Starting phenix.real_space_refine on Wed Mar 20 01:25:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aav_11693/03_2024/7aav_11693_updated.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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: 6 Type Number sf(0) Gaussians P 190 5.49 5 Mg 1 5.21 5 S 7 5.16 5 C 15454 2.51 5 N 4868 2.21 5 O 5347 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "r ARG 417": "NH1" <-> "NH2" Residue "K ARG 385": "NH1" <-> "NH2" Residue "K ARG 388": "NH1" <-> "NH2" Residue "A ARG 71": "NH1" <-> "NH2" Residue "A ARG 152": "NH1" <-> "NH2" Residue "A ARG 635": "NH1" <-> "NH2" Residue "A ARG 781": "NH1" <-> "NH2" Residue "A ARG 1100": "NH1" <-> "NH2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25867 Number of models: 1 Model: "" Number of chains: 19 Chain: "r" Number of atoms: 4834 Number of conformers: 1 Conformer: "" Number of residues, atoms: 895, 4834 Classifications: {'peptide': 895} Incomplete info: {'truncation_to_alanine': 683} Link IDs: {'PTRANS': 55, 'TRANS': 839} Unresolved non-hydrogen bonds: 2309 Unresolved non-hydrogen angles: 2945 Unresolved non-hydrogen dihedrals: 1831 Unresolved non-hydrogen chiralities: 269 Planarities with less than four sites: {'GLN:plan1': 29, 'HIS:plan': 15, 'TYR:plan': 21, 'ASN:plan1': 25, 'TRP:plan': 3, 'ASP:plan': 58, 'PHE:plan': 22, 'GLU:plan': 65, 'ARG:plan': 38} Unresolved non-hydrogen planarities: 1196 Chain: "Q" Number of atoms: 758 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 758 Classifications: {'peptide': 138} Incomplete info: {'truncation_to_alanine': 110} Link IDs: {'PTRANS': 6, 'TRANS': 131} Unresolved non-hydrogen bonds: 405 Unresolved non-hydrogen angles: 501 Unresolved non-hydrogen dihedrals: 336 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 6, 'TYR:plan': 4, 'ASN:plan1': 4, 'TRP:plan': 1, 'HIS:plan': 2, 'PHE:plan': 2, 'GLU:plan': 14, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 221 Chain: "L" Number of atoms: 517 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 517 Classifications: {'peptide': 103} Incomplete info: {'truncation_to_alanine': 85} Link IDs: {'PTRANS': 3, 'TRANS': 99} Unresolved non-hydrogen bonds: 360 Unresolved non-hydrogen angles: 459 Unresolved non-hydrogen dihedrals: 320 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 3, 'TYR:plan': 3, 'ASN:plan1': 2, 'TRP:plan': 6, 'ASP:plan': 3, 'PHE:plan': 1, 'GLU:plan': 10, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 211 Chain: "R" Number of atoms: 219 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 219 Classifications: {'peptide': 44} Incomplete info: {'truncation_to_alanine': 42} Link IDs: {'TRANS': 43} Unresolved non-hydrogen bonds: 173 Unresolved non-hydrogen angles: 214 Unresolved non-hydrogen dihedrals: 152 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 7, 'PHE:plan': 4, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 104 Chain: "K" Number of atoms: 779 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 779 Classifications: {'peptide': 123} Incomplete info: {'truncation_to_alanine': 70} Link IDs: {'PTRANS': 2, 'TRANS': 120} Unresolved non-hydrogen bonds: 282 Unresolved non-hydrogen angles: 349 Unresolved non-hydrogen dihedrals: 232 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 1, 'GLU:plan': 19, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 187 Chain: "G" Number of atoms: 1604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 1604 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 262} Link IDs: {'PTRANS': 13, 'TRANS': 306} Unresolved non-hydrogen bonds: 968 Unresolved non-hydrogen angles: 1264 Unresolved non-hydrogen dihedrals: 823 Unresolved non-hydrogen chiralities: 98 Planarities with less than four sites: {'GLN:plan1': 10, 'ASP:plan': 20, 'TYR:plan': 8, 'ASN:plan1': 11, 'TRP:plan': 11, 'HIS:plan': 17, 'PHE:plan': 8, 'GLU:plan': 10, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 551 Chain: "Z" Number of atoms: 622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 622 Classifications: {'RNA': 29} Modifications used: {'rna2p_pur': 4, 'rna2p_pyr': 4, 'rna3p_pur': 13, 'rna3p_pyr': 8} Link IDs: {'rna2p': 8, 'rna3p': 20} Chain: "8" Number of atoms: 92 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 92 Classifications: {'peptide': 18} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 1, 'TRANS': 16} Unresolved non-hydrogen bonds: 70 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "I" Number of atoms: 883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 883 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 154} Link IDs: {'PTRANS': 6, 'TRANS': 169} Unresolved non-hydrogen bonds: 601 Unresolved non-hydrogen angles: 764 Unresolved non-hydrogen dihedrals: 500 Unresolved non-hydrogen chiralities: 52 Planarities with less than four sites: {'GLN:plan1': 6, 'ARG:plan': 11, 'TYR:plan': 11, 'ASN:plan1': 7, 'TRP:plan': 1, 'HIS:plan': 4, 'PHE:plan': 7, 'GLU:plan': 18, 'ASP:plan': 9} Unresolved non-hydrogen planarities: 347 Chain: "A" Number of atoms: 9649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1656, 9649 Classifications: {'peptide': 1656} Incomplete info: {'truncation_to_alanine': 1171} Link IDs: {'PTRANS': 91, 'TRANS': 1564} Chain breaks: 2 Unresolved non-hydrogen bonds: 4350 Unresolved non-hydrogen angles: 5538 Unresolved non-hydrogen dihedrals: 3563 Unresolved non-hydrogen chiralities: 379 Planarities with less than four sites: {'GLN:plan1': 66, 'ASP:plan': 98, 'TYR:plan': 40, 'ASN:plan1': 83, 'TRP:plan': 17, 'HIS:plan': 38, 'PHE:plan': 43, 'GLU:plan': 92, 'ARG:plan': 103} Unresolved non-hydrogen planarities: 2571 Chain: "P" Number of atoms: 825 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 825 Classifications: {'peptide': 162} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 134} Link IDs: {'PTRANS': 12, 'TRANS': 149} Chain breaks: 1 Unresolved non-hydrogen bonds: 519 Unresolved non-hydrogen angles: 655 Unresolved non-hydrogen dihedrals: 442 Unresolved non-hydrogen chiralities: 38 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 8, 'ASN:plan1': 5, 'TRP:plan': 3, 'ASP:plan': 12, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 13} Unresolved non-hydrogen planarities: 299 Chain: "v" Number of atoms: 1053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1053 Classifications: {'peptide': 206} Incomplete info: {'truncation_to_alanine': 164} Link IDs: {'PTRANS': 15, 'TRANS': 190} Chain breaks: 3 Unresolved non-hydrogen bonds: 645 Unresolved non-hydrogen angles: 799 Unresolved non-hydrogen dihedrals: 546 Unresolved non-hydrogen chiralities: 35 Planarities with less than four sites: {'GLN:plan1': 15, 'HIS:plan': 3, 'TYR:plan': 6, 'ASN:plan1': 7, 'TRP:plan': 3, 'ASP:plan': 9, 'PHE:plan': 5, 'GLU:plan': 22, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 395 Chain: "N" Number of atoms: 277 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 277 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 