Starting phenix.real_space_refine on Tue Apr 9 23:11:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ogm_12884/04_2024/7ogm_12884.pdb" } resolution = 3.7 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= 0.006 sd= 0.065 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: 5 Type Number sf(0) Gaussians P 49 5.49 5 S 57 5.16 5 C 11029 2.51 5 N 3106 2.21 5 O 3442 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 72": "NH1" <-> "NH2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 110": "OE1" <-> "OE2" Residue "L ASP 168": "OD1" <-> "OD2" Residue "L GLU 172": "OE1" <-> "OE2" Residue "L GLU 183": "OE1" <-> "OE2" Residue "L ARG 308": "NH1" <-> "NH2" Residue "L PHE 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 88": "OE1" <-> "OE2" Residue "N GLU 210": "OE1" <-> "OE2" Residue "N ARG 230": "NH1" <-> "NH2" Residue "N GLU 320": "OE1" <-> "OE2" Residue "N GLU 367": "OE1" <-> "OE2" Residue "N PHE 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 512": "OE1" <-> "OE2" Residue "O GLU 110": "OE1" <-> "OE2" Residue "O GLU 169": "OE1" <-> "OE2" Residue "O GLU 347": "OE1" <-> "OE2" Residue "O GLU 430": "OE1" <-> "OE2" Residue "O PHE 493": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 17683 Number of models: 1 Model: "" Number of chains: 10 Chain: "K" Number of atoms: 389 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 389 Classifications: {'peptide': 62} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 4, 'TRANS': 57} Unresolved non-hydrogen bonds: 114 Unresolved non-hydrogen angles: 141 Unresolved non-hydrogen dihedrals: 99 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 2, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 87 Chain: "J" Number of atoms: 404 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 404 Classifications: {'peptide': 63} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 4, 'TRANS': 58} Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 124 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 5, 'ASN:plan1': 3, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 75 Chain: "I" Number of atoms: 406 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 406 Classifications: {'peptide': 63} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 4, 'TRANS': 58} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 86 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 79 Chain: "D" Number of atoms: 438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 438 Classifications: {'peptide': 67} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 4, 'TRANS': 62} Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 121 Unresolved non-hydrogen dihedrals: 83 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 77 Chain: "E" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 413 Classifications: {'peptide': 61} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 4, 'TRANS': 56} Unresolved non-hydrogen bonds: 77 Unresolved non-hydrogen angles: 92 Unresolved non-hydrogen dihedrals: 62 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 2, 'ARG:plan': 4, 'ASN:plan1': 2, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 56 Chain: "F" Number of atoms: 390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 390 Classifications: {'peptide': 61} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PTRANS': 4, 'TRANS': 56} Unresolved non-hydrogen bonds: 103 Unresolved non-hydrogen angles: 125 Unresolved non-hydrogen dihedrals: 87 Planarities with less than four sites: {'GLN:plan1': 5, 'ASN:plan1': 3, 'ASP:plan': 2, 'PHE:plan': 3, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 81 Chain: "L" Number of atoms: 4777 Number of conformers: 1 Conformer: "" Number of residues, atoms: 693, 4777 Classifications: {'peptide': 693} Incomplete info: {'truncation_to_alanine': 126} Link IDs: {'PTRANS': 28, 'TRANS': 664} Unresolved non-hydrogen bonds: 518 Unresolved non-hydrogen angles: 625 Unresolved non-hydrogen dihedrals: 426 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 21, 'PHE:plan': 4, 'GLU:plan': 38, 'ARG:plan': 15} Unresolved non-hydrogen planarities: 375 Chain: "N" Number of atoms: 4841 Number of conformers: 1 Conformer: "" Number of residues, atoms: 689, 4841 Classifications: {'peptide': 689} Incomplete info: {'truncation_to_alanine': 107} Link IDs: {'PTRANS': 28, 'TRANS': 660} Unresolved non-hydrogen bonds: 419 Unresolved non-hydrogen angles: 510 Unresolved non-hydrogen dihedrals: 333 Unresolved non-hydrogen chiralities: 19 Planarities with less than four sites: {'GLN:plan1': 6, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 12, 'PHE:plan': 1, 'GLU:plan': 33, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 281 Chain: "O" Number of atoms: 4672 Number of conformers: 1 Conformer: "" Number of residues, atoms: 695, 4672 Classifications: {'peptide': 695} Incomplete info: {'truncation_to_alanine': 169} Link IDs: {'PTRANS': 28, 'TRANS': 666} Unresolved non-hydrogen bonds: 641 Unresolved non-hydrogen angles: 791 Unresolved non-hydrogen dihedrals: 507 Unresolved non-hydrogen chiralities: 40 Planarities with less than four sites: {'GLN:plan1': 8, 'HIS:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 26, 'PHE:plan': 3, 'GLU:plan': 40, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 406 Chain: "P" Number of atoms: 953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 953 Classifications: {'RNA': 49} Modifications used: {'rna2p_pur': 14, 'rna2p_pyr': 7, 'rna3p_pur': 19, 'rna3p_pyr': 9} Link IDs: {'rna2p': 21, 'rna3p': 27} Chain breaks: 1 Unresolved non-hydrogen bonds: 114 Unresolved non-hydrogen angles: 176 Unresolved non-hydrogen dihedrals: 122 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {' G%rna3p_pur:plan2': 1, ' A%rna3p_pur:plan2': 4, ' A%rna2p_pur:plan': 3, ' U%rna3p_pyr:plan': 1, ' A%rna2p_pur:plan2': 3, ' G%rna3p_pur:plan': 1, ' U%rna2p_pyr:plan': 2, ' A%rna3p_pur:plan': 4} Unresolved non-hydrogen planarities: 111 Time building chain proxies: 10.02, per 1000 atoms: 0.57 Number of scatterers: 17683 At special positions: 0 Unit cell: (110.76, 109.695, 181.05, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 57 16.00 P 49 15.00 O 3442 8.00 N 3106 7.00 C 11029 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=0, symmetry=0 Time building additional restraints: 6.92 Conformation dependent library (CDL) restraints added in 3.6 seconds 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4512 Finding SS restraints... Secondary structure from input PDB file: 67 helices and 25 sheets defined 34.0% alpha, 23.3% beta 8 base pairs and 8 stacking pairs defined. Time for finding SS restraints: 5.67 Creating SS restraints... Processing helix chain 'K' and resid 7 through 18 Processing helix chain 'J' and resid 7 through 18 Processing helix chain 'I' and resid 7 through 19 removed outlier: 3.505A pdb=" N PHE I 11 " --> pdb=" O LEU I 7 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 19 Processing helix chain 'E' and resid 9 through 19 Processing helix chain 'F' and resid 10 through 18 Processing helix chain 'L' and resid 67 through 71 Processing helix chain 'L' and resid 85 through 103 Proline residue: L 98 - end of helix Proline residue: L 101 - end of helix Processing helix chain 'L' and resid 125 through 141 removed outlier: 4.498A pdb=" N VAL L 129 " --> pdb=" O ASN L 125 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 172 Processing helix chain 'L' and resid 197 through 212 removed outlier: 3.593A pdb=" N MET L 201 " --> pdb=" O SER L 197 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N HIS L 209 " --> pdb=" O VAL L 205 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN L 212 " --> pdb=" O GLY L 208 " (cutoff:3.500A) Processing helix chain 'L' and resid 212 through 227 removed outlier: 3.624A pdb=" N GLU L 225 " --> pdb=" O GLU L 221 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY L 227 " --> pdb=" O VAL L 223 " (cutoff:3.500A) Processing helix chain 'L' and resid 240 through 258 removed outlier: 5.330A pdb=" N ALA L 252 " --> pdb=" O ALA L 248 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ARG L 253 " --> pdb=" O LEU L 249 " (cutoff:3.500A) Processing helix chain 'L' and resid 262 through 280 Processing helix chain 'L' and resid 289 through 312 removed outlier: 3.699A pdb=" N ALA L 299 " --> pdb=" O GLU L 295 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU L 310 " --> pdb=" O ARG L 306 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ALA L 311 " --> pdb=" O SER L 307 " (cutoff:3.500A) Processing helix chain 'L' and resid 383 through 388 Processing helix chain 'L' and resid 397 through 413 removed outlier: 4.117A pdb=" N ALA L 413 " --> pdb=" O ARG L 409 " (cutoff:3.500A) Processing helix chain 'L' and resid 440 through 454 removed outlier: 3.702A pdb=" N CYS L 444 " --> pdb=" O MET L 440 " (cutoff:3.500A) Processing helix chain 'L' and resid 485 through 489 Processing helix chain 'L' and resid 515 through 530 removed outlier: 