.8843 (tp) REVERT: Z 19 MET cc_start: 0.8963 (ptm) cc_final: 0.8699 (ptp) REVERT: Z 51 ASN cc_start: 0.7970 (OUTLIER) cc_final: 0.7295 (t0) REVERT: M 94 HIS cc_start: 0.8588 (t70) cc_final: 0.8365 (t-90) REVERT: M 283 VAL cc_start: 0.8669 (t) cc_final: 0.8316 (p) REVERT: M 301 ARG cc_start: 0.8116 (tpp80) cc_final: 0.7717 (mmm160) outliers start: 76 outliers final: 42 residues processed: 459 average time/residue: 0.2432 time to fit residues: 164.4365 Evaluate side-chains 429 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 380 time to evaluate : 1.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 91 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 269 LEU Chi-restraints excluded: chain N residue 282 VAL Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 622 ARG Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 56 LEU Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 72 ILE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 59 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 10 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 51 ASN Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 165 optimal weight: 4.9990 chunk 125 optimal weight: 0.6980 chunk 86 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 chunk 79 optimal weight: 0.9990 chunk 112 optimal weight: 2.9990 chunk 167 optimal weight: 3.9990 chunk 177 optimal weight: 5.9990 chunk 87 optimal weight: 1.9990 chunk 159 optimal weight: 5.9990 chunk 47 optimal weight: 3.9990 overall best weight: 2.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 183 HIS ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 51 ASN Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 126 GLN ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8205 moved from start: 0.2389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 14105 Z= 0.295 Angle : 0.706 11.495 19085 Z= 0.350 Chirality : 0.042 0.174 2254 Planarity : 0.005 0.067 2456 Dihedral : 5.303 48.139 2036 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 18.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 6.43 % Allowed : 23.47 % Favored : 70.10 % 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: 0.01 (0.19), residues: 1862 helix: 0.73 (0.13), residues: 1444 sheet: -3.34 (0.75), residues: 38 loop : -2.27 (0.34), residues: 380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP N 625 HIS 0.007 0.001 HIS N 65 PHE 0.057 0.002 PHE S 68 TYR 0.028 0.002 TYR M 128 ARG 0.009 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 495 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 409 time to evaluate : 1.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. REVERT: N 215 GLU cc_start: 0.7839 (tp30) cc_final: 0.7107 (tp30) REVERT: N 218 ARG cc_start: 0.7996 (ttp80) cc_final: 0.7408 (ttp80) REVERT: N 322 ASP cc_start: 0.7858 (p0) cc_final: 0.7618 (p0) REVERT: N 435 LEU cc_start: 0.6809 (OUTLIER) cc_final: 0.6376 (mm) REVERT: N 580 ASP cc_start: 0.8086 (t70) cc_final: 0.7751 (t0) REVERT: N 618 LEU cc_start: 0.9253 (tp) cc_final: 0.8945 (tp) REVERT: N 622 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.8097 (ttt-90) REVERT: O 77 ASN cc_start: 0.8174 (t0) cc_final: 0.7842 (t0) REVERT: P 12 ARG cc_start: 0.8400 (mtm180) cc_final: 0.8133 (mtm-85) REVERT: P 19 MET cc_start: 0.8786 (ttm) cc_final: 0.8465 (ttm) REVERT: P 74 PHE cc_start: 0.8285 (m-10) cc_final: 0.7688 (t80) REVERT: Q 19 MET cc_start: 0.8413 (mtm) cc_final: 0.7972 (mtm) REVERT: R 10 LEU cc_start: 0.9110 (pp) cc_final: 0.8651 (pp) REVERT: R 21 LEU cc_start: 0.9267 (tt) cc_final: 0.8915 (tp) REVERT: R 51 ASN cc_start: 0.9004 (m-40) cc_final: 0.8720 (m110) REVERT: R 65 LEU cc_start: 0.8645 (OUTLIER) cc_final: 0.8342 (mt) REVERT: R 68 PHE cc_start: 0.8795 (m-80) cc_final: 0.8275 (m-80) REVERT: S 61 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8622 (tt) REVERT: S 79 ARG cc_start: 0.6229 (OUTLIER) cc_final: 0.6005 (mmt90) REVERT: T 19 MET cc_start: 0.8598 (mtm) cc_final: 0.8171 (mtm) REVERT: T 28 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8898 (pt) REVERT: U 56 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8579 (mm) REVERT: U 59 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8550 (tt) REVERT: W 15 ILE cc_start: 0.9425 (mt) cc_final: 0.9146 (mm) REVERT: Z 51 ASN cc_start: 0.8016 (OUTLIER) cc_final: 0.7178 (t0) REVERT: M 94 HIS cc_start: 0.8677 (t70) cc_final: 0.8425 (t-90) REVERT: M 283 VAL cc_start: 0.8757 (t) cc_final: 0.8432 (p) REVERT: M 301 ARG cc_start: 0.8144 (tpp80) cc_final: 0.7710 (mmm160) outliers start: 86 outliers final: 53 residues processed: 451 average time/residue: 0.2419 time to fit residues: 161.8358 Evaluate side-chains 425 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 363 time to evaluate : 1.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 91 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 282 VAL Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 573 ILE Chi-restraints excluded: chain N residue 622 ARG Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 56 LEU Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 72 ILE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 61 LEU Chi-restraints excluded: chain S residue 79 ARG Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 59 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 56 LEU Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 10 LEU Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 51 ASN Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 71 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 148 optimal weight: 4.9990 chunk 100 optimal weight: 0.9990 chunk 2 optimal weight: 6.9990 chunk 132 optimal weight: 1.9990 chunk 73 optimal weight: 6.9990 chunk 151 optimal weight: 6.9990 chunk 122 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 90 optimal weight: 6.9990 chunk 159 optimal weight: 0.8980 chunk 44 optimal weight: 0.0980 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 91 ASN ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.2561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 14105 Z= 0.278 Angle : 0.715 11.536 19085 Z= 0.352 Chirality : 0.042 0.167 2254 Planarity : 0.005 0.053 2456 Dihedral : 5.327 48.249 2036 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 19.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 6.20 % Allowed : 26.61 % Favored : 67.19 % 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: 0.11 (0.20), residues: 1862 helix: 0.76 (0.13), residues: 1458 sheet: -3.23 (0.85), residues: 31 loop : -2.14 (0.34), residues: 373 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP N 625 HIS 0.009 0.001 HIS N 65 PHE 0.068 0.002 PHE S 68 TYR 0.025 0.002 TYR M 191 ARG 0.010 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 490 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 407 time to evaluate : 1.513 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 150 LEU cc_start: 0.9134 (mp) cc_final: 0.8922 (mm) REVERT: N 215 GLU cc_start: 0.7799 (tp30) cc_final: 0.7455 (tp30) REVERT: N 354 PHE cc_start: 0.8806 (OUTLIER) cc_final: 0.8295 (m-10) REVERT: N 435 LEU cc_start: 0.6901 (OUTLIER) cc_final: 0.6521 (mm) REVERT: N 560 SER cc_start: 0.9134 (OUTLIER) cc_final: 0.8143 (t) REVERT: N 563 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7085 (ptt-90) REVERT: N 580 ASP cc_start: 0.8077 (t70) cc_final: 0.7745 (t0) REVERT: N 618 LEU cc_start: 0.9313 (tp) cc_final: 0.9015 (tp) REVERT: O 77 ASN cc_start: 0.8253 (t0) cc_final: 0.7874 (t0) REVERT: P 12 ARG cc_start: 0.8439 (mtm180) cc_final: 0.8119 (mtm-85) REVERT: P 19 MET cc_start: 0.8786 (ttm) cc_final: 0.8481 (ttm) REVERT: P 74 PHE cc_start: 0.8300 (m-10) cc_final: 0.7698 (t80) REVERT: Q 19 MET cc_start: 0.8448 (OUTLIER) cc_final: 0.8008 (mtm) REVERT: R 10 LEU cc_start: 0.9091 (pp) cc_final: 0.8676 (pp) REVERT: R 21 LEU cc_start: 0.9293 (tt) cc_final: 0.8920 (tt) REVERT: R 34 GLN cc_start: 0.8282 (tt0) cc_final: 0.7976 (mt0) REVERT: R 51 ASN cc_start: 0.8969 (m-40) cc_final: 0.8722 (m110) REVERT: T 19 MET cc_start: 0.8639 (mtm) cc_final: 0.8230 (mtm) REVERT: T 28 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8907 (pt) REVERT: U 56 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8509 (mm) REVERT: U 59 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8474 (tt) REVERT: U 63 GLU cc_start: 0.8967 (mp0) cc_final: 0.8765 (mp0) REVERT: W 15 ILE cc_start: 0.9412 (mt) cc_final: 0.9168 (mm) REVERT: Z 51 ASN cc_start: 0.7886 (OUTLIER) cc_final: 0.7128 (t0) REVERT: M 94 HIS cc_start: 0.8655 (t70) cc_final: 0.8353 (t-90) REVERT: M 283 VAL cc_start: 0.8787 (t) cc_final: 0.8437 (p) REVERT: M 301 ARG cc_start: 0.8146 (tpp80) cc_final: 0.7711 (mmm160) REVERT: M 303 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.9029 (mp) outliers start: 83 outliers final: 55 residues processed: 445 average time/residue: 0.2406 time to fit residues: 157.8741 Evaluate side-chains 447 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 382 time to evaluate : 1.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 91 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 269 LEU Chi-restraints excluded: chain N residue 282 VAL Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 560 SER Chi-restraints excluded: chain N residue 563 ARG Chi-restraints excluded: chain N residue 573 ILE Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 56 LEU Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 72 ILE Chi-restraints excluded: chain O residue 76 LEU Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 19 MET Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 28 LEU Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 59 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 56 LEU Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 72 ILE Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 50 SER Chi-restraints excluded: chain Z residue 51 ASN Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Chi-restraints excluded: chain M residue 303 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 59 optimal weight: 9.9990 chunk 160 optimal weight: 4.9990 chunk 35 optimal weight: 2.9990 chunk 104 optimal weight: 0.6980 chunk 43 optimal weight: 0.7980 chunk 178 optimal weight: 5.9990 chunk 147 optimal weight: 0.7980 chunk 82 optimal weight: 7.9990 chunk 14 optimal weight: 3.9990 chunk 58 optimal weight: 0.8980 chunk 93 optimal weight: 0.8980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.2861 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 14105 Z= 0.227 Angle : 0.723 11.435 19085 Z= 0.348 Chirality : 0.042 0.166 2254 Planarity : 0.005 0.093 2456 Dihedral : 5.292 48.879 2036 Min Nonbonded Distance : 2.546 Molprobity Statistics. All-atom Clashscore : 18.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 6.20 % Allowed : 28.10 % Favored : 65.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.20), residues: 1862 helix: 0.93 (0.13), residues: 1448 sheet: -3.23 (0.86), residues: 31 loop : -2.13 (0.33), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP N 625 HIS 0.010 0.001 HIS N 65 PHE 0.079 0.002 PHE S 68 TYR 0.024 0.001 TYR M 128 ARG 0.010 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 500 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 417 time to evaluate : 1.558 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: N 354 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8257 (m-10) REVERT: N 435 LEU cc_start: 0.6903 (OUTLIER) cc_final: 0.6512 (mm) REVERT: N 472 VAL cc_start: 0.9234 (t) cc_final: 0.8975 (p) REVERT: N 476 PHE cc_start: 0.8549 (m-10) cc_final: 0.8336 (m-10) REVERT: N 580 ASP cc_start: 0.8050 (t70) cc_final: 0.7674 (t0) REVERT: N 618 LEU cc_start: 0.9371 (tp) cc_final: 0.9033 (tp) REVERT: O 77 ASN cc_start: 0.8238 (t0) cc_final: 0.7837 (t0) REVERT: P 12 ARG cc_start: 0.8423 (mtm180) cc_final: 0.8070 (mtm-85) REVERT: P 19 MET cc_start: 0.8745 (ttm) cc_final: 0.8491 (ttm) REVERT: P 71 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8678 (tp) REVERT: P 74 PHE cc_start: 0.8290 (m-10) cc_final: 0.7697 (t80) REVERT: R 10 LEU cc_start: 0.8968 (pp) cc_final: 