53} Link IDs: {'TRANS': 55} Unresolved non-hydrogen bonds: 189 Unresolved non-hydrogen angles: 233 Unresolved non-hydrogen dihedrals: 159 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 4, 'TYR:plan': 2, 'ASN:plan1': 5, 'HIS:plan': 2, 'PHE:plan': 2, 'GLU:plan': 3, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 103 Chain: "2" Number of atoms: 215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 215 Classifications: {'RNA': 10} Modifications used: {'rna2p_pur': 1, 'rna2p_pyr': 1, 'rna3p_pur': 5, 'rna3p_pyr': 3} Link IDs: {'rna2p': 1, 'rna3p': 8} Chain: "5" Number of atoms: 1453 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 1453 Classifications: {'RNA': 69} Modifications used: {'rna2p_pur': 11, 'rna2p_pyr': 5, 'rna3p_pur': 19, 'rna3p_pyr': 34} Link IDs: {'rna2p': 16, 'rna3p': 52} Chain: "6" Number of atoms: 1560 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 1560 Classifications: {'RNA': 73} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 7, 'rna3p_pur': 33, 'rna3p_pyr': 25} Link IDs: {'rna2p': 15, 'rna3p': 57} Chain breaks: 1 Chain: "q" Number of atoms: 458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 458 Classifications: {'peptide': 73} Incomplete info: {'truncation_to_alanine': 44} Link IDs: {'TRANS': 72} Unresolved non-hydrogen bonds: 142 Unresolved non-hydrogen angles: 176 Unresolved non-hydrogen dihedrals: 110 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 7, 'ASN:plan1': 4, 'HIS:plan': 1, 'GLU:plan': 3, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 Chain: "r" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'KGN': 1} Classifications: {'undetermined': 1} Time building chain proxies: 14.88, per 1000 atoms: 0.58 Number of scatterers: 25867 At special positions: 0 Unit cell: (190.24, 156.6, 171.68, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 7 16.00 P 190 15.00 Mg 1 11.99 O 5347 8.00 N 4868 7.00 C 15454 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 10.72 Conformation dependent library (CDL) restraints added in 5.5 seconds 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7550 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 124 helices and 25 sheets defined 33.8% alpha, 6.3% beta 41 base pairs and 76 stacking pairs defined. Time for finding SS restraints: 11.45 Creating SS restraints... Processing helix chain 'r' and resid 119 through 124 removed outlier: 3.552A pdb=" N MET r 123 " --> pdb=" O LEU r 119 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP r 124 " --> pdb=" O ALA r 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 119 through 124' Processing helix chain 'r' and resid 143 through 153 removed outlier: 3.643A pdb=" N ASP r 147 " --> pdb=" O THR r 143 " (cutoff:3.500A) Processing helix chain 'r' and resid 172 through 177 Processing helix chain 'r' and resid 209 through 219 removed outlier: 3.867A pdb=" N SER r 212 " --> pdb=" O VAL r 209 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N ASP r 213 " --> pdb=" O ASN r 210 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR r 216 " --> pdb=" O ASP r 213 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA r 217 " --> pdb=" O GLU r 214 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU r 219 " --> pdb=" O THR r 216 " (cutoff:3.500A) Processing helix chain 'r' and resid 237 through 248 Processing helix chain 'r' and resid 260 through 265 removed outlier: 4.366A pdb=" N LEU r 265 " --> pdb=" O ARG r 262 " (cutoff:3.500A) Processing helix chain 'r' and resid 271 through 289 removed outlier: 3.544A pdb=" N TYR r 275 " --> pdb=" O PRO r 271 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR r 276 " --> pdb=" O THR r 272 " (cutoff:3.500A) Processing helix chain 'r' and resid 320 through 329 removed outlier: 3.641A pdb=" N ALA r 324 " --> pdb=" O LEU r 320 " (cutoff:3.500A) Processing helix chain 'r' and resid 369 through 372 No H-bonds generated for 'chain 'r' and resid 369 through 372' Processing helix chain 'r' and resid 374 through 385 removed outlier: 3.560A pdb=" N VAL r 384 " --> pdb=" O ILE r 380 " (cutoff:3.500A) Processing helix chain 'r' and resid 392 through 398 Processing helix chain 'r' and resid 405 through 408 No H-bonds generated for 'chain 'r' and resid 405 through 408' Processing helix chain 'r' and resid 412 through 423 Processing helix chain 'r' and resid 428 through 435 Processing helix chain 'r' and resid 446 through 452 Processing helix chain 'r' and resid 461 through 464 No H-bonds generated for 'chain 'r' and resid 461 through 464' Processing helix chain 'r' and resid 600 through 613 Processing helix chain 'r' and resid 634 through 646 removed outlier: 3.584A pdb=" N ASP r 643 " --> pdb=" O CYS r 639 " (cutoff:3.500A) Processing helix chain 'r' and resid 694 through 701 Processing helix chain 'r' and resid 711 through 720 removed outlier: 3.514A pdb=" N PHE r 717 " --> pdb=" O LYS r 713 " (cutoff:3.500A) Processing helix chain 'r' and resid 726 through 730 Processing helix chain 'r' and resid 737 through 739 No H-bonds generated for 'chain 'r' and resid 737 through 739' Processing helix chain 'r' and resid 765 through 773 Processing helix chain 'r' and resid 807 through 821 Processing helix chain 'r' and resid 844 through 852 Processing helix chain 'r' and resid 883 through 890 Processing helix chain 'r' and resid 929 through 939 removed outlier: 3.521A pdb=" N ARG r 938 " --> pdb=" O MET r 934 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ARG r 939 " --> pdb=" O ILE r 935 " (cutoff:3.500A) Processing helix chain 'r' and resid 949 through 952 Processing helix chain 'Q' and resid 19 through 33 Processing helix chain 'Q' and resid 47 through 64 removed outlier: 3.682A pdb=" N ILE Q 60 " --> pdb=" O LYS Q 56 " (cutoff:3.500A) Processing helix chain 'Q' and resid 72 through 81 Processing helix chain 'Q' and resid 86 through 93 Processing helix chain 'L' and resid 13 through 24 Processing helix chain 'L' and resid 31 through 38 removed outlier: 3.706A pdb=" N LEU L 37 " --> pdb=" O ARG L 33 " (cutoff:3.500A) Processing helix chain 'L' and resid 43 through 49 Processing helix chain 'L' and resid 65 through 77 removed outlier: 3.708A pdb=" N LYS L 76 " --> pdb=" O LEU L 72 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 89 Proline residue: L 87 - end of helix Processing helix chain 'L' and resid 96 through 107 Processing helix chain 'R' and resid 218 through 223 Processing helix chain 'K' and resid 272 through 313 removed outlier: 3.864A pdb=" N LEU K 297 " --> pdb=" O ASP K 293 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU K 298 " --> pdb=" O ARG K 294 " (cutoff:3.500A) Processing helix chain '8' and resid 122 through 130 removed outlier: 3.506A pdb=" N ARG 8 130 " --> pdb=" O GLU 8 126 " (cutoff:3.500A) Processing helix chain 'I' and resid 23 through 30 removed outlier: 3.748A pdb=" N ARG I 28 " --> pdb=" O ILE I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 36 No H-bonds generated for 'chain 