3.526A pdb=" N ALA L 522 " --> pdb=" O ILE L 518 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLY L 528 " --> pdb=" O ASN L 524 " (cutoff:3.500A) Processing helix chain 'L' and resid 561 through 563 No H-bonds generated for 'chain 'L' and resid 561 through 563' Processing helix chain 'L' and resid 564 through 570 Processing helix chain 'L' and resid 573 through 584 Processing helix chain 'L' and resid 601 through 614 Processing helix chain 'L' and resid 650 through 655 Processing helix chain 'L' and resid 661 through 666 removed outlier: 3.718A pdb=" N LEU L 666 " --> pdb=" O THR L 663 " (cutoff:3.500A) Processing helix chain 'L' and resid 691 through 693 No H-bonds generated for 'chain 'L' and resid 691 through 693' Processing helix chain 'N' and resid 67 through 71 Processing helix chain 'N' and resid 85 through 103 Proline residue: N 98 - end of helix Proline residue: N 101 - end of helix Processing helix chain 'N' and resid 125 through 141 removed outlier: 4.495A pdb=" N VAL N 129 " --> pdb=" O ASN N 125 " (cutoff:3.500A) Processing helix chain 'N' and resid 166 through 171 Processing helix chain 'N' and resid 197 through 212 removed outlier: 3.662A pdb=" N VAL N 206 " --> pdb=" O LEU N 202 " (cutoff:3.500A) Processing helix chain 'N' and resid 212 through 227 removed outlier: 3.557A pdb=" N ILE N 216 " --> pdb=" O GLN N 212 " (cutoff:3.500A) Processing helix chain 'N' and resid 242 through 258 removed outlier: 4.432A pdb=" N ALA N 252 " --> pdb=" O ALA N 248 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N ARG N 253 " --> pdb=" O LEU N 249 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR N 258 " --> pdb=" O LEU N 254 " (cutoff:3.500A) Processing helix chain 'N' and resid 262 through 281 Processing helix chain 'N' and resid 290 through 312 Processing helix chain 'N' and resid 383 through 388 Processing helix chain 'N' and resid 397 through 413 removed outlier: 3.793A pdb=" N ALA N 413 " --> pdb=" O ARG N 409 " (cutoff:3.500A) Processing helix chain 'N' and resid 437 through 454 removed outlier: 3.705A pdb=" N ALA N 441 " --> pdb=" O SER N 437 " (cutoff:3.500A) Processing helix chain 'N' and resid 483 through 489 removed outlier: 4.465A pdb=" N HIS N 487 " --> pdb=" O ASP N 484 " (cutoff:3.500A) Processing helix chain 'N' and resid 515 through 541 removed outlier: 3.642A pdb=" N VAL N 521 " --> pdb=" O GLU N 517 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY N 528 " --> pdb=" O ASN N 524 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL N 536 " --> pdb=" O HIS N 532 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLN N 539 " --> pdb=" O GLY N 535 " (cutoff:3.500A) Processing helix chain 'N' and resid 561 through 563 No H-bonds generated for 'chain 'N' and resid 561 through 563' Processing helix chain 'N' and resid 564 through 570 Processing helix chain 'N' and resid 573 through 584 Processing helix chain 'N' and resid 601 through 614 Processing helix chain 'N' and resid 651 through 655 Processing helix chain 'N' and resid 661 through 665 Processing helix chain 'O' and resid 67 through 71 Processing helix chain 'O' and resid 85 through 100 removed outlier: 4.660A pdb=" N ILE O 91 " --> pdb=" O GLY O 87 " (cutoff:3.500A) Proline residue: O 98 - end of helix Processing helix chain 'O' and resid 101 through 103 No H-bonds generated for 'chain 'O' and resid 101 through 103' Processing helix chain 'O' and resid 125 through 141 removed outlier: 4.485A pdb=" N VAL O 129 " --> pdb=" O ASN O 125 " (cutoff:3.500A) Processing helix chain 'O' and resid 166 through 172 removed outlier: 3.992A pdb=" N GLU O 172 " --> pdb=" O ASP O 168 " (cutoff:3.500A) Processing helix chain 'O' and resid 197 through 211 removed outlier: 3.642A pdb=" N VAL O 206 " --> pdb=" O LEU O 202 " (cutoff:3.500A) Processing helix chain 'O' and resid 212 through 227 removed outlier: 3.813A pdb=" N ILE O 216 " --> pdb=" O GLN O 212 " (cutoff:3.500A) Processing helix chain 'O' and resid 240 through 249 removed outlier: 3.925A pdb=" N ALA O 244 " --> pdb=" O GLU O 240 " (cutoff:3.500A) Processing helix chain 'O' and resid 250 through 260 removed outlier: 3.787A pdb=" N ILE O 260 " --> pdb=" O ASP O 256 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 281 Processing helix chain 'O' and resid 292 through 312 Processing helix chain 'O' and resid 358 through 362 Processing helix chain 'O' and resid 383 through 388 Processing helix chain 'O' and resid 397 through 413 removed outlier: 3.762A pdb=" N ILE O 401 " --> pdb=" O LYS O 397 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY O 404 " --> pdb=" O GLU O 400 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA O 413 " --> pdb=" O ARG O 409 " (cutoff:3.500A) Processing helix chain 'O' and resid 438 through 453 Processing helix chain 'O' and resid 485 through 489 Processing helix chain 'O' and resid 515 through 541 removed outlier: 3.644A pdb=" N GLY O 528 " --> pdb=" O ASN O 524 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL O 536 " --> pdb=" O HIS O 532 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLN O 539 " --> pdb=" O GLY O 535 " (cutoff:3.500A) Processing helix chain 'O' and resid 561 through 570 removed outlier: 3.605A pdb=" N ASP O 567 " --> pdb=" O ASP O 563 " (cutoff:3.500A) Processing helix chain 'O' and resid 573 through 584 Processing helix chain 'O' and resid 601 through 617 removed outlier: 3.723A pdb=" N ALA O 605 " --> pdb=" O ASP O 601 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'K' and resid 31 through 34 removed outlier: 6.809A pdb=" N SER K 23 " --> pdb=" O VAL K 62 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N VAL K 62 " --> pdb=" O SER K 23 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N TYR K 25 " --> pdb=" O SER K 60 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N SER K 60 " --> pdb=" O TYR J 55 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER J 38 " --> pdb=" O LEU J 45 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N SER J 23 " --> pdb=" O VAL J 62 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N VAL J 62 " --> pdb=" O SER J 23 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N TYR J 25 " --> pdb=" O SER J 60 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'K' and resid 36 through 39 removed outlier: 6.882A pdb=" N LEU K 45 " --> pdb=" O GLU K 37 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N PHE K 39 " --> pdb=" O VAL K 43 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N VAL K 43 " --> pdb=" O PHE K 39 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N SER F 60 " --> pdb=" O TYR K 55 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'I' and resid 51 through 55 removed outlier: 6.336A pdb=" N LYS I 47 " --> pdb=" O ILE I 36 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N ILE I 36 " --> pdb=" O LYS I 47 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N SER I 60 " --> pdb=" O TYR D 55 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL D 43 " --> pdb=" O PHE D 39 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N PHE D 39 " --> pdb=" O VAL D 43 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N LEU D 45 " --> pdb=" O GLU D 37 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 31 through 34 removed outlier: 3.697A pdb=" N GLY D 34 " --> pdb=" O VAL D 22 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N SER D 60 " --> pdb=" O TYR E 55 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N VAL E 43 " --> pdb=" O PHE E 39 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N PHE E 39 " --> pdb=" O VAL E 43 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LEU E 45 " --> pdb=" O GLU E 37 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N SER E 60 " --> pdb=" O TYR F 55 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR F 55 " --> pdb=" O SER E 60 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN F 52 " --> pdb=" O LEU F 46 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N VAL F 43 " --> pdb=" O PHE F 39 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N PHE F 39 " --> pdb=" O VAL F 43 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N LEU F 45 " --> pdb=" O GLU F 37 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'L' and resid 5 through 10 removed outlier: 3.818A pdb=" N THR L 20 " --> pdb=" O ILE L 5 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ALA L 39 " --> pdb=" O VAL L 118 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'L' and resid 150 through 154 removed outlier: 4.404A pdb=" N SER L 503 " --> pdb=" O ALA L 193 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ALA L 496 " --> pdb=" O SER L 503 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU L 505 " --> pdb=" O LYS L 494 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS L 494 " --> pdb=" O LEU L 505 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N MET L 507 " --> pdb=" O ASP L 492 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP L 492 " --> pdb=" O MET L 507 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE L 493 " --> pdb=" O MET L 466 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'L' and resid 327 through 328 removed outlier: 4.004A pdb=" N PHE L 343 " --> pdb=" O ALA L 350 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU L 433 " --> pdb=" O GLN L 349 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'L' and resid 327 through 328 removed outlier: 4.004A pdb=" N PHE L 343 " --> pdb=" O ALA L 350 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU L 433 " --> pdb=" O GLN L 349 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N LEU L 377 " --> pdb=" O VAL L 427 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N SER L 429 " --> pdb=" O LEU L 377 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N HIS L 379 " --> pdb=" O SER L 429 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N ILE L 431 " --> pdb=" O HIS L 379 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N ASN L 381 " --> pdb=" O ILE L 431 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N GLU L 433 " --> pdb=" O ASN L 381 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'L' and resid 363 through 367 removed outlier: 3.726A pdb=" N GLU L 367 " --> pdb=" O GLY L 370 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'L' and resid 554 through 558 Processing sheet with id=AB2, first strand: chain 'L' and resid 625 through 628 removed outlier: 6.677A pdb=" N ARG L 686 " --> pdb=" O LEU L 677 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 632 through 633 removed outlier: 3.640A pdb=" N VAL L 639 " --> pdb=" O GLY L 647 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'N' and resid 17 through 20 removed outlier: 6.206A pdb=" N ALA N 39 " --> pdb=" O VAL N 118 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 160 through 163 removed outlier: 4.833A pdb=" N GLU N 192 " --> pdb=" O ASP N 176 " (cutoff:3.500A) removed outlier: 10.598A pdb=" N GLU N 190 " --> pdb=" O ASP N 508 " (cutoff:3.500A) removed outlier: 10.189A pdb=" N ASP N 508 " --> pdb=" O GLU N 190 " (cutoff:3.500A) removed outlier: 10.541A pdb=" N GLU N 192 " --> pdb=" O GLN N 506 " (cutoff:3.500A) removed outlier: 9.741A pdb=" N GLN N 506 " --> pdb=" O GLU N 192 " (cutoff:3.500A) removed outlier: 9.150A pdb=" N GLN N 194 " --> pdb=" O ALA N 504 " (cutoff:3.500A) removed outlier: 8.838A pdb=" N ALA N 504 " --> pdb=" O GLN N 194 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU N 196 " --> pdb=" O ILE N 502 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP N 492 " --> pdb=" O ASP N 508 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET N 491 " --> pdb=" O LEU N 468 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU N 468 " --> pdb=" O MET N 491 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE N 493 " --> pdb=" O MET N 466 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'N' and resid 329 through 331 removed outlier: 3.679A pdb=" N ARG N 330 " --> pdb=" O LEU N 342 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N LEU N 351 " --> pdb=" O ILE N 431 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N ILE N 431 " --> pdb=" O LEU N 351 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N THR N 353 " --> pdb=" O SER N 429 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N SER N 429 " --> pdb=" O THR N 353 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N THR N 355 " --> pdb=" O VAL N 427 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N VAL N 427 " --> pdb=" O THR N 355 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N GLY N 357 " --> pdb=" O VAL N 425 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N VAL N 425 " --> pdb=" O GLY N 357 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N LEU N 377 " --> pdb=" O VAL N 427 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N SER N 429 " --> pdb=" O LEU N 377 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N HIS N 379 " --> pdb=" O SER N 429 " (cutoff:3.500A) removed outlier: 7.938A pdb=" N ILE N 431 " --> pdb=" O HIS N 379 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N ASN N 381 " --> pdb=" O ILE N 431 " (cutoff:3.500A) removed outlier: 8.158A pdb=" N GLU N 433 " --> pdb=" O ASN N 381 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'N' and resid 363 through 366 Processing sheet with id=AB8, first strand: chain 'N' and resid 554 through 559 Processing sheet with id=AB9, first strand: chain 'N' and resid 629 through 633 removed outlier: 3.511A pdb=" N GLY N 636 " --> pdb=" O VAL N 633 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'O' and resid 10 through 11 removed outlier: 3.552A pdb=" N TYR O 11 " --> pdb=" O HIS O 14 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N MET O 35 " --> pdb=" O THR O 38 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N ALA O 39 " --> pdb=" O VAL O 118 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'O' and resid 160 through 163 removed outlier: 4.255A pdb=" N SER O 503 " --> pdb=" O ALA O 193 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET O 491 " --> pdb=" O LEU O 468 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N PHE O 493 " --> pdb=" O MET O 466 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA O 462 " --> pdb=" O GLY O 497 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'O' and resid 327 through 331 removed outlier: 3.687A pdb=" N ARG O 330 " --> pdb=" O LEU O 342 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'O' and resid 327 through 331 removed outlier: 3.687A pdb=" N ARG O 330 " --> pdb=" O LEU O 342 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N LEU O 377 " --> pdb=" O VAL O 427 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N SER O 429 " --> pdb=" O LEU O 377 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N HIS O 379 " --> pdb=" O SER O 429 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'O' and resid 554 through 559 Processing sheet with id=AC6, first strand: chain 'O' and resid 637 through 639 Processing sheet with id=AC7, first strand: chain 'O' and resid 674 through 675 890 hydrogen bonds defined for protein. 2418 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 16 hydrogen bonds 32 hydrogen bond angles 0 basepair planarities 8 basepair parallelities 8 stacking parallelities Total time for adding SS restraints: 6.81 Time building geometry restraints manager: 7.51 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.28: 2839 1.28 - 1.42: 4194 1.42 - 1.55: 10792 1.55 - 1.69: 103 1.69 - 1.83: 111 Bond restraints: 18039 Sorted by residual: bond pdb=" C THR O 38 " pdb=" O THR O 38 " ideal model delta sigma weight residual 1.234 1.142 0.092 1.20e-02 6.94e+03 5.84e+01 bond pdb=" C ASN O 164 " pdb=" O ASN O 164 " ideal model delta sigma weight residual 1.238 1.144 0.094 1.28e-02 6.10e+03 5.38e+01 bond pdb=" C LEU D 45 " pdb=" O LEU D 45 " ideal model delta sigma weight residual 1.236 1.153 0.082 1.21e-02 6.83e+03 4.65e+01 bond pdb=" C ARG L 330 " pdb=" O ARG L 330 " ideal model delta sigma weight residual 1.234 1.153 0.081 1.20e-02 6.94e+03 4.55e+01 bond pdb=" C LEU L 18 " pdb=" O LEU L 18 " ideal model delta sigma weight residual 1.233 1.156 0.077 1.28e-02 6.10e+03 3.61e+01 ... (remaining 18034 not shown) Histogram of bond angle deviations from ideal: 97.63 - 105.08: 661 105.08 - 112.54: 9008 112.54 - 119.99: 8393 119.99 - 127.44: 6717 127.44 - 134.89: 140 Bond angle restraints: 24919 Sorted by residual: angle pdb=" O2' U P 20 " pdb=" C2' U P 20 " pdb=" C1' U P 20 " ideal model delta sigma weight residual 111.80 98.93 12.87 1.50e+00 4.44e-01 7.36e+01 angle pdb=" CA PHE L 9 " pdb=" C PHE L 9 " pdb=" O PHE L 9 " ideal model delta sigma weight residual 121.58 112.17 9.41 1.16e+00 7.43e-01 6.58e+01 angle pdb=" CA PHE L 9 " pdb=" CB PHE L 9 " pdb=" CG PHE L 9 " ideal model delta sigma weight residual 113.80 121.63 -7.83 1.00e+00 1.00e+00 6.14e+01 angle pdb=" CA ILE L 5 " pdb=" C ILE L 5 " pdb=" O ILE L 5 " ideal model delta sigma weight residual 121.67 113.46 8.21 1.06e+00 8.90e-01 5.99e+01 angle pdb=" C ARG O 7 " pdb=" N LYS O 8 " pdb=" CA LYS O 8 " ideal model delta sigma weight residual 122.67 111.85 10.82 1.47e+00 4.63e-01 5.42e+01 ... (remaining 24914 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.43: 10372 33.43 - 66.86: 340 66.86 - 100.29: 48 100.29 - 133.72: 8 133.72 - 167.16: 4 Dihedral angle restraints: 10772 sinusoidal: 3771 harmonic: 7001 Sorted by residual: dihedral pdb=" O4' U P 46 " pdb=" C1' U P 46 " pdb=" N1 U P 46 " pdb=" C2 U P 46 " ideal model delta sinusoidal sigma weight residual -160.00 -35.11 -124.89 1 1.50e+01 4.44e-03 6.71e+01 dihedral pdb=" O4' C P 16 " pdb=" C1' C P 16 " pdb=" N1 C P 16 " pdb=" C2 C P 16 " ideal model delta sinusoidal sigma weight residual -128.00 21.13 -149.13 1 1.70e+01 3.46e-03 6.17e+01 dihedral pdb=" N LEU L 2 " pdb=" C LEU L 2 " pdb=" CA LEU L 2 " pdb=" CB LEU L 2 " ideal model delta harmonic sigma weight residual 122.80 106.77 