0.8536 (pp) REVERT: R 21 LEU cc_start: 0.9285 (tt) cc_final: 0.8905 (tp) REVERT: R 51 ASN cc_start: 0.8941 (m-40) cc_final: 0.8706 (m110) REVERT: T 19 MET cc_start: 0.8623 (mtm) cc_final: 0.8164 (mtm) REVERT: T 28 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8856 (pt) REVERT: T 45 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9137 (mp) REVERT: U 56 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8529 (mm) REVERT: W 15 ILE cc_start: 0.9451 (mt) cc_final: 0.9141 (mm) REVERT: Z 51 ASN cc_start: 0.7710 (OUTLIER) cc_final: 0.6838 (t0) REVERT: M 301 ARG cc_start: 0.8107 (tpp80) cc_final: 0.7732 (mmm160) outliers start: 83 outliers final: 50 residues processed: 458 average time/residue: 0.2346 time to fit residues: 159.7857 Evaluate side-chains 449 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 392 time to evaluate : 1.566 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 38 GLU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 269 LEU Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 432 LEU Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 497 GLU Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 51 ASN Chi-restraints excluded: chain P residue 66 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 45 ILE Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain Z residue 51 ASN Chi-restraints excluded: chain M residue 5 PHE Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 171 optimal weight: 5.9990 chunk 20 optimal weight: 0.4980 chunk 101 optimal weight: 8.9990 chunk 130 optimal weight: 0.9990 chunk 100 optimal weight: 0.9980 chunk 149 optimal weight: 3.9990 chunk 99 optimal weight: 3.9990 chunk 177 optimal weight: 6.9990 chunk 110 optimal weight: 0.9990 chunk 108 optimal weight: 1.9990 chunk 81 optimal weight: 5.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 51 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8152 moved from start: 0.3033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 14105 Z= 0.239 Angle : 0.726 10.652 19085 Z= 0.353 Chirality : 0.042 0.165 2254 Planarity : 0.005 0.056 2456 Dihedral : 5.246 50.219 2036 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 18.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.99 % Favored : 95.01 % Rotamer: Outliers : 5.53 % Allowed : 29.60 % Favored : 64.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.20), residues: 1862 helix: 0.88 (0.13), residues: 1464 sheet: -3.19 (0.86), residues: 31 loop : -2.02 (0.34), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP N 625 HIS 0.009 0.001 HIS N 65 PHE 0.064 0.002 PHE S 68 TYR 0.025 0.001 TYR M 191 ARG 0.012 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 483 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 409 time to evaluate : 1.742 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 155 GLU cc_start: 0.8442 (tm-30) cc_final: 0.8148 (tm-30) REVERT: N 243 ARG cc_start: 0.8278 (ttp-110) cc_final: 0.8075 (ptt90) REVERT: N 354 PHE cc_start: 0.8820 (OUTLIER) cc_final: 0.8344 (m-10) REVERT: N 435 LEU cc_start: 0.6912 (OUTLIER) cc_final: 0.6521 (mm) REVERT: N 580 ASP cc_start: 0.8044 (t70) cc_final: 0.7677 (t0) REVERT: N 618 LEU cc_start: 0.9356 (tp) cc_final: 0.8967 (tp) REVERT: O 77 ASN cc_start: 0.8071 (t0) cc_final: 0.7625 (t0) REVERT: P 19 MET cc_start: 0.8571 (ttm) cc_final: 0.8207 (ttm) REVERT: P 71 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8680 (tp) REVERT: P 74 PHE cc_start: 0.8253 (m-10) cc_final: 0.7700 (t80) REVERT: R 10 LEU cc_start: 0.9027 (pp) cc_final: 0.8443 (pp) REVERT: R 14 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9050 (mp) REVERT: R 21 LEU cc_start: 0.9299 (tt) cc_final: 0.8788 (tp) REVERT: R 51 ASN cc_start: 0.8892 (m-40) cc_final: 0.8663 (m110) REVERT: R 65 LEU cc_start: 0.8673 (mt) cc_final: 0.8255 (mt) REVERT: R 68 PHE cc_start: 0.8742 (m-80) cc_final: 0.8079 (m-80) REVERT: T 19 MET cc_start: 0.8572 (mtm) cc_final: 0.8165 (mtm) REVERT: T 28 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8823 (pt) REVERT: U 56 