'I' and resid 33 through 36' Processing helix chain 'I' and resid 44 through 53 removed outlier: 3.657A pdb=" N VAL I 48 " --> pdb=" O ALA I 44 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 80 Processing helix chain 'I' and resid 84 through 92 Processing helix chain 'I' and resid 97 through 110 removed outlier: 3.664A pdb=" N TYR I 106 " --> pdb=" O LEU I 102 " (cutoff:3.500A) Processing helix chain 'I' and resid 113 through 120 Processing helix chain 'I' and resid 122 through 125 removed outlier: 3.541A pdb=" N ASN I 125 " --> pdb=" O PRO I 122 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 122 through 125' Processing helix chain 'I' and resid 144 through 151 Processing helix chain 'I' and resid 168 through 174 removed outlier: 3.540A pdb=" N GLU I 173 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ALA I 174 " --> pdb=" O VAL I 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 66 through 69 No H-bonds generated for 'chain 'A' and resid 66 through 69' Processing helix chain 'A' and resid 85 through 93 removed outlier: 3.846A pdb=" N LEU A 92 " --> pdb=" O TYR A 88 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 104 Processing helix chain 'A' and resid 137 through 157 removed outlier: 3.516A pdb=" N LYS A 155 " --> pdb=" O MET A 151 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG A 156 " --> pdb=" O ARG A 152 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 214 No H-bonds generated for 'chain 'A' and resid 211 through 214' Processing helix chain 'A' and resid 232 through 244 removed outlier: 3.686A pdb=" N ARG A 240 " --> pdb=" O SER A 236 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU A 241 " --> pdb=" O THR A 237 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N GLN A 244 " --> pdb=" O ARG A 240 " (cutoff:3.500A) Processing helix chain 'A' and resid 262 through 268 Processing helix chain 'A' and resid 310 through 315 removed outlier: 3.522A pdb=" N ALA A 315 " --> pdb=" O GLU A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 320 No H-bonds generated for 'chain 'A' and resid 317 through 320' Processing helix chain 'A' and resid 372 through 379 removed outlier: 4.532A pdb=" N GLU A 379 " --> pdb=" O ASP A 375 " (cutoff:3.500A) Processing helix chain 'A' and resid 399 through 405 removed outlier: 3.625A pdb=" N ALA A 403 " --> pdb=" O ALA A 399 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 411 No H-bonds generated for 'chain 'A' and resid 409 through 411' Processing helix chain 'A' and resid 441 through 459 removed outlier: 4.240A pdb=" N VAL A 445 " --> pdb=" O VAL A 441 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA A 458 " --> pdb=" O TYR A 454 " (cutoff:3.500A) Processing helix chain 'A' and resid 474 through 477 No H-bonds generated for 'chain 'A' and resid 474 through 477' Processing helix chain 'A' and resid 489 through 511 removed outlier: 3.500A pdb=" N VAL A 496 " --> pdb=" O VAL A 492 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU A 504 " --> pdb=" O GLY A 500 " (cutoff:3.500A) Processing helix chain 'A' and resid 535 through 538 No H-bonds generated for 'chain 'A' and resid 535 through 538' Processing helix chain 'A' and resid 544 through 566 removed outlier: 3.545A pdb=" N LEU A 551 " --> pdb=" O CYS A 547 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N HIS A 561 " --> pdb=" O VAL A 557 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU A 566 " --> pdb=" O VAL A 562 " (cutoff:3.500A) Processing helix chain 'A' and resid 575 through 587 removed outlier: 3.870A pdb=" N VAL A 585 " --> pdb=" O ILE A 581 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N GLY A 586 " --> pdb=" O PHE A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 598 through 616 removed outlier: 3.732A pdb=" N TYR A 614 " --> pdb=" O HIS A 610 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG A 615 " --> pdb=" O LEU A 611 " (cutoff:3.500A) Processing helix chain 'A' and resid 633 through 651 removed outlier: 3.780A pdb=" N TRP A 637 " --> pdb=" O GLY A 633 " (cutoff:3.500A) Proline residue: A 646 - end of helix removed outlier: 4.065A pdb=" N GLU A 649 " --> pdb=" O THR A 645 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG A 650 " --> pdb=" O PRO A 646 " (cutoff:3.500A) Processing helix chain 'A' and resid 679 through 693 Processing helix chain 'A' and resid 707 through 721 Processing helix chain 'A' and resid 733 through 759 Processing helix chain 'A' and resid 771 through 796 Processing helix chain 'A' and resid 803 through 820 removed outlier: 4.093A pdb=" N ALA A 808 " --> pdb=" O GLU A 804 " (cutoff:3.500A) Processing helix chain 'A' and resid 835 through 850 Processing helix chain 'A' and resid 858 through 871 removed outlier: 4.308A pdb=" N GLU A 862 " --> pdb=" O GLN A 858 " (cutoff:3.500A) Processing helix chain 'A' and resid 874 through 886 Processing helix chain 'A' and resid 913 through 933 removed outlier: 3.754A pdb=" N ILE A 917 " --> pdb=" O PRO A 913 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR A 918 " --> pdb=" O LEU A 914 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR A 921 " --> pdb=" O ILE A 917 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 922 " --> pdb=" O THR A 918 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS A 932 " --> pdb=" O TYR A 928 " (cutoff:3.500A) Processing helix chain 'A' and resid 949 through 960 removed outlier: 3.861A pdb=" N LYS A 954 " --> pdb=" O LEU A 950 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N TRP A 955 " --> pdb=" O LEU A 951 " (cutoff:3.500A) Processing helix chain 'A' and resid 990 through 1000 Processing helix chain 'A' and resid 1003 through 1012 removed outlier: 3.536A pdb=" N TYR A1008 " --> pdb=" O ASN A1004 " (cutoff:3.500A) Processing helix chain 'A' and resid 1035 through 1052 removed outlier: 4.424A pdb=" N SER A1038 " --> pdb=" O GLN A1035 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N PHE A1039 " --> pdb=" O PHE A1036 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE A1040 " --> pdb=" O ALA A1037 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN A1042 " --> pdb=" O PHE A1039 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR A1044 " --> pdb=" O VAL A1041 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU A1046 " --> pdb=" O TYR A1043 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N MET A1048 " --> pdb=" O GLY A1045 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASP A1049 " --> pdb=" O LEU A1046 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU A1050 " --> pdb=" O VAL A1047 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL A1052 " --> pdb=" O ASP A1049 " (cutoff:3.500A) Processing helix chain 'A' and resid 1055 through 1061 Processing helix chain 'A' and resid 1077 through 1081 Processing helix chain 'A' and resid 1103 through 1116 Processing helix chain 'A' and resid 1123 through 1125 No H-bonds generated for 'chain 'A' and resid 1123 through 1125' Processing