16.03 0 2.50e+00 1.60e-01 4.11e+01 ... (remaining 10769 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.105: 2171 0.105 - 0.211: 907 0.211 - 0.316: 114 0.316 - 0.421: 10 0.421 - 0.527: 5 Chirality restraints: 3207 Sorted by residual: chirality pdb=" P A P 1 " pdb=" OP1 A P 1 " pdb=" OP2 A P 1 " pdb=" O5' A P 1 " both_signs ideal model delta sigma weight residual True 2.41 2.94 -0.53 2.00e-01 2.50e+01 6.93e+00 chirality pdb=" CB VAL L 162 " pdb=" CA VAL L 162 " pdb=" CG1 VAL L 162 " pdb=" CG2 VAL L 162 " both_signs ideal model delta sigma weight residual False -2.63 -2.11 -0.52 2.00e-01 2.50e+01 6.73e+00 chirality pdb=" CA THR L 331 " pdb=" N THR L 331 " pdb=" C THR L 331 " pdb=" CB THR L 331 " both_signs ideal model delta sigma weight residual False 2.53 2.01 0.52 2.00e-01 2.50e+01 6.68e+00 ... (remaining 3204 not shown) Planarity restraints: 3065 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE D 39 " -0.027 2.00e-02 2.50e+03 5.50e-02 3.03e+01 pdb=" C PHE D 39 " 0.095 2.00e-02 2.50e+03 pdb=" O PHE D 39 " -0.037 2.00e-02 2.50e+03 pdb=" N ASP D 40 " -0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE L 145 " -0.055 2.00e-02 2.50e+03 3.50e-02 2.14e+01 pdb=" CG PHE L 145 " 0.065 2.00e-02 2.50e+03 pdb=" CD1 PHE L 145 " 0.021 2.00e-02 2.50e+03 pdb=" CD2 PHE L 145 " 0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE L 145 " -0.018 2.00e-02 2.50e+03 pdb=" CE2 PHE L 145 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE L 145 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG O 230 " 0.021 2.00e-02 2.50e+03 4.34e-02 1.88e+01 pdb=" C ARG O 230 " -0.075 2.00e-02 2.50e+03 pdb=" O ARG O 230 " 0.028 2.00e-02 2.50e+03 pdb=" N TRP O 231 " 0.026 2.00e-02 2.50e+03 ... (remaining 3062 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 1613 2.78 - 3.31: 17943 3.31 - 3.84: 26261 3.84 - 4.37: 33563 4.37 - 4.90: 54029 Nonbonded interactions: 133409 Sorted by model distance: nonbonded pdb=" CG2 ILE N 555 " pdb=" CE LYS N 596 " model vdw 2.245 3.860 nonbonded pdb=" N ILE L 5 " pdb=" O ILE L 5 " model vdw 2.256 2.496 nonbonded pdb=" OD1 ASP N 55 " pdb=" N PHE N 56 " model vdw 2.267 2.520 nonbonded pdb=" OH TYR O 380 " pdb=" OG SER O 438 " model vdw 2.275 2.440 nonbonded pdb=" O ASP O 159 " pdb=" NE2 GLN O 160 " model vdw 2.280 2.520 ... (remaining 133404 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'D' and (resid 9 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 through 17 or (resid 18 through 19 and (nam \ e N or name CA or name C or name O or name CB )) or resid 20 through 24 or (resi \ d 25 and (name N or name CA or name C or name O or name CB )) or resid 26 throug \ h 41 or (resid 42 and (name N or name CA or name C or name O or name CB )) or re \ sid 43 through 44 or (resid 45 through 48 and (name N or name CA or name C or na \ me O or name CB )) or resid 49 through 54 or (resid 55 through 58 and (name N or \ name CA or name C or name O or name CB )) or resid 59 through 67 or (resid 68 a \ nd (name N or name CA or name C or name O or name CB )))) selection = (chain 'E' and (resid 9 through 10 or (resid 11 and (name N or name CA or name C \ or name O or name CB )) or resid 12 or (resid 13 through 14 and (name N or name \ CA or name C or name O or name CB )) or resid 15 through 24 or (resid 25 and (n \ ame N or name CA or name C or name O or name CB )) or resid 26 through 34 or (re \ sid 35 and (name N or name CA or name C or name O or name CB )) or resid 36 thro \ ugh 38 or (resid 39 through 42 and (name N or name CA or name C or name O or nam \ e CB )) or resid 43 through 44 or (resid 45 through 48 and (name N or name CA or \ name C or name O or name CB )) or resid 49 through 54 or (resid 55 through 58 a \ nd (name N or name CA or name C or name O or name CB )) or resid 59 through 68)) \ selection = (chain 'F' and (resid 9 through 24 or (resid 25 and (name N or name CA or name C \ or name O or name CB )) or resid 26 through 44 or (resid 45 through 48 and (nam \ e N or name CA or name C or name O or name CB )) or resid 49 through 54 or (resi \ d 55 through 58 and (name N or name CA or name C or name O or name CB )) or resi \ d 59 through 67 or (resid 68 and (name N or name CA or name C or name O or name \ CB )))) selection = (chain 'I' and (resid 9 through 24 or (resid 25 and (name N or name CA or name C \ or name O or name CB )) or resid 26 through 27 or (resid 28 and (name N or name \ CA or name C or name O or name CB )) or resid 29 through 41 or (resid 42 and (n \ ame N or name CA or name C or name O or name CB )) or resid 43 through 44 or (re \ sid 45 through 48 and (name N or name CA or name C or name O or name CB )) or re \ sid 49 through 56 or (resid 57 through 58 and (name N or name CA or name C or na \ me O or name CB )) or resid 59 through 67 or (resid 68 and (name N or name CA or \ name C or name O or name CB )))) selection = (chain 'J' and (resid 9 through 24 or (resid 25 and (name N or name CA or name C \ or name O or name CB )) or resid 26 through 41 or (resid 42 and (name N or name \ CA or name C or name O or name CB )) or resid 43 through 54 or (resid 55 throug \ h 58 and (name N or name CA or name C or name O or name CB )) or resid 59 throug \ h 67 or (resid 68 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'K' and (resid 9 through 27 or (resid 28 and (name N or name CA or name C \ or name O or name CB )) or resid 29 through 34 or (resid 35 and (name N or name \ CA or name C or name O or name CB )) or resid 36 through 41 or (resid 42 and (n \ ame N or name CA or name C or name O or name CB )) or resid 43 through 44 or (re \ sid 45 through 48 and (name N or name CA or name C or name O or name CB )) or re \ sid 49 through 67 or (resid 68 and (name N or name CA or name C or name O or nam \ e CB )))) } ncs_group { reference = (chain 'L' and (resid 1 through 47 or (resid 48 through 51 and (name N or name C \ A or name C or name O or name CB )) or resid 52 through 104 or (resid 105 and (n \ ame N or name CA or name C or name O or name CB )) or resid 106 through 109 or ( \ resid 110 and (name N or name CA or name C or name O or name CB )) or resid 111 \ through 158 or (resid 159 through 160 and (name N or name CA or name C or name O \ or name CB )) or resid 161 through 167 or (resid 168 through 169 and (name N or \ name CA or name C or name O or name CB )) or resid 170 through 171 or (resid 17 \ 2 and (name N or name CA or name C or name O or name CB )) or resid 173 or (resi \ d 174 and (name N or name CA or name C or name O or name CB )) or resid 175 thro \ ugh 182 or (resid 183 through 185 and (name N or name CA or name C or name O or \ name CB )) or resid 186 through 197 or (resid 198 and (name N or name CA or name \ C or name O or name CB )) or resid 199 through 223 or (resid 224 and (name N or \ name CA or name C or name O or name CB )) or resid 225 through 237 or (resid 23 \ 8 through 241 and (name N or name CA or name C or name O or name CB )) or resid \ 242 through 263 or (resid 264 through 266 and (name N or name CA or name C or na \ me O or name CB )) or resid 267 through 277 or (resid 278 through 279 and (name \ N or name CA or name C or name O or name CB )) or resid 280 or (resid 281 throug \ h 286 and (name N or name CA or name C or name O or name CB )) or resid 287 thro \ ugh 360 or (resid 361 through 363 and (name N or name CA or name C or name O or \ name CB )) or resid 364 through 371 or (resid 372 and (name N or name CA or name \ C or name O or name CB )) or resid 373 through 416 or (resid 417 through 420 an \ d (name N or name CA or name C or name O or name CB )) or resid 421 through 457 \ or (resid 458 through 460 and (name N or name CA or name C or name O or name CB \ )) or resid 461 through 469 or (resid 470 through 471 and (name N or name CA or \ name C or name O or name CB )) or resid 472 through 484 or (resid 485 and (name \ N or name CA or name C or name O or name CB )) or resid 486 through 489 or (resi \ d 490 and (name N or name CA or name C or name O or name CB )) or resid 491 thro \ ugh 499 or (resid 500 and (name N or name CA or name C or name O or name CB )) o \ r resid 501 through 509 or (resid 510 and (name N or name CA or name C or name O \ or name CB )) or resid 511 through 516 or (resid 517 and (name N or name CA or \ name C or name O or name CB )) or resid 518 through 519 or (resid 520 and (name \ N or name CA or name C or name O or name CB )) or resid 521 through 557 or (resi \ d 558 through 561 and (name N or name CA or name C or name O or name CB )) or re \ sid 562 through 564 or (resid 565 through 569 and (name N or name CA or name C o \ r name O or name CB )) or resid 570 through 575 or (resid 576 through 579 and (n \ ame N or name CA or name C or name O or name CB )) or resid 580 through 588 or ( \ resid 589 through 592 and (name N or name CA or name C or name O or name CB )) o \ r resid 593 through 600 or (resid 601 and (name N or name CA or name C or name O \ or name CB )) or (resid 602 through 608 and (name N or name CA or name C or nam \ e O or name CB )) or resid 609 through 611 or (resid 612 through 615 and (name N \ or name CA or name C or name O or name CB )) or resid 616 through 620 or (resid \ 621 and (name N or name CA or name C or name O or name CB )) or (resid 622 thro \ ugh 626 and (name N or name CA or name C or name O or name CB )) or (resid 627 t \ hrough 635 and (name N or name CA or name C or name O or name CB )) or resid 636 \ through 640 or (resid 641 and (name N or name CA or name C or name O or name CB \ )) or (resid 642 through 650 and (name N or name CA or name C or name O or name \ CB )) or resid 651 through 653 or (resid 654 through 668 and (name N or name CA \ or name C or name O or name CB )) or (resid 669 through 672 and (name N or name \ CA or name C or name O or name CB )) or resid 673 or (resid 674 through 682 and \ (name N or name CA or name C or name O or name CB )) or resid 683 or (resid 684 \ through 687 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 88 or (resid 689 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'N' and (resid 1 through 9 or (resid 10 and (name N or name CA or name C \ or name O or name CB )) or resid 11 through 18 or (resid 19 and (name N or name \ CA or name C or name O or name CB )) or resid 20 through 54 or (resid 55 and (na \ me N or name CA or name C or name O or name CB )) or resid 56 through 76 or (res \ id 77 through 79 and (name N or name CA or name C or name O or name CB )) or res \ id 80 or (resid 81 and (name N or name CA or name C or name O or name CB )) or r \ esid 82 through 158 or (resid 159 through 160 and (name N or name CA or name C o \ r name O or name CB )) or resid 161 through 197 or (resid 198 and (name N or nam \ e CA or name C or name O or name CB )) or resid 199 through 237 or (resid 238 th \ rough 241 and (name N or name CA or name C or name O or name CB )) or resid 242 \ or (resid 243 through 245 and (name N or name CA or name C or name O or name CB \ )) or resid 246 through 255 or (resid 256 through 257 and (name N or name CA or \ name C or name O or name CB )) or resid 258 or (resid 259 and (name N or name CA \ or name C or name O or name CB )) or resid 260 through 261 or (resid 262 throug \ h 266 and (name N or name CA or name C or name O or name CB )) or resid 267 thro \ ugh 268 or (resid 269 and (name N or name CA or name C or name O or name CB )) o \ r resid 270 or (resid 271 and (name N or name CA or name C or name O or name CB \ )) or resid 272 through 277 or (resid 278 through 279 and (name N or name CA or \ name C or name O or name CB )) or resid 280 or (resid 281 through 286 and (name \ N or name CA or name C or name O or name CB )) or resid 287 through 290 or (resi \ d 291 through 292 and (name N or name CA or name C or name O or name CB )) or re \ sid 293 through 297 or (resid 298 through 299 and (name N or name CA or name C o \ r name O or name CB )) or resid 300 or (resid 301 through 302 and (name N or nam \ e CA or name C or name O or name CB )) or resid 303 through 320 or (resid 321 an \ d (name N or name CA or name C or name O or name CB )) or resid 322 or (resid 32 \ 3 and (name N or name CA or name C or name O or name CB )) or resid 324 through \ 327 or (resid 328 and (name N or name CA or name C or name O or name CB )) or re \ sid 329 through 360 or (resid 361 through 363 and (name N or name CA or name C o \ r name O or name CB )) or resid 364 through 365 or (resid 366 through 367 and (n \ ame N or name CA or name C or name O or name CB )) or resid 368 through 371 or ( \ resid 372 and (name N or name CA or name C or name O or name CB )) or resid 373 \ through 388 or (resid 389 and (name N or name CA or name C or name O or name CB \ )) or resid 390 through 391 or (resid 392 and (name N or name CA or name C or na \ me O or name CB )) or resid 393 through 416 or (resid 417 through 420 and (name \ N or name CA or name C or name O or name CB )) or resid 421 through 457 or (resi \ d 458 through 460 and (name N or name CA or name C or name O or name CB )) or re \ sid 461 through 469 or (resid 470 through 471 and (name N or name CA or name C o \ r name O or name CB )) or resid 472 or (resid 473 and (name N or name CA or name \ C or name O or name CB )) or resid 474 through 483 or (resid 484 through 485 an \ d (name N or name CA or name C or name O or name CB )) or resid 486 through 489 \ or (resid 490 and (name N or name CA or name C or name O or name CB )) or resid \ 491 or (resid 492 and (name N or name CA or name C or name O or name CB )) or re \ sid 493 through 499 or (resid 500 and (name N or name CA or name C or name O or \ name CB )) or resid 501 through 509 or (resid 510 and (name N or name CA or name \ C or name O or name CB )) or resid 511 or (resid 512 and (name N or name CA or \ name C or name O or name CB )) or resid 513 through 515 or (resid 516 through 51 \ 7 and (name N or name CA or name C or name O or name CB )) or resid 518 through \ 519 or (resid 520 and (name N or name CA or name C or name O or name CB )) or re \ sid 521 through 526 or (resid 527 and (name N or name CA or name C or name O or \ name CB )) or resid 528 through 537 or (resid 538 and (name N or name CA or name \ C or name O or name CB )) or resid 539 through 546 or (resid 547 and (name N or \ name CA or name C or name O or name CB )) or resid 548 through 549 or (resid 55 \ 0 and (name N or name CA or name C or name O or name CB )) or resid 551 through \ 557 or (resid 558 through 561 and (name N or name CA or name C or name O or name \ CB )) or resid 562 through 570 or (resid 571 and (name N or name CA or name C o \ r name O or name CB )) or resid 572 through 575 or (resid 576 through 579 and (n \ ame N or name CA or name C or name O or name CB )) or resid 580 through 588 or ( \ resid 589 through 592 and (name N or name CA or name C or name O or name CB )) o \ r resid 593 through 595 or (resid 596 and (name N or name CA or name C or name O \ or name CB )) or resid 597 through 603 or (resid 604 through 608 and (name N or \ name CA or name C or name O or name CB )) or resid 609 or (resid 610 through 61 \ 5 and (name N or name CA or name C or name O or name CB )) or resid 616 through \ 620 or (resid 621 and (name N or name CA or name C or name O or name CB )) or (r \ esid 622 through 626 and (name N or name CA or name C or name O or name CB )) or \ resid 627 or (resid 628 through 635 and (name N or name CA or name C or name O \ or name CB )) or resid 636 through 648 or (resid 649 through 650 and (name N or \ name CA or name C or name O or name CB )) or resid 651 through 653 or (resid 654 \ through 668 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 69 through 681 or (resid 682 and (name N or name CA or name C or name O or name \ CB )) or (resid 683 through 687 and (name N or name CA or name C or name O or na \ me CB )) or resid 688 or (resid 689 and (name N or name CA or name C or name O o \ r name CB )))) selection = (chain 'O' and (resid 1 through 9 or (resid 10 and (name N or name CA or name C \ or name O or name CB )) or resid 11 through 18 or (resid 19 and (name N or name \ CA or name C or name O or name CB )) or resid 20 through 47 or (resid 48 through \ 51 and (name N or name CA or name C or name O or name CB )) or resid 52 through \ 78 or (resid 79 and (name N or name CA or name C or name O or name CB )) or res \ id 80 through 109 or (resid 110 and (name N or name CA or name C or name O or na \ me CB )) or resid 111 through 159 or (resid 160 and (name N or name CA or name C \ or name O or name CB )) or resid 161 through 168 or (resid 169 and (name N or n \ ame CA or name C or name O or name CB )) or resid 170 through 173 or (resid 174 \ and (name N or name CA or name C or name O or name CB )) or resid 175 through 18 \ 2 or (resid 183 through 185 and (name N or name CA or name C or name O or name C \ B )) or resid 186 through 223 or (resid 224 and (name N or name CA or name C or \ name O or name CB )) or resid 225 through 242 or (resid 243 through 245 and (nam \ e N or name CA or name C or name O or name CB )) or resid 246 through 268 or (re \ sid 269 and (name N or name CA or name C or name O or name CB )) or resid 270 th \ rough 297 or (resid 298 through 299 and (name N or name CA or name C or name O o \ r name CB )) or resid 300 or (resid 301 through 302 and (name N or name CA or na \ me C or name O or name CB )) or resid 303 through 320 or (resid 321 and (name N \ or name CA or name C or name O or name CB )) or resid 322 through 327 or (resid \ 328 and (name N or name CA or name C or name O or name CB )) or resid 329 throug \ h 346 or (resid 347 and (name N or name CA or name C or name O or name CB )) or \ resid 348 through 362 or (resid 363 and (name N or name CA or name C or name O o \ r name CB )) or resid 364 through 365 or (resid 366 through 367 and (name N or n \ ame CA or name C or name O or name CB )) or resid 368 through 370 or (resid 371 \ through 372 and (name N or name CA or name C or name O or name CB )) or resid 37 \ 3 through 398 or (resid 399 through 400 and (name N or name CA or name C or name \ O or name CB )) or resid 401 through 515 or (resid 516 through 517 and (name N \ or name CA or name C or name O or name CB )) or resid 518 through 526 or (resid \ 527 and (name N or name CA or name C or name O or name CB )) or resid 528 throug \ h 634 or (resid 635 and (name N or name CA or name C or name O or name CB )) or \ resid 636 through 689)) } 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: 1.640 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: 0.020 Extract box with map and model: 6.390 Check model and map are aligned: 0.270 Set scattering table: 0.170 Process input model: 52.570 Find NCS groups from input model: 1.400 Set up NCS constraints: 0.070 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:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 65.