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8514 (mm) REVERT: W 15 ILE cc_start: 0.9444 (mt) cc_final: 0.9127 (mm) REVERT: M 107 ARG cc_start: 0.7899 (mtm-85) cc_final: 0.7651 (ttp-110) REVERT: M 168 LEU cc_start: 0.8893 (tt) cc_final: 0.8672 (tt) REVERT: M 226 ASP cc_start: 0.7032 (p0) cc_final: 0.6681 (p0) REVERT: M 301 ARG cc_start: 0.8069 (tpp80) cc_final: 0.7735 (mmm160) outliers start: 74 outliers final: 50 residues processed: 448 average time/residue: 0.2384 time to fit residues: 158.7813 Evaluate side-chains 441 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 385 time to evaluate : 1.661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 38 GLU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 432 LEU Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 497 GLU Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 54 THR Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 67 ILE Chi-restraints excluded: chain Y residue 72 ILE Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain M residue 5 PHE Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 109 optimal weight: 0.9980 chunk 70 optimal weight: 0.9980 chunk 105 optimal weight: 2.9990 chunk 53 optimal weight: 5.9990 chunk 34 optimal weight: 0.0870 chunk 112 optimal weight: 6.9990 chunk 120 optimal weight: 0.9990 chunk 87 optimal weight: 4.9990 chunk 16 optimal weight: 7.9990 chunk 139 optimal weight: 0.9990 chunk 161 optimal weight: 2.9990 overall best weight: 0.8162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 386 ASN ** N 605 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.3251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 14105 Z= 0.227 Angle : 0.752 10.615 19085 Z= 0.360 Chirality : 0.043 0.181 2254 Planarity : 0.005 0.057 2456 Dihedral : 5.221 54.383 2036 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 17.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.05 % Favored : 94.95 % Rotamer: Outliers : 5.08 % Allowed : 30.87 % Favored : 64.05 % 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: 0.31 (0.20), residues: 1862 helix: 0.87 (0.13), residues: 1464 sheet: -3.16 (0.88), residues: 31 loop : -2.02 (0.33), residues: 367 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP N 625 HIS 0.009 0.001 HIS N 65 PHE 0.084 0.002 PHE S 68 TYR 0.025 0.001 TYR M 191 ARG 0.013 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 475 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 407 time to evaluate : 1.494 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. revert: symmetry clash TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: N 155 GLU cc_start: 0.8455 (tm-30) cc_final: 0.8165 (tm-30) REVERT: N 354 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8235 (m-10) REVERT: N 435 LEU cc_start: 0.6895 (OUTLIER) cc_final: 0.6515 (mm) REVERT: N 580 ASP cc_start: 0.8034 (t70) cc_final: 0.7677 (t0) REVERT: O 77 ASN cc_start: 0.7853 (t0) cc_final: 0.7404 (t0) REVERT: P 19 MET cc_start: 0.8545 (ttm) cc_final: 0.8221 (ttm) REVERT: P 71 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8673 (tp) REVERT: P 74 PHE cc_start: 0.8278 (m-10) cc_final: 0.7621 (t80) REVERT: R 10 LEU cc_start: 0.8970 (pp) cc_final: 0.8395 (pp) REVERT: R 14 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9075 (mp) REVERT: R 21 LEU cc_start: 0.9377 (tt) cc_final: 0.8923 (tt) REVERT: R 68 PHE cc_start: 0.8699 (m-80) cc_final: 0.8295 (m-80) REVERT: T 19 MET cc_start: 0.8572 (mtm) cc_final: 0.8193 (mtm) REVERT: T 28 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8860 (pt) REVERT: T 45 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9144 (mp) REVERT: U 56 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8514 (mm) REVERT: W 15 ILE cc_start: 0.9442 (mt) cc_final: 0.9133 (mm) REVERT: M 226 ASP cc_start: 0.7003 (p0) cc_final: 0.6693 (p0) REVERT: M 301 ARG cc_start: 0.8043 (tpp80) cc_final: 0.7699 (mmm160) outliers start: 68 outliers final: 51 residues processed: 443 average time/residue: 0.2327 time to fit residues: 153.9056 Evaluate side-chains 436 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 378 time to evaluate : 1.