helix chain 'A' and resid 1144 through 1160 removed outlier: 3.676A pdb=" N PHE A1154 " --> pdb=" O GLY A1150 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE A1157 " --> pdb=" O VAL A1153 " (cutoff:3.500A) Processing helix chain 'A' and resid 1199 through 1201 No H-bonds generated for 'chain 'A' and resid 1199 through 1201' Processing helix chain 'A' and resid 1234 through 1249 Processing helix chain 'A' and resid 1256 through 1273 removed outlier: 3.504A pdb=" N TRP A1263 " --> pdb=" O ILE A1259 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR A1273 " --> pdb=" O GLY A1269 " (cutoff:3.500A) Processing helix chain 'A' and resid 1282 through 1303 removed outlier: 3.504A pdb=" N ASN A1293 " --> pdb=" O VAL A1289 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLY A1302 " --> pdb=" O ARG A1298 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU A1303 " --> pdb=" O ILE A1299 " (cutoff:3.500A) Processing helix chain 'A' and resid 1313 through 1317 removed outlier: 4.179A pdb=" N TYR A1317 " --> pdb=" O VAL A1314 " (cutoff:3.500A) Processing helix chain 'A' and resid 1337 through 1339 No H-bonds generated for 'chain 'A' and resid 1337 through 1339' Processing helix chain 'A' and resid 1375 through 1398 removed outlier: 3.678A pdb=" N ARG A1384 " --> pdb=" O ILE A1380 " (cutoff:3.500A) Processing helix chain 'A' and resid 1419 through 1422 No H-bonds generated for 'chain 'A' and resid 1419 through 1422' Processing helix chain 'A' and resid 1427 through 1432 removed outlier: 3.534A pdb=" N ALA A1431 " --> pdb=" O ARG A1427 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N TYR A1432 " --> pdb=" O HIS A1428 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1427 through 1432' Processing helix chain 'A' and resid 1436 through 1446 removed outlier: 3.548A pdb=" N PHE A1442 " --> pdb=" O VAL A1438 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLN A1444 " --> pdb=" O THR A1440 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TYR A1445 " --> pdb=" O ASP A1441 " (cutoff:3.500A) Processing helix chain 'A' and resid 1468 through 1478 removed outlier: 4.039A pdb=" N THR A1472 " --> pdb=" O ASN A1468 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP A1473 " --> pdb=" O ASN A1469 " (cutoff:3.500A) Processing helix chain 'A' and resid 1480 through 1486 Processing helix chain 'A' and resid 1490 through 1493 No H-bonds generated for 'chain 'A' and resid 1490 through 1493' Processing helix chain 'A' and resid 1529 through 1537 Processing helix chain 'A' and resid 1539 through 1542 No H-bonds generated for 'chain 'A' and resid 1539 through 1542' Processing helix chain 'A' and resid 1567 through 1576 removed outlier: 4.134A pdb=" N ILE A1571 " --> pdb=" O PRO A1567 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER A1572 " --> pdb=" O THR A1568 " (cutoff:3.500A) Processing helix chain 'A' and resid 1582 through 1599 Processing helix chain 'A' and resid 1671 through 1673 No H-bonds generated for 'chain 'A' and resid 1671 through 1673' Processing helix chain 'A' and resid 1676 through 1686 removed outlier: 3.610A pdb=" N ARG A1681 " --> pdb=" O GLU A1677 " (cutoff:3.500A) Processing helix chain 'A' and resid 1723 through 1734 removed outlier: 3.725A pdb=" N LYS A1732 " --> pdb=" O GLN A1728 " (cutoff:3.500A) Processing helix chain 'A' and resid 1738 through 1751 removed outlier: 3.733A pdb=" N VAL A1742 " --> pdb=" O PRO A1738 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 97 No H-bonds generated for 'chain 'P' and resid 94 through 97' Processing helix chain 'P' and resid 146 through 150 Processing helix chain 'P' and resid 166 through 169 No H-bonds generated for 'chain 'P' and resid 166 through 169' Processing helix chain 'P' and resid 176 through 178 No H-bonds generated for 'chain 'P' and resid 176 through 178' Processing helix chain 'P' and resid 192 through 194 No H-bonds generated for 'chain 'P' and resid 192 through 194' Processing helix chain 'P' and resid 198 through 202 Processing helix chain 'P' and resid 208 through 215 Processing helix chain 'v' and resid 137 through 161 Processing helix chain 'v' and resid 239 through 244 removed outlier: 4.092A pdb=" N GLN v 242 " --> pdb=" O VAL v 239 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU v 244 " --> pdb=" O GLU v 241 " (cutoff:3.500A) Processing helix chain 'v' and resid 282 through 325 removed outlier: 3.518A pdb=" N GLU v 300 " --> pdb=" O ARG v 296 " (cutoff:3.500A) Processing helix chain 'N' and resid 92 through 99 removed outlier: 3.568A pdb=" N ILE N 99 " --> pdb=" O PHE N 95 " (cutoff:3.500A) Processing helix chain 'N' and resid 121 through 133 Processing helix chain 'q' and resid 24 through 35 removed outlier: 3.543A pdb=" N LYS q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN q 34 " --> pdb=" O LEU q 30 " (cutoff:3.500A) Processing helix chain 'q' and resid 39 through 41 No H-bonds generated for 'chain 'q' and resid 39 through 41' Processing sheet with id= A, first strand: chain 'r' and resid 184 through 187 Processing sheet with id= B, first strand: chain 'r' and resid 226 through 230 removed outlier: 6.297A pdb=" N THR r 254 " --> pdb=" O LEU r 227 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N ILE r 229 " --> pdb=" O THR r 254 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N CYS r 256 " --> pdb=" O ILE r 229 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'r' and resid 476 through 478 Processing sheet with id= D, first strand: chain 'r' and resid 588 through 591 Processing sheet with id= E, first strand: chain 'r' and resid 592 through 594 Processing sheet with id= F, first strand: chain 'r' and resid 899 through 902 removed outlier: 4.200A pdb=" N TYR r 831 " --> pdb=" O HIS r 902 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N PHE r 874 " --> pdb=" O VAL r 857 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N VAL r 857 " --> pdb=" O PHE r 874 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'r' and resid 686 through 690 removed outlier: 3.741A pdb=" N ASP r 793 " --> pdb=" O THR r 686 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE r 688 " --> pdb=" O ILE r 791 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ILE r 791 " --> pdb=" O ILE r 688 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLU r 690 " --> pdb=" O PHE r 789 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N PHE r 789 " --> pdb=" O GLU r 690 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'G' and resid 210 through 212 removed outlier: 5.464A pdb=" N ASP G 232 " --> pdb=" O LEU G 238 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N LEU G 238 " --> pdb=" O ASP G 232 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'G' and resid 313 through 316 Processing sheet with id= J, first strand: chain 'G' and resid 355 through 358 Processing sheet with id= K, first strand: chain 'G' and resid 437 through 440 Processing sheet with id= L, first strand: chain 'G' and