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 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 : 0.015 0.094 18039 Z= 1.018 Angle : 1.841 12.870 24919 Z= 1.347 Chirality : 0.107 0.527 3207 Planarity : 0.010 0.055 3065 Dihedral : 17.323 167.155 6260 Min Nonbonded Distance : 2.245 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.61 % Favored : 96.35 % Rotamer: Outliers : 3.12 % Allowed : 9.03 % Favored : 87.85 % Cbeta Deviations : 0.40 % 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: -1.16 (0.16), residues: 2436 helix: -0.70 (0.18), residues: 723 sheet: -0.14 (0.21), residues: 532 loop : -1.02 (0.18), residues: 1181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.011 TRP N 233 HIS 0.039 0.008 HIS E 57 PHE 0.065 0.010 PHE L 145 TYR 0.042 0.008 TYR N 11 ARG 0.027 0.002 ARG L 100 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 364 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 317 time to evaluate : 1.934 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: J 42 PHE cc_start: 0.7779 (m-80) cc_final: 0.7405 (m-10) REVERT: I 25 TYR cc_start: 0.8408 (m-80) cc_final: 0.8206 (m-80) REVERT: I 42 PHE cc_start: 0.7151 (m-80) cc_final: 0.6866 (p90) REVERT: E 32 LEU cc_start: 0.8767 (mt) cc_final: 0.8467 (mp) REVERT: F 27 VAL cc_start: 0.9152 (OUTLIER) cc_final: 0.8888 (m) REVERT: L 169 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7242 (mt-10) REVERT: L 202 LEU cc_start: 0.8356 (tp) cc_final: 0.7986 (tt) REVERT: L 260 ILE cc_start: 0.9280 (mm) cc_final: 0.8887 (tt) REVERT: L 281 LEU cc_start: 0.7587 (mm) cc_final: 0.7286 (pp) REVERT: L 287 THR cc_start: 0.6837 (OUTLIER) cc_final: 0.6375 (p) REVERT: L 494 LYS cc_start: 0.8987 (mttt) cc_final: 0.8600 (mttp) REVERT: N 9 PHE cc_start: 0.8397 (m-10) cc_final: 0.8172 (m-80) REVERT: N 88 GLU cc_start: 0.8284 (mp0) cc_final: 0.7909 (mt-10) REVERT: N 433 GLU cc_start: 0.6705 (pt0) cc_final: 0.6481 (pt0) REVERT: N 466 MET cc_start: 0.8426 (mmm) cc_final: 0.8032 (mmt) REVERT: O 88 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8143 (mt-10) REVERT: O 174 LYS cc_start: 0.8155 (mmtp) cc_final: 0.7840 (mtpt) REVERT: O 597 ILE cc_start: 0.8577 (mp) cc_final: 0.8076 (tt) outliers start: 47 outliers final: 5 residues processed: 345 average time/residue: 0.2964 time to fit residues: 153.6376 Evaluate side-chains 196 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 188 time to evaluate : 1.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 43 VAL Chi-restraints excluded: chain F residue 27 VAL Chi-restraints excluded: chain L residue 169 GLU Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 287 THR Chi-restraints excluded: chain L residue 342 LEU Chi-restraints excluded: chain O residue 120 VAL Chi-restraints excluded: chain O residue 205 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 207 optimal weight: 0.6980 chunk 186 optimal weight: 0.7980 chunk 103 optimal weight: 0.0970 chunk 63 optimal weight: 1.9990 chunk 125 optimal weight: 0.9980 chunk 99 optimal weight: 6.9990 chunk 192 optimal weight: 0.8980 chunk 74 optimal weight: 1.9990 chunk 117 optimal weight: 3.9990 chunk 143 optimal weight: 0.8980 chunk 223 optimal weight: 2.9990 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 26 GLN L 125 ASN L 218 ASN L 264 GLN L 520 GLN L 532 HIS N 109 ASN N 291 ASN O 26 GLN O 64 GLN O 218 ASN O 298 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8118 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 18039 Z= 0.213 Angle : 0.674 10.039 24919 Z= 0.359 Chirality : 0.047 0.226 3207 Planarity : 0.004 0.047 3065 Dihedral : 15.118 171.689 3223 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 2.66 % Allowed : 16.07 % Favored : 81.27 % 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: 0.14 (0.17), residues: 2436 helix: 1.33 (0.19), residues: 729 sheet: -0.02 (0.21), residues: 611 loop : -0.63 (0.19), residues: 1096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP O 231 HIS 0.007 0.001 HIS N 379 PHE 0.023 0.002 PHE N 493 TYR 0.016 0.002 TYR L 63 ARG 0.007 0.001 ARG O 409 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 208 time to evaluate : 2.050 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: J 42 PHE cc_start: 0.7780 (m-80) cc_final: 0.7425 (m-10) REVERT: I 42 PHE cc_start: 0.7013 (m-80) cc_final: 0.6565 (p90) REVERT: D 55 TYR cc_start: 0.7821 (OUTLIER) cc_final: 0.7514 (t80) REVERT: F 15 LEU cc_start: 0.8956 (mt) cc_final: 0.8694 (pp) REVERT: L 88 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7016 (mt-10) REVERT: L 260 ILE cc_start: 0.9164 (mm) cc_final: 0.8948 (tp) REVERT: L 281 LEU cc_start: 0.7599 (mm) cc_final: 0.7185 (tp) REVERT: L 494 LYS cc_start: 0.9075 (mttt) cc_final: 0.8743 (mttp) REVERT: L 686 ARG cc_start: 0.7183 (mmt-90) cc_final: 0.6766 (mpt180) REVERT: N 138 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8882 (mp) REVERT: N 507 MET cc_start: 0.7223 (mtp) cc_final: 0.6870 (ttm) REVERT: O 90 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8874 (tm) REVERT: O 201 MET cc_start: 0.8868 (tpp) cc_final: 0.8596 (mmt) REVERT: O 351 LEU cc_start: 0.9255 (tp) cc_final: 0.9045 (tt) outliers start: 40 outliers final: 19 residues processed: 236 average time/residue: 0.2563 time to fit residues: 99.0135 Evaluate side-chains 192 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 170 time to evaluate : 2.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain J residue 51 SER Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain F residue 44 ILE Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 99 ILE Chi-restraints excluded: chain L residue 125 ASN Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 323 MET Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 579 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 76 SER Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 191 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 124 optimal weight: 0.8980 chunk 69 optimal weight: 4.9990 chunk 185 optimal weight: 0.5980 chunk 152 optimal weight: 0.5980 chunk 61 optimal weight: 0.9990 chunk 223 optimal weight: 3.9990 chunk 241 optimal weight: 8.9990 chunk 199 optimal weight: 10.0000 chunk 221 optimal weight: 4.9990 chunk 76 optimal weight: 0.9990 chunk 179 optimal weight: 0.8980 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 200 GLN N 487 HIS N 682 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8121 moved from start: 0.2859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 18039 Z= 0.188 Angle : 0.603 12.154 24919 Z= 0.309 Chirality : 0.045 0.269 3207 Planarity : 0.004 0.044 3065 Dihedral : 14.475 171.071 3212 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 4.32 % Allowed : 16.07 % Favored : 79.61 % 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: 0.55 (0.18), residues: 2436 helix: 1.85 (0.19), residues: 735 sheet: 0.10 (0.21), residues: 624 loop : -0.47 (0.20), residues: 1077 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP O 231 HIS 0.007 0.001 HIS N 379 PHE 0.015 0.001 PHE N 493 TYR 0.020 0.002 TYR E 55 ARG 0.006 0.000 ARG O 409 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 188 time to evaluate : 1.813 Fit side-chains revert: symmetry clash REVERT: J 42 PHE cc_start: 0.7819 (m-80) cc_final: 0.7376 (m-10) REVERT: J 55 TYR cc_start: 0.7737 (m-80) cc_final: 0.7430 (m-80) REVERT: I 42 PHE cc_start: 0.6910 (m-80) cc_final: 0.6432 (p90) REVERT: D 55 TYR cc_start: 0.7750 (OUTLIER) cc_final: 0.7442 (t80) REVERT: E 46 LEU cc_start: 0.7808 (tt) cc_final: 0.7602 (tt) REVERT: F 15 LEU cc_start: 0.9079 (mt) cc_final: 0.8866 (pp) REVERT: L 42 VAL cc_start: 0.9340 (OUTLIER) cc_final: 0.9101 (m) REVERT: L 281 LEU cc_start: 0.7485 (mm) cc_final: 0.7148 (tp) REVERT: L 423 TYR cc_start: 0.7825 (m-10) cc_final: 0.7552 (m-10) REVERT: L 435 ASN cc_start: 0.8075 (t0) cc_final: 0.7872 (t0) REVERT: N 492 ASP cc_start: 0.8024 (t0) cc_final: 0.7818 (t70) REVERT: N 507 MET cc_start: 0.7246 (mtp) cc_final: 0.6946 (ttm) REVERT: N 571 LYS cc_start: 0.8452 (mmmt) cc_final: 0.7923 (tptt) REVERT: O 42 VAL cc_start: 0.9433 (OUTLIER) cc_final: 0.9230 (m) REVERT: O 88 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8251 (mt-10) REVERT: O 90 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8886 (mm) outliers start: 65 outliers final: 40 residues processed: 236 average time/residue: 0.2456 time to fit residues: 97.3976 Evaluate side-chains 211 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 167 time to evaluate : 1.