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 38 GLU Chi-restraints excluded: chain N residue 119 LEU Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 432 LEU Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 497 GLU Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 45 ILE Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 54 THR Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 67 ILE Chi-restraints excluded: chain Y residue 72 ILE Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain M residue 5 PHE Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 32 SER Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 169 optimal weight: 0.6980 chunk 155 optimal weight: 0.7980 chunk 165 optimal weight: 0.7980 chunk 99 optimal weight: 5.9990 chunk 71 optimal weight: 9.9990 chunk 129 optimal weight: 4.9990 chunk 50 optimal weight: 2.9990 chunk 149 optimal weight: 0.6980 chunk 156 optimal weight: 1.9990 chunk 164 optimal weight: 1.9990 chunk 108 optimal weight: 1.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 386 ASN S 34 GLN ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.3381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 14105 Z= 0.238 Angle : 0.763 11.613 19085 Z= 0.367 Chirality : 0.043 0.172 2254 Planarity : 0.005 0.060 2456 Dihedral : 5.238 56.207 2036 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 17.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 5.01 % Allowed : 31.76 % Favored : 63.23 % 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: 0.32 (0.20), residues: 1862 helix: 0.87 (0.13), residues: 1465 sheet: -3.11 (0.88), residues: 31 loop : -1.97 (0.34), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP N 625 HIS 0.010 0.001 HIS N 65 PHE 0.077 0.002 PHE S 68 TYR 0.023 0.001 TYR M 191 ARG 0.014 0.001 ARG N 158 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 467 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 400 time to evaluate : 1.490 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: N 155 GLU cc_start: 0.8443 (tm-30) cc_final: 0.8181 (tm-30) REVERT: N 354 PHE cc_start: 0.8822 (OUTLIER) cc_final: 0.8237 (m-10) REVERT: N 435 LEU cc_start: 0.6914 (OUTLIER) cc_final: 0.6491 (mm) REVERT: N 470 PHE cc_start: 0.8121 (m-80) cc_final: 0.7835 (m-80) REVERT: N 580 ASP cc_start: 0.8048 (t70) cc_final: 0.7683 (t0) REVERT: O 77 ASN cc_start: 0.7866 (t0) cc_final: 0.7414 (t0) REVERT: P 19 MET cc_start: 0.8547 (ttm) cc_final: 0.8228 (ttm) REVERT: P 71 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8635 (tp) REVERT: P 74 PHE cc_start: 0.8284 (m-10) cc_final: 0.7627 (t80) REVERT: R 14 LEU cc_start: 0.9512 (OUTLIER) cc_final: 0.9303 (mp) REVERT: R 68 PHE cc_start: 0.8755 (m-80) cc_final: 0.8341 (m-80) REVERT: S 19 MET cc_start: 0.7926 (mmt) cc_final: 0.7685 (mmt) REVERT: T 19 MET cc_start: 0.8583 (mtm) cc_final: 0.8185 (mtm) REVERT: T 28 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8862 (pt) REVERT: T 45 ILE cc_start: 0.9386 (OUTLIER) cc_final: 0.9135 (mp) REVERT: U 56 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8499 (mm) REVERT: W 15 ILE cc_start: 0.9435 (mt) cc_final: 0.9134 (mm) REVERT: M 88 LEU cc_start: 0.9278 (mt) cc_final: 0.8919 (mm) REVERT: M 168 LEU cc_start: 0.8856 (tt) cc_final: 0.8615 (tt) REVERT: M 226 ASP cc_start: 0.6954 (p0) cc_final: 0.6634 (p0) REVERT: M 301 ARG cc_start: 0.8077 (tpp80) cc_final: 0.7700 (mmm160) outliers start: 67 outliers final: 51 residues processed: 436 average time/residue: 0.2265 time to fit residues: 148.3775 Evaluate side-chains 436 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 378 time to evaluate : 1.