resid 194 through 200 removed outlier: 7.113A pdb=" N VAL G 488 " --> pdb=" O TYR G 197 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N VAL G 199 " --> pdb=" O ILE G 486 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N ILE G 486 " --> pdb=" O VAL G 199 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'G' and resid 249 through 254 removed outlier: 6.352A pdb=" N CYS G 264 " --> pdb=" O ARG G 250 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N VAL G 252 " --> pdb=" O PHE G 262 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N PHE G 262 " --> pdb=" O VAL G 252 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'I' and resid 129 through 133 Processing sheet with id= O, first strand: chain 'A' and resid 115 through 120 Processing sheet with id= P, first strand: chain 'A' and resid 516 through 518 Processing sheet with id= Q, first strand: chain 'A' and resid 895 through 898 Processing sheet with id= R, first strand: chain 'A' and resid 1174 through 1178 Processing sheet with id= S, first strand: chain 'A' and resid 1185 through 1188 removed outlier: 3.511A pdb=" N THR A1225 " --> pdb=" O LEU A1216 " (cutoff:3.500A) removed outlier: 7.316A pdb=" N LEU A1216 " --> pdb=" O THR A1225 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLN A1227 " --> pdb=" O TRP A1214 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N TRP A1214 " --> pdb=" O GLN A1227 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'A' and resid 1341 through 1345 removed outlier: 3.698A pdb=" N LYS A1344 " --> pdb=" O THR A1351 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'A' and resid 1642 through 1644 Processing sheet with id= V, first strand: chain 'A' and resid 1665 through 1667 removed outlier: 3.984A pdb=" N ILE A1705 " --> pdb=" O GLN A1665 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'P' and resid 36 through 39 Processing sheet with id= X, first strand: chain 'q' and resid 2 through 7 Processing sheet with id= Y, first strand: chain 'q' and resid 42 through 45 896 hydrogen bonds defined for protein. 2577 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 98 hydrogen bonds 166 hydrogen bond angles 0 basepair planarities 41 basepair parallelities 76 stacking parallelities Total time for adding SS restraints: 10.88 Time building geometry restraints manager: 11.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 6450 1.33 - 1.45: 5655 1.45 - 1.57: 14241 1.57 - 1.69: 368 1.69 - 1.81: 13 Bond restraints: 26727 Sorted by residual: bond pdb=" C CYS A 435 " pdb=" N PRO A 436 " ideal model delta sigma weight residual 1.333 1.380 -0.046 1.01e-02 9.80e+03 2.10e+01 bond pdb=" N ILE A1416 " pdb=" CA ILE A1416 " ideal model delta sigma weight residual 1.461 1.493 -0.032 1.23e-02 6.61e+03 6.85e+00 bond pdb=" N ARG A1418 " pdb=" CA ARG A1418 " ideal model delta sigma weight residual 1.457 1.490 -0.033 1.28e-02 6.10e+03 6.50e+00 bond pdb=" N ASP A1413 " pdb=" CA ASP A1413 " ideal model delta sigma weight residual 1.457 1.490 -0.033 1.29e-02 6.01e+03 6.49e+00 bond pdb=" N ARG A1414 " pdb=" CA ARG A1414 " ideal model delta sigma weight residual 1.457 1.487 -0.030 1.29e-02 6.01e+03 5.34e+00 ... (remaining 26722 not shown) Histogram of bond angle deviations from ideal: 100.02 - 107.14: 2024 107.14 - 114.26: 15078 114.26 - 121.37: 12980 121.37 - 128.49: 7503 128.49 - 135.61: 379 Bond angle restraints: 37964 Sorted by residual: angle pdb=" C TYR A 219 " pdb=" N VAL A 220 " pdb=" CA VAL A 220 " ideal model delta sigma weight residual 120.69 128.25 -7.56 1.46e+00 4.69e-01 2.68e+01 angle pdb=" C3' A 5 26 " pdb=" O3' A 5 26 " pdb=" P U 5 27 " ideal model delta sigma weight residual 120.20 127.55 -7.35 1.50e+00 4.44e-01 2.40e+01 angle pdb=" C3' G 6 49 " pdb=" O3' G 6 49 " pdb=" P A 6 50 " ideal model delta sigma weight residual 120.20 127.24 -7.04 1.50e+00 4.44e-01 2.20e+01 angle pdb=" C THR A 802 " pdb=" N ALA A 803 " pdb=" CA ALA A 803 " ideal model delta sigma weight residual 120.38 127.03 -6.65 1.46e+00 4.69e-01 2.07e+01 angle pdb=" C GLY P 42 " pdb=" N LYS P 43 " pdb=" CA LYS P 43 " ideal model delta sigma weight residual 121.54 130.09 -8.55 1.91e+00 2.74e-01 2.00e+01 ... (remaining 37959 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.50: 15306 35.50 - 71.00: 445 71.00 - 106.50: 65 106.50 - 142.00: 13 142.00 - 177.50: 10 Dihedral angle restraints: 15839 sinusoidal: 4282 harmonic: 11557 Sorted by residual: dihedral pdb=" O4' C 6 60 " pdb=" C1' C 6 60 " pdb=" N1 C 6 60 " pdb=" C2 C 6 60 " ideal model delta sinusoidal sigma weight residual 200.00 44.08 155.92 1 1.50e+01 4.44e-03 8.16e+01 dihedral pdb=" O4' C 5 68 " pdb=" C1' C 5 68 " pdb=" N1 C 5 68 " pdb=" C2 C 5 68 " ideal model delta sinusoidal sigma weight residual 200.00 46.01 153.99 1 1.50e+01 4.44e-03 8.10e+01 dihedral pdb=" O4' C 6 37 " pdb=" C1' C 6 37 " pdb=" N1 C 6 37 " pdb=" C2 C 6 37 " ideal model delta sinusoidal sigma weight residual -128.00 49.50 -177.50 1 1.70e+01 3.46e-03 6.64e+01 ... (remaining 15836 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.029: 4796 1.029 - 2.058: 0 2.058 - 3.087: 0 3.087 - 4.116: 0 4.116 - 5.145: 4 Chirality restraints: 4800 Sorted by residual: chirality pdb=" C1 KGN A3001 " pdb=" C2 KGN A3001 " pdb=" C6 KGN A3001 " pdb=" O11 KGN A3001 " both_signs ideal model delta sigma weight residual False 2.53 -2.61 5.14 2.00e-01 2.50e+01 6.62e+02 chirality pdb=" C3 KGN A3001 " pdb=" C2 KGN A3001 " pdb=" C4 KGN A3001 " pdb=" O13 KGN A3001 " both_signs ideal model delta sigma weight residual False 2.49 -2.54 5.03 2.00e-01 2.50e+01 6.32e+02 chirality pdb=" C5 KGN A3001 " pdb=" C4 KGN A3001 " pdb=" C6 KGN A3001 " pdb=" O15 KGN A3001 " both_signs ideal model delta sigma weight residual False 2.36 -2.50 4.86 2.00e-01 2.50e+01 5.90e+02 ... (remaining 4797 not shown) Planarity restraints: 4561 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO v 222 " 0.051 5.00e-02 4.00e+02 7.65e-02 9.37e+00 pdb=" N PRO v 223 " -0.132 5.00e-02 4.00e+02 pdb=" CA PRO v 223 " 0.038 5.00e-02 4.00e+02 pdb=" CD PRO v 223 " 0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 947 " 0.050 5.00e-02 4.00e+02 7.41e-02 8.78e+00 pdb=" N PRO A 948 " -0.128 5.00e-02 4.00e+02 pdb=" CA PRO A 948 " 0.036 5.00e-02 4.00e+02 pdb=" CD PRO A 948 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU A 946 " 0.043 5.00e-02 4.00e+02 6.53e-02 6.83e+00 pdb=" N PRO A 947 " -0.113 5.00e-02 4.00e+02 pdb=" CA PRO A 947 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO A 947 " 0.036 5.00e-02 4.00e+02 ... (remaining 4558 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 477 2.67 - 3.23: 22618 3.23 - 3.79: 38469 3.79 - 4.34: 43756 4.34 - 4.90: 69930 Nonbonded interactions: 175250 Sorted by model distance: nonbonded pdb=" O1G GTP r1500 " pdb="MG MG r1501 " model vdw 2.116 2.170 nonbonded pdb=" O3A GTP r1500 " pdb="MG MG r1501 " model vdw 2.148 2.170 nonbonded pdb=" O2B GTP r1500 " pdb="MG MG r1501 " model vdw 2.236 2.170 nonbonded pdb=" O GLY A 586 " pdb=" OH TYR A 592 " model vdw 2.286 2.440 nonbonded pdb=" O SER r 183 " pdb=" OH TYR r 482 " model vdw 2.312 2.440 ... (remaining 175245 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 5.450 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: 13.000 Check model and map are aligned: 0.390 Set scattering table: 0.230 Process input model: 76.420 Find NCS groups from input model: 0.870 Set up NCS constraints: 0.110 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:3.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 99.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7621 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 : 0.003 0.061 26727 Z= 0.214 Angle : 0.781 13.055 37964 Z= 0.439 Chirality : 0.148 5.145 4800 Planarity : 0.006 0.077 4561 Dihedral : 17.514 177.497 8289 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 1.53 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.88 % Favored : 91.07 % Rotamer: Outliers : 0.18 % Allowed : 4.90 % Favored : 94.92 % 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: -6.29 (0.09), residues: 3932 helix: -4.97 (0.03), residues: 1467 sheet: -3.00 (0.26), residues: 330 loop : -3.87 (0.11), residues: 2135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP A 720 HIS 0.007 0.001 HIS K 343 PHE 0.015 0.001 PHE A 629 TYR 0.021 0.001 TYR A 94 ARG 0.007 0.001 ARG A 635 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 237 time to evaluate : 2.894 Fit side-chains revert: symmetry clash REVERT: K 336 LYS cc_start: 0.8283 (mttt) cc_final: 0.8073 (mttp) REVERT: K 378 MET cc_start: 0.6131 (mtt) cc_final: 0.5568 (mmp) REVERT: A 88 TYR cc_start: 0.8330 (t80) cc_final: 0.8072 (t80) REVERT: A 110 TRP cc_start: 0.8064 (p-90) cc_final: 0.7730 (p-90) REVERT: A 140 TYR cc_start: 0.9409 (t80) cc_final: 0.8996 (t80) REVERT: A 646 PRO cc_start: 0.9089 (Cg_endo) cc_final: 0.8803 (Cg_exo) REVERT: A 1128 TYR cc_start: 0.7640 (t80) cc_final: 0.7421 (t80) outliers start: 1 outliers final: 0 residues processed: 238 average time/residue: 0.3601 time to fit residues: 138.7469 Evaluate side-chains 170 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 170 time to evaluate : 2.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 343 optimal weight: 0.7980 chunk 308 optimal weight: 20.0000 chunk 171 optimal weight: 5.9990 chunk 105 optimal weight: 8.9990 chunk 208 optimal weight: 5.9990 chunk 164 optimal weight: 3.9990 chunk 319 optimal weight: 7.9990 chunk 123 optimal weight: 5.9990 chunk 193 optimal weight: 3.9990 chunk 237 optimal weight: 1.9990 chunk 369 optimal weight: 20.0000 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** r 902 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 97 HIS A 545 HIS ** A 579 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.2371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 26727 Z= 0.387 Angle : 0.763 13.520 37964 Z= 0.405 Chirality : 0.047 0.423 4800 Planarity : 0.006 0.075 4561 Dihedral : 18.492 175.830 6846 Min Nonbonded Distance : 1.718 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.05 % Allowed : 13.12 % Favored : 86.83 % Rotamer: Outliers : 0.35 % Allowed : 4.38 % Favored : 95.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -4.16 (0.11), residues: 3932 helix: -2.10 (0.11), residues: 1456 sheet: -2.75 (0.25), residues: 365 loop : -3.36 (0.12), residues: 2111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP A 637 HIS 0.012 0.002 HIS r 903 PHE 0.023 0.002 PHE r 430 TYR 0.027 0.002 TYR r 327 ARG 0.007 0.001 ARG K 344 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 170 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 168 time to evaluate : 2.829 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 134 TRP cc_start: 0.8182 (OUTLIER) cc_final: 0.7473 (m-10) REVERT: A 140 TYR cc_start: 0.9279 (t80) cc_final: 0.8843 (t80) REVERT: A 551 LEU cc_start: 0.9414 (mm) cc_final: 0.8654 (tt) REVERT: A 608 LEU cc_start: 0.9345 (mt) cc_final: 0.9131 (mt) REVERT: A 646 PRO cc_start: 0.9315 (Cg_endo) cc_final: 0.9076 (Cg_exo) REVERT: q 30 LEU cc_start: 0.9449 (mp) cc_final: 0.9168 (mt) REVERT: q 60 TYR cc_start: 0.7975 (m-80) cc_final: 0.7678 (m-80) outliers start: 2 outliers final: 0 residues processed: 168 average time/residue: 0.2882 time to fit residues: 86.4473 Evaluate side-chains 148 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 147 time to evaluate : 2.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 205 optimal weight: 4.9990 chunk 114 optimal weight: 10.0000 chunk 307 optimal weight: 6.9990 chunk 251 optimal weight: 5.9990 chunk 101 optimal weight: 4.9990 chunk 370 optimal weight: 10.0000 chunk 399 optimal weight: 5.9990 chunk 329 optimal weight: 4.9990 chunk 367 optimal weight: 0.0470 chunk 126 optimal weight: 0.0040 chunk 297 optimal weight: 5.9990 overall best weight: 3.0096 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** r 902 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 601 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7958 moved from start: 0.2900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 26727 Z= 0.328 Angle : 0.673 9.934 37964 Z= 0.356 Chirality : 0.045 0.365 4800 Planarity : 0.005 0.072 4561 Dihedral : 18.534 176.119 6846 Min Nonbonded Distance : 1.763 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.03 % Allowed : 12.84 % Favored : 87.13 % Rotamer: Outliers : 0.00 % Allowed : 4.03 % Favored : 95.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.90 (0.13), residues: 3932 helix: -0.29 (0.13), residues: 1460 sheet: -2.62 (0.25), residues: 373 loop : -3.14 (0.13), residues: 2099 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 637 HIS 0.015 0.002 HIS r 903 PHE 0.025 0.002 PHE r 430 TYR 0.024 0.002 TYR K 391 ARG 0.006 0.001 ARG A 158 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 160 time to evaluate : 2.818 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 140 TYR cc_start: 0.9334 (t80) cc_final: 0.8948 (t80) REVERT: A 551 LEU cc_start: 0.9475 (mm) cc_final: 0.8641 (tt) REVERT: A 646 PRO cc_start: 0.9352 (Cg_endo) cc_final: 0.9144 (Cg_exo) outliers start: 0 outliers final: 0 residues processed: 160 average time/residue: 0.3069 time to fit residues: 87.4671 Evaluate side-chains 139 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 139 time to evaluate : 2.