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 38 GLU Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 149 GLU Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 497 GLU Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain S residue 67 ILE Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 45 ILE Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 54 THR Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 67 ILE Chi-restraints excluded: chain Y residue 72 ILE Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain M residue 5 PHE Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 32 SER Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 174 optimal weight: 5.9990 chunk 106 optimal weight: 9.9990 chunk 82 optimal weight: 0.6980 chunk 121 optimal weight: 6.9990 chunk 183 optimal weight: 20.0000 chunk 168 optimal weight: 9.9990 chunk 145 optimal weight: 0.9990 chunk 15 optimal weight: 4.9990 chunk 112 optimal weight: 0.9980 chunk 89 optimal weight: 3.9990 chunk 115 optimal weight: 0.6980 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 25 GLN ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.3436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 14105 Z= 0.265 Angle : 0.794 11.550 19085 Z= 0.381 Chirality : 0.045 0.420 2254 Planarity : 0.005 0.063 2456 Dihedral : 5.254 59.268 2036 Min Nonbonded Distance : 2.445 Molprobity Statistics. All-atom Clashscore : 18.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 5.08 % Allowed : 32.06 % Favored : 62.86 % 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: 0.34 (0.20), residues: 1862 helix: 0.86 (0.13), residues: 1465 sheet: -3.02 (0.90), residues: 31 loop : -1.86 (0.34), residues: 366 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.101 0.002 TRP N 625 HIS 0.009 0.001 HIS N 65 PHE 0.078 0.002 PHE S 68 TYR 0.030 0.001 TYR M 191 ARG 0.015 0.001 ARG Q 49 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3724 Ramachandran restraints generated. 1862 Oldfield, 0 Emsley, 1862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 458 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 390 time to evaluate : 1.360 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "LEU T 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU W 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU X 80 " (corrupted residue). Skipping it. TARDY: cannot create tardy model for: "LEU Y 80 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: N 155 GLU cc_start: 0.8442 (tm-30) cc_final: 0.8172 (tm-30) REVERT: N 354 PHE cc_start: 0.8851 (OUTLIER) cc_final: 0.8278 (m-10) REVERT: N 435 LEU cc_start: 0.6758 (OUTLIER) cc_final: 0.6318 (mm) REVERT: N 470 PHE cc_start: 0.8135 (m-80) cc_final: 0.7858 (m-80) REVERT: N 580 ASP cc_start: 0.8096 (t70) cc_final: 0.7696 (t0) REVERT: O 77 ASN cc_start: 0.7900 (t0) cc_final: 0.7467 (t0) REVERT: P 19 MET cc_start: 0.8556 (ttm) cc_final: 0.8326 (ttm) REVERT: P 71 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8622 (tp) REVERT: P 74 PHE cc_start: 0.8276 (m-10) cc_final: 0.7540 (t80) REVERT: Q 49 ARG cc_start: 0.6844 (ttm110) cc_final: 0.6455 (mtm-85) REVERT: R 19 MET cc_start: 0.8074 (mtt) cc_final: 0.7853 (mmm) REVERT: R 68 PHE cc_start: 0.8806 (m-80) cc_final: 0.8406 (m-80) REVERT: S 19 MET cc_start: 0.7906 (mmt) cc_final: 0.7690 (mmt) REVERT: T 19 MET cc_start: 0.8609 (mtm) cc_final: 0.8198 (mtm) REVERT: T 28 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8862 (pt) REVERT: T 45 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9127 (mp) REVERT: U 56 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8533 (mm) REVERT: V 14 LEU cc_start: 0.8577 (mm) cc_final: 0.8348 (mm) REVERT: W 15 ILE cc_start: 0.9436 (mt) cc_final: 0.9116 (mm) REVERT: W 68 PHE cc_start: 0.7973 (m-10) cc_final: 0.7591 (m-80) REVERT: M 107 ARG cc_start: 0.7842 (mtm-85) cc_final: 0.7640 (ttp-110) REVERT: M 168 LEU cc_start: 0.8891 (tt) cc_final: 0.8648 (tt) REVERT: M 226 ASP cc_start: 0.6964 (p0) cc_final: 0.6649 (p0) REVERT: M 301 ARG cc_start: 0.8097 (tpp80) cc_final: 0.7705 (mmm160) outliers start: 68 outliers final: 54 residues processed: 427 average time/residue: 0.2244 time to fit residues: 144.5653 Evaluate side-chains 444 residues out of total 1377 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 384 time to evaluate : 1.