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 365 optimal weight: 3.9990 chunk 278 optimal weight: 0.6980 chunk 192 optimal weight: 2.9990 chunk 40 optimal weight: 0.0470 chunk 176 optimal weight: 9.9990 chunk 248 optimal weight: 8.9990 chunk 371 optimal weight: 0.9990 chunk 393 optimal weight: 9.9990 chunk 194 optimal weight: 4.9990 chunk 352 optimal weight: 9.9990 chunk 106 optimal weight: 0.0370 overall best weight: 0.9560 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** r 902 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 903 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 97 HIS ** A1026 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1674 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7881 moved from start: 0.2805 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.056 26727 Z= 0.155 Angle : 0.552 8.235 37964 Z= 0.279 Chirality : 0.042 0.293 4800 Planarity : 0.004 0.061 4561 Dihedral : 18.186 173.579 6846 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 4.94 Ramachandran Plot: Outliers : 0.03 % Allowed : 10.50 % Favored : 89.47 % Rotamer: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % 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: -2.10 (0.14), residues: 3932 helix: 0.74 (0.14), residues: 1457 sheet: -2.44 (0.25), residues: 382 loop : -2.91 (0.13), residues: 2093 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 637 HIS 0.010 0.001 HIS r 903 PHE 0.016 0.001 PHE A 339 TYR 0.021 0.001 TYR K 391 ARG 0.005 0.000 ARG A1057 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 166 time to evaluate : 2.456 Fit side-chains REVERT: A 140 TYR cc_start: 0.9266 (t80) cc_final: 0.8952 (t80) REVERT: A 579 GLN cc_start: 0.8635 (tp40) cc_final: 0.7991 (tp-100) REVERT: A 646 PRO cc_start: 0.9294 (Cg_endo) cc_final: 0.9074 (Cg_exo) REVERT: q 30 LEU cc_start: 0.9365 (mp) cc_final: 0.9080 (mt) outliers start: 0 outliers final: 0 residues processed: 166 average time/residue: 0.2958 time to fit residues: 86.6099 Evaluate side-chains 146 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 146 time to evaluate : 2.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 327 optimal weight: 1.9990 chunk 223 optimal weight: 1.9990 chunk 5 optimal weight: 8.9990 chunk 292 optimal weight: 7.9990 chunk 162 optimal weight: 20.0000 chunk 335 optimal weight: 0.9980 chunk 271 optimal weight: 10.0000 chunk 0 optimal weight: 20.0000 chunk 200 optimal weight: 5.9990 chunk 353 optimal weight: 9.9990 chunk 99 optimal weight: 10.0000 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** r 903 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 579 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.3760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.053 26727 Z= 0.403 Angle : 0.757 10.096 37964 Z= 0.403 Chirality : 0.049 0.375 4800 Planarity : 0.005 0.071 4561 Dihedral : 18.556 178.388 6846 Min Nonbonded Distance : 1.795 Molprobity Statistics. All-atom Clashscore : 9.01 Ramachandran Plot: Outliers : 0.03 % Allowed : 16.38 % Favored : 83.60 % Rotamer: Outliers : 0.18 % Allowed : 3.85 % Favored : 95.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.14), residues: 3932 helix: 0.41 (0.14), residues: 1433 sheet: -2.35 (0.25), residues: 373 loop : -2.99 (0.13), residues: 2126 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP A 651 HIS 0.011 0.002 HIS r 903 PHE 0.024 0.002 PHE r 430 TYR 0.022 0.002 TYR A1091 ARG 0.006 0.001 ARG A 603 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 145 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 144 time to evaluate : 2.599 Fit side-chains REVERT: A 551 LEU cc_start: 0.9374 (mm) cc_final: 0.8604 (tt) REVERT: A 592 TYR cc_start: 0.7627 (OUTLIER) cc_final: 0.7067 (m-80) REVERT: A 602 ILE cc_start: 0.9538 (mt) cc_final: 0.9204 (mt) outliers start: 1 outliers final: 0 residues processed: 145 average time/residue: 0.2709 time to fit residues: 71.5923 Evaluate side-chains 133 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 132 time to evaluate : 2.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 132 optimal weight: 10.0000 chunk 354 optimal weight: 8.9990 chunk 77 optimal weight: 3.9990 chunk 230 optimal weight: 0.0570 chunk 97 optimal weight: 10.0000 chunk 393 optimal weight: 10.0000 chunk 326 optimal weight: 4.9990 chunk 182 optimal weight: 1.9990 chunk 32 optimal weight: 8.9990 chunk 130 optimal weight: 10.0000 chunk 206 optimal weight: 0.8980 overall best weight: 2.3904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: r 903 HIS ** K 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1674 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.3752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 26727 Z= 0.268 Angle : 0.632 8.767 37964 Z= 0.330 Chirality : 0.045 0.312 4800 Planarity : 0.005 0.066 4561 Dihedral : 18.397 178.726 6846 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.03 % Allowed : 12.49 % Favored : 87.49 % Rotamer: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.14), residues: 3932 helix: 0.79 (0.14), residues: 1446 sheet: -2.33 (0.25), residues: 385 loop : -2.92 (0.13), residues: 2101 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 651 HIS 0.008 0.002 HIS r 903 PHE 0.015 0.001 PHE K 337 TYR 0.023 0.001 TYR K 391 ARG 0.003 0.000 ARG A 663 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 154 time to evaluate : 2.893 Fit side-chains REVERT: A 140 TYR cc_start: 0.9264 (t80) cc_final: 0.8945 (t80) REVERT: A 551 LEU cc_start: 0.9395 (mm) cc_final: 0.8600 (tt) REVERT: A 1494 TYR cc_start: 0.6753 (m-10) cc_final: 0.6319 (m-80) REVERT: q 30 LEU cc_start: 0.9419 (mp) cc_final: 0.9215 (mt) outliers start: 0 outliers final: 0 residues processed: 154 average time/residue: 0.2823 time to fit residues: 78.5812 Evaluate side-chains 137 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 137 time to evaluate : 2.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 379 optimal weight: 10.0000 chunk 44 optimal weight: 4.9990 chunk 224 optimal weight: 3.9990 chunk 287 optimal weight: 1.9990 chunk 222 optimal weight: 4.9990 chunk 331 optimal weight: 0.0170 chunk 219 optimal weight: 2.9990 chunk 392 optimal weight: 5.9990 chunk 245 optimal weight: 3.9990 chunk 239 optimal weight: 2.9990 chunk 181 optimal weight: 9.9990 overall best weight: 2.4026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 97 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 0.3934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 26727 Z= 0.279 Angle : 0.645 9.508 37964 Z= 0.336 Chirality : 0.045 0.313 4800 Planarity : 0.005 0.063 4561 Dihedral : 18.334 179.021 6846 Min Nonbonded Distance : 1.840 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 15.54 % Favored : 84.46 % Rotamer: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.96 (0.14), residues: 3932 helix: 0.92 (0.15), residues: 1429 sheet: -2.29 (0.25), residues: 384 loop : -2.86 (0.14), residues: 2119 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 134 HIS 0.010 0.002 HIS r 902 PHE 0.015 0.001 PHE r 430 TYR 0.022 0.002 TYR q 60 ARG 0.003 0.000 ARG A 152 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 152 time to evaluate : 2.574 Fit side-chains revert: symmetry clash REVERT: A 551 LEU cc_start: 0.9367 (mm) cc_final: 0.8574 (tt) outliers start: 0 outliers final: 0 residues processed: 152 average time/residue: 0.2878 time to fit residues: 80.1510 Evaluate side-chains 135 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 135 time to evaluate : 2.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 242 optimal weight: 0.0050 chunk 156 optimal weight: 20.0000 chunk 234 optimal weight: 0.7980 chunk 118 optimal weight: 5.9990 chunk 77 optimal weight: 2.9990 chunk 75 optimal weight: 0.7980 chunk 249 optimal weight: 0.3980 chunk 267 optimal weight: 0.8980 chunk 193 optimal weight: 6.9990 chunk 36 optimal weight: 3.9990 chunk 308 optimal weight: 0.3980 overall best weight: 0.4794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.3699 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 26727 Z= 0.138 Angle : 0.557 8.469 37964 Z= 0.281 Chirality : 0.042 0.257 4800 Planarity : 0.004 0.052 4561 Dihedral : 18.013 178.391 6846 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 5.03 Ramachandran Plot: Outliers : 0.03 % Allowed : 9.28 % Favored : 90.69 % Rotamer: Outliers : 0.00 % Allowed : 0.53 % Favored : 99.47 % 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: -1.43 (0.15), residues: 3932 helix: 1.52 (0.15), residues: 1447 sheet: -2.15 (0.25), residues: 391 loop : -2.67 (0.14), residues: 2094 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP r 531 HIS 0.005 0.001 HIS A 561 PHE 0.019 0.001 PHE K 337 TYR 0.013 0.001 TYR A 140 ARG 0.002 0.000 ARG r 417 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 168 time to evaluate : 2.621 Fit side-chains revert: symmetry clash REVERT: A 140 TYR cc_start: 0.9218 (t80) cc_final: 0.8898 (t80) REVERT: A 254 TYR cc_start: 0.7655 (p90) cc_final: 0.7317 (p90) REVERT: A 551 LEU cc_start: 0.9376 (mm) cc_final: 0.8634 (tt) outliers start: 0 outliers final: 0 residues processed: 168 average time/residue: 0.2922 time to fit residues: 89.4633 Evaluate side-chains 146 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 146 time to evaluate : 2.771 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 356 optimal weight: 0.0030 chunk 375 optimal weight: 5.9990 chunk 342 optimal weight: 0.5980 chunk 365 optimal weight: 3.9990 chunk 220 optimal weight: 8.9990 chunk 159 optimal weight: 20.0000 chunk 287 optimal weight: 3.9990 chunk 112 optimal weight: 10.0000 chunk 330 optimal weight: 7.9990 chunk 345 optimal weight: 8.9990 chunk 364 optimal weight: 3.9990 overall best weight: 2.5196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.3982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 26727 Z= 0.293 Angle : 0.640 9.243 37964 Z= 0.333 Chirality : 0.045 0.320 4800 Planarity : 0.005 0.061 4561 Dihedral : 18.114 177.739 6846 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.67 % Favored : 85.33 % Rotamer: Outliers : 0.00 % Allowed : 0.88 % Favored : 99.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.57 (0.14), residues: 3932 helix: 1.33 (0.15), residues: 1435 sheet: -2.14 (0.25), residues: 391 loop : -2.69 (0.14), residues: 2106 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP r 531 HIS 0.008 0.001 HIS A 561 PHE 0.021 0.001 PHE K 337 TYR 0.014 0.002 TYR r 327 ARG 0.004 0.001 ARG A 603 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 151 time to evaluate : 2.705 Fit side-chains REVERT: A 254 TYR cc_start: 0.7810 (p90) cc_final: 0.7453 (p90) REVERT: A 551 LEU cc_start: 0.9441 (mm) cc_final: 0.8663 (tt) outliers start: 0 outliers final: 0 residues processed: 151 average time/residue: 0.2918 time to fit residues: 80.2047 Evaluate side-chains 136 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 136 time to evaluate : 2.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 240 optimal weight: 8.9990 chunk 386 optimal weight: 10.0000 chunk 235 optimal weight: 2.9990 chunk 183 optimal weight: 0.5980 chunk 268 optimal weight: 2.9990 chunk 405 optimal weight: 2.9990 chunk 373 optimal weight: 2.9990 chunk 322 optimal weight: 8.9990 chunk 33 optimal weight: 4.9990 chunk 249 optimal weight: 3.9990 chunk 197 optimal weight: 0.9990 overall best weight: 2.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 579 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7983 moved from start: 0.4084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 26727 Z= 0.249 Angle : 0.615 9.039 37964 Z= 0.318 Chirality : 0.044 0.302 4800 Planarity : 0.004 0.066 4561 Dihedral : 18.142 178.483 6846 Min Nonbonded Distance : 1.831 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.73 % Favored : 86.27 % Rotamer: Outliers : 0.00 % Allowed : 0.88 % Favored : 99.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -1.55 (0.14), residues: 3932 helix: 1.37 (0.15), residues: 1425 sheet: -2.10 (0.25), residues: 391 loop : -2.69 (0.14), residues: 2116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP r 531 HIS 0.005 0.001 HIS A 561 PHE 0.022 0.001 PHE K 337 TYR 0.015 0.001 TYR A 592 ARG 0.003 0.000 ARG A 419 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7864 Ramachandran restraints generated. 3932 Oldfield, 0 Emsley, 3932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 156 time to evaluate : 2.431 Fit side-chains REVERT: A 254 TYR cc_start: 0.7740 (p90) cc_final: 0.7459 (p90) REVERT: A 551 LEU cc_start: 0.9431 (mm) cc_final: 0.8666 (tt) outliers start: 0 outliers final: 0 residues processed: 156 average time/residue: 0.2912 time to fit residues: 81.6061 Evaluate side-chains 140 residues out of total 3559 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 140 time to evaluate : 2.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 407 random chunks: chunk 256 optimal weight: 6.9990 chunk 343 optimal weight: 0.4980 chunk 98 optimal weight: 7.9990 chunk 297 optimal weight: 4.9990 chunk 47 optimal weight: 9.9990 chunk 89 optimal weight: 6.9990 chunk 323 optimal weight: 0.9990 chunk 135 optimal weight: 0.5980 chunk 332 optimal weight: 9.9990 chunk 40 optimal weight: 0.5980 chunk 59 optimal weight: 4.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 579 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.091792 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.077642 restraints weight = 115695.030| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.077387 restraints weight = 139916.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.077673 restraints weight = 125438.629| |-----------------------------------------------------------------------------| r_work (final): 0.3199 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7919 moved from start: 0.4078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 26727 Z= 0.201 Angle : 0.585 8.767 37964 Z= 0.299 Chirality : 0.043 0.293 4800 Planarity : 0.004 0.062 4561 Dihedral : 18.055 178.856 6846 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.40 % Favored : 86.60 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.40 (0.15), residues: 3932 helix: 1.57 (0.15), residues: 1419 sheet: -2.02 (0.25), residues: 391 loop : -2.64 (0.14), residues: 2122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP r 531 HIS 0.005 0.001 HIS A 561 PHE 0.022 0.001 PHE K 337 TYR 0.016 0.001 TYR K 391 ARG 0.007 0.001 ARG A 603 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3719.98 seconds wall clock time: 67 minutes 41.99 seconds (4061.99 seconds total)