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain N residue 38 GLU Chi-restraints excluded: chain N residue 139 ARG Chi-restraints excluded: chain N residue 149 GLU Chi-restraints excluded: chain N residue 150 LEU Chi-restraints excluded: chain N residue 269 LEU Chi-restraints excluded: chain N residue 302 VAL Chi-restraints excluded: chain N residue 333 LEU Chi-restraints excluded: chain N residue 354 PHE Chi-restraints excluded: chain N residue 407 VAL Chi-restraints excluded: chain N residue 432 LEU Chi-restraints excluded: chain N residue 435 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 497 GLU Chi-restraints excluded: chain N residue 638 ASN Chi-restraints excluded: chain N residue 648 VAL Chi-restraints excluded: chain O residue 14 LEU Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 LEU Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 56 LEU Chi-restraints excluded: chain R residue 67 ILE Chi-restraints excluded: chain S residue 67 ILE Chi-restraints excluded: chain T residue 11 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 45 ILE Chi-restraints excluded: chain T residue 50 SER Chi-restraints excluded: chain T residue 51 ASN Chi-restraints excluded: chain T residue 80 LEU Chi-restraints excluded: chain U residue 23 VAL Chi-restraints excluded: chain U residue 54 THR Chi-restraints excluded: chain U residue 56 LEU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain V residue 59 LEU Chi-restraints excluded: chain V residue 61 LEU Chi-restraints excluded: chain V residue 70 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 57 ILE Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 70 LEU Chi-restraints excluded: chain W residue 77 ASN Chi-restraints excluded: chain W residue 80 LEU Chi-restraints excluded: chain X residue 80 LEU Chi-restraints excluded: chain Y residue 67 ILE Chi-restraints excluded: chain Y residue 72 ILE Chi-restraints excluded: chain Y residue 80 LEU Chi-restraints excluded: chain M residue 5 PHE Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 32 SER Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain M residue 119 LEU Chi-restraints excluded: chain M residue 140 LEU Chi-restraints excluded: chain M residue 219 LEU Chi-restraints excluded: chain M residue 225 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 184 random chunks: chunk 155 optimal weight: 0.9990 chunk 44 optimal weight: 0.7980 chunk 134 optimal weight: 4.9990 chunk 21 optimal weight: 4.9990 chunk 40 optimal weight: 3.9990 chunk 146 optimal weight: 1.9990 chunk 61 optimal weight: 0.9980 chunk 150 optimal weight: 3.9990 chunk 18 optimal weight: 6.9990 chunk 26 optimal weight: 0.8980 chunk 128 optimal weight: 0.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN ** T 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.112867 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.092844 restraints weight = 33200.271| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.095519 restraints weight = 19498.348| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3347 r_free = 0.3347 target = 0.097295 restraints weight = 13372.914| |-----------------------------------------------------------------------------| r_work (final): 0.3352 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 14105 Z= 0.240 Angle : 0.794 10.977 19085 Z= 0.380 Chirality : 0.044 0.382 2254 Planarity : 0.005 0.062 2456 Dihedral : 5.242 59.687 2036 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 18.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 4.56 % Allowed : 32.74 % Favored : 62.71 % 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: 0.39 (0.20), residues: 1862 helix: 0.89 (0.13), residues: 1467 sheet: -3.03 (0.90), residues: 31 loop : -1.86 (0.34), residues: 364 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.002 TRP N 625 HIS 0.009 0.001 HIS N 65 PHE 0.076 0.002 PHE S 68 TYR 0.029 0.001 TYR M 191 ARG 0.015 0.001 ARG Q 49 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3203.36 seconds wall clock time: 57 minutes 18.20 seconds (3438.20 seconds total)