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 60 SER Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain J residue 51 SER Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 44 ILE Chi-restraints excluded: chain F residue 54 VAL Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 157 ILE Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 393 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 576 ILE Chi-restraints excluded: chain N residue 579 LEU Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 76 SER Chi-restraints excluded: chain O residue 90 LEU Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 191 SER Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 495 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 221 optimal weight: 0.1980 chunk 168 optimal weight: 20.0000 chunk 116 optimal weight: 1.9990 chunk 24 optimal weight: 7.9990 chunk 106 optimal weight: 5.9990 chunk 150 optimal weight: 4.9990 chunk 224 optimal weight: 1.9990 chunk 237 optimal weight: 0.5980 chunk 117 optimal weight: 0.9980 chunk 212 optimal weight: 8.9990 chunk 64 optimal weight: 3.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 487 HIS O 556 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.3283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 18039 Z= 0.224 Angle : 0.585 8.860 24919 Z= 0.299 Chirality : 0.045 0.267 3207 Planarity : 0.004 0.041 3065 Dihedral : 14.015 170.403 3212 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 6.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 4.98 % Allowed : 17.00 % Favored : 78.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.18), residues: 2436 helix: 2.00 (0.19), residues: 739 sheet: 0.13 (0.21), residues: 642 loop : -0.43 (0.20), residues: 1055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 231 HIS 0.007 0.001 HIS N 379 PHE 0.017 0.002 PHE N 493 TYR 0.015 0.002 TYR L 267 ARG 0.004 0.000 ARG O 409 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 177 time to evaluate : 2.158 Fit side-chains revert: symmetry clash REVERT: J 42 PHE cc_start: 0.8004 (m-80) cc_final: 0.7519 (m-10) REVERT: J 55 TYR cc_start: 0.7864 (m-80) cc_final: 0.7391 (m-80) REVERT: I 42 PHE cc_start: 0.7144 (m-80) cc_final: 0.6546 (p90) REVERT: D 55 TYR cc_start: 0.8089 (OUTLIER) cc_final: 0.7737 (t80) REVERT: E 46 LEU cc_start: 0.7976 (tt) cc_final: 0.7690 (tt) REVERT: L 42 VAL cc_start: 0.9297 (OUTLIER) cc_final: 0.9094 (m) REVERT: L 281 LEU cc_start: 0.7527 (mm) cc_final: 0.7201 (tp) REVERT: N 138 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8771 (mp) REVERT: O 42 VAL cc_start: 0.9476 (OUTLIER) cc_final: 0.9250 (m) REVERT: O 88 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8182 (mt-10) outliers start: 75 outliers final: 44 residues processed: 233 average time/residue: 0.2296 time to fit residues: 90.6385 Evaluate side-chains 211 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 163 time to evaluate : 1.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain J residue 51 SER Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain D residue 11 PHE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 44 ILE Chi-restraints excluded: chain F residue 50 VAL Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 23 MET Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 127 ASP Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 387 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 576 ILE Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 76 SER Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 393 VAL Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 556 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 198 optimal weight: 0.8980 chunk 134 optimal weight: 9.9990 chunk 3 optimal weight: 40.0000 chunk 177 optimal weight: 0.9980 chunk 98 optimal weight: 9.9990 chunk 202 optimal weight: 8.9990 chunk 164 optimal weight: 3.9990 chunk 0 optimal weight: 30.0000 chunk 121 optimal weight: 0.1980 chunk 213 optimal weight: 2.9990 chunk 60 optimal weight: 5.9990 overall best weight: 1.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 10 GLN ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 556 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.3540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 18039 Z= 0.301 Angle : 0.612 14.409 24919 Z= 0.309 Chirality : 0.045 0.240 3207 Planarity : 0.004 0.042 3065 Dihedral : 13.826 170.314 3212 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 4.78 % Allowed : 19.06 % Favored : 76.16 % 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: 0.65 (0.18), residues: 2436 helix: 1.97 (0.19), residues: 739 sheet: 0.16 (0.22), residues: 630 loop : -0.44 (0.20), residues: 1067 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP O 231 HIS 0.030 0.002 HIS O 556 PHE 0.016 0.002 PHE O 207 TYR 0.014 0.002 TYR O 380 ARG 0.005 0.000 ARG L 686 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 167 time to evaluate : 1.876 Fit side-chains REVERT: J 42 PHE cc_start: 0.8042 (m-80) cc_final: 0.7551 (m-10) REVERT: J 55 TYR cc_start: 0.8080 (m-80) cc_final: 0.7567 (m-80) REVERT: I 42 PHE cc_start: 0.7104 (m-80) cc_final: 0.6529 (p90) REVERT: D 55 TYR cc_start: 0.7985 (OUTLIER) cc_final: 0.7601 (t80) REVERT: D 57 HIS cc_start: 0.5750 (p-80) cc_final: 0.5349 (p-80) REVERT: E 46 LEU cc_start: 0.8077 (tt) cc_final: 0.7755 (tt) REVERT: L 42 VAL cc_start: 0.9346 (OUTLIER) cc_final: 0.9122 (m) REVERT: L 281 LEU cc_start: 0.7568 (mm) cc_final: 0.7258 (tp) REVERT: N 138 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8862 (mp) REVERT: O 42 VAL cc_start: 0.9466 (OUTLIER) cc_final: 0.9246 (m) REVERT: O 88 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8242 (mt-10) outliers start: 72 outliers final: 45 residues processed: 219 average time/residue: 0.2343 time to fit residues: 87.4996 Evaluate side-chains 211 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 162 time to evaluate : 2.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain D residue 11 PHE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 44 ILE Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain L residue 23 MET Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 127 ASP Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 387 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain N residue 492 ASP Chi-restraints excluded: chain N residue 576 ILE Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 114 ILE Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 476 VAL Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 556 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 80 optimal weight: 1.9990 chunk 214 optimal weight: 0.0030 chunk 47 optimal weight: 1.9990 chunk 139 optimal weight: 2.9990 chunk 58 optimal weight: 3.9990 chunk 238 optimal weight: 50.0000 chunk 197 optimal weight: 7.9990 chunk 110 optimal weight: 0.9980 chunk 19 optimal weight: 9.9990 chunk 78 optimal weight: 1.9990 chunk 124 optimal weight: 4.9990 overall best weight: 1.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 556 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.3729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 18039 Z= 0.244 Angle : 0.578 10.480 24919 Z= 0.294 Chirality : 0.044 0.211 3207 Planarity : 0.004 0.041 3065 Dihedral : 13.650 170.024 3212 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 4.78 % Allowed : 19.32 % Favored : 75.90 % 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: 0.74 (0.18), residues: 2436 helix: 2.10 (0.20), residues: 733 sheet: 0.17 (0.22), residues: 632 loop : -0.39 (0.20), residues: 1071 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 231 HIS 0.026 0.001 HIS O 556 PHE 0.025 0.002 PHE N 9 TYR 0.013 0.002 TYR O 63 ARG 0.004 0.000 ARG L 686 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 166 time to evaluate : 1.984 Fit side-chains revert: symmetry clash REVERT: J 42 PHE cc_start: 0.8032 (m-80) cc_final: 0.7542 (m-10) REVERT: J 55 TYR cc_start: 0.8107 (m-80) cc_final: 0.7557 (m-80) REVERT: I 42 PHE cc_start: 0.7186 (m-80) cc_final: 0.6580 (p90) REVERT: D 55 TYR cc_start: 0.8046 (OUTLIER) cc_final: 0.7652 (t80) REVERT: D 57 HIS cc_start: 0.5850 (p-80) cc_final: 0.5468 (p-80) REVERT: L 42 VAL cc_start: 0.9307 (OUTLIER) cc_final: 0.9103 (m) REVERT: L 281 LEU cc_start: 0.7549 (mm) cc_final: 0.7230 (tp) REVERT: N 138 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8817 (mp) REVERT: O 42 VAL cc_start: 0.9445 (OUTLIER) cc_final: 0.9239 (m) REVERT: O 88 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8276 (mt-10) outliers start: 72 outliers final: 50 residues processed: 221 average time/residue: 0.2335 time to fit residues: 86.7022 Evaluate side-chains 216 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 162 time to evaluate : 1.768 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain D residue 11 PHE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 50 VAL Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 23 MET Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 64 GLN Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 127 ASP Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 387 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 114 ILE Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 194 GLN Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 556 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 229 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 135 optimal weight: 0.9980 chunk 173 optimal weight: 1.9990 chunk 134 optimal weight: 6.9990 chunk 200 optimal weight: 3.9990 chunk 132 optimal weight: 1.9990 chunk 237 optimal weight: 10.0000 chunk 148 optimal weight: 1.9990 chunk 144 optimal weight: 6.9990 chunk 109 optimal weight: 0.7980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 349 GLN ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 556 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.3888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 18039 Z= 0.264 Angle : 0.583 10.725 24919 Z= 0.295 Chirality : 0.044 0.197 3207 Planarity : 0.004 0.040 3065 Dihedral : 13.503 169.905 3212 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 4.91 % Allowed : 19.06 % Favored : 76.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.76 (0.18), residues: 2436 helix: 2.07 (0.20), residues: 741 sheet: 0.17 (0.22), residues: 631 loop : -0.34 (0.20), residues: 1064 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP O 231 HIS 0.026 0.001 HIS O 556 PHE 0.030 0.002 PHE N 9 TYR 0.014 0.002 TYR O 63 ARG 0.004 0.000 ARG L 686 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 166 time to evaluate : 1.945 Fit side-chains revert: symmetry clash REVERT: J 42 PHE cc_start: 0.8072 (m-80) cc_final: 0.7576 (m-10) REVERT: J 55 TYR cc_start: 0.8323 (m-80) cc_final: 0.7789 (m-80) REVERT: I 42 PHE cc_start: 0.7238 (m-80) cc_final: 0.6645 (p90) REVERT: D 55 TYR cc_start: 0.8053 (OUTLIER) cc_final: 0.7671 (t80) REVERT: D 57 HIS cc_start: 0.6005 (p-80) cc_final: 0.5667 (p-80) REVERT: L 31 VAL cc_start: 0.9552 (OUTLIER) cc_final: 0.9247 (t) REVERT: L 42 VAL cc_start: 0.9309 (OUTLIER) cc_final: 0.9067 (m) REVERT: L 281 LEU cc_start: 0.7573 (mm) cc_final: 0.7239 (tp) REVERT: N 138 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8833 (mp) REVERT: O 42 VAL cc_start: 0.9448 (OUTLIER) cc_final: 0.9238 (m) REVERT: O 62 ASN cc_start: 0.8443 (OUTLIER) cc_final: 0.7997 (p0) REVERT: O 88 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8281 (mt-10) outliers start: 74 outliers final: 49 residues processed: 225 average time/residue: 0.2382 time to fit residues: 90.4237 Evaluate side-chains 218 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 163 time to evaluate : 2.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 50 VAL Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 64 GLN Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 476 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 127 ASP Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 323 MET Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 387 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 428 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain N residue 579 LEU Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 62 ASN Chi-restraints excluded: chain O residue 114 ILE Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 194 GLN Chi-restraints excluded: chain O residue 476 VAL Chi-restraints excluded: chain O residue 495 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 146 optimal weight: 1.9990 chunk 94 optimal weight: 10.0000 chunk 141 optimal weight: 5.9990 chunk 71 optimal weight: 5.9990 chunk 46 optimal weight: 2.9990 chunk 45 optimal weight: 0.6980 chunk 150 optimal weight: 1.9990 chunk 161 optimal weight: 1.9990 chunk 117 optimal weight: 0.8980 chunk 22 optimal weight: 40.0000 chunk 186 optimal weight: 0.5980 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 62 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.4074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 18039 Z= 0.218 Angle : 0.567 11.109 24919 Z= 0.284 Chirality : 0.044 0.181 3207 Planarity : 0.004 0.041 3065 Dihedral : 13.298 169.712 3212 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 3.98 % Allowed : 20.05 % Favored : 75.96 % 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: 0.83 (0.18), residues: 2436 helix: 2.21 (0.20), residues: 730 sheet: 0.18 (0.22), residues: 637 loop : -0.33 (0.20), residues: 1069 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP O 231 HIS 0.005 0.001 HIS N 379 PHE 0.027 0.001 PHE N 9 TYR 0.013 0.001 TYR O 63 ARG 0.004 0.000 ARG L 686 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 169 time to evaluate : 2.039 Fit side-chains revert: symmetry clash REVERT: K 28 ASN cc_start: 0.8424 (t0) cc_final: 0.8077 (p0) REVERT: J 42 PHE cc_start: 0.7969 (m-80) cc_final: 0.7432 (m-10) REVERT: J 55 TYR cc_start: 0.8406 (m-80) cc_final: 0.7857 (m-80) REVERT: D 55 TYR cc_start: 0.8046 (OUTLIER) cc_final: 0.7640 (t80) REVERT: D 57 HIS cc_start: 0.6099 (p-80) cc_final: 0.5758 (p-80) REVERT: L 31 VAL cc_start: 0.9549 (OUTLIER) cc_final: 0.9219 (t) REVERT: L 42 VAL cc_start: 0.9278 (OUTLIER) cc_final: 0.9032 (m) REVERT: L 281 LEU cc_start: 0.7628 (mm) cc_final: 0.7324 (tp) REVERT: N 138 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8816 (mp) REVERT: O 42 VAL cc_start: 0.9428 (OUTLIER) cc_final: 0.9224 (m) REVERT: O 62 ASN cc_start: 0.8372 (OUTLIER) cc_final: 0.7888 (p0) outliers start: 60 outliers final: 43 residues processed: 216 average time/residue: 0.2329 time to fit residues: 84.4290 Evaluate side-chains 207 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 158 time to evaluate : 2.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 50 VAL Chi-restraints excluded: chain F residue 61 THR Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 323 MET Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 387 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain O residue 42 VAL Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 62 ASN Chi-restraints excluded: chain O residue 114 ILE Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 194 GLN Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 476 VAL Chi-restraints excluded: chain O residue 495 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 215 optimal weight: 0.0470 chunk 227 optimal weight: 0.2980 chunk 207 optimal weight: 2.9990 chunk 220 optimal weight: 5.9990 chunk 132 optimal weight: 1.9990 chunk 96 optimal weight: 10.0000 chunk 173 optimal weight: 2.9990 chunk 67 optimal weight: 0.8980 chunk 199 optimal weight: 9.9990 chunk 208 optimal weight: 0.6980 chunk 145 optimal weight: 2.9990 overall best weight: 0.7880 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 379 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.4180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 18039 Z= 0.171 Angle : 0.556 11.179 24919 Z= 0.276 Chirality : 0.044 0.175 3207 Planarity : 0.004 0.042 3065 Dihedral : 13.170 169.979 3212 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.12 % Favored : 96.88 % Rotamer: Outliers : 3.72 % Allowed : 20.58 % Favored : 75.70 % 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: 0.90 (0.18), residues: 2436 helix: 2.25 (0.20), residues: 731 sheet: 0.23 (0.22), residues: 646 loop : -0.28 (0.21), residues: 1059 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 231 HIS 0.004 0.001 HIS N 379 PHE 0.014 0.001 PHE O 207 TYR 0.015 0.001 TYR O 63 ARG 0.004 0.000 ARG L 686 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 221 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 165 time to evaluate : 1.831 Fit side-chains revert: symmetry clash REVERT: K 28 ASN cc_start: 0.8460 (t0) cc_final: 0.8080 (p0) REVERT: J 42 PHE cc_start: 0.7945 (m-80) cc_final: 0.7406 (m-10) REVERT: J 55 TYR cc_start: 0.8430 (m-80) cc_final: 0.7872 (m-80) REVERT: D 55 TYR cc_start: 0.8057 (OUTLIER) cc_final: 0.7638 (t80) REVERT: D 57 HIS cc_start: 0.6114 (p-80) cc_final: 0.5774 (p-80) REVERT: L 31 VAL cc_start: 0.9545 (OUTLIER) cc_final: 0.9210 (t) REVERT: L 42 VAL cc_start: 0.9235 (OUTLIER) cc_final: 0.9013 (m) REVERT: L 281 LEU cc_start: 0.7670 (mm) cc_final: 0.7383 (tp) REVERT: N 138 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8793 (mp) REVERT: N 323 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8545 (pmm) REVERT: O 62 ASN cc_start: 0.7763 (OUTLIER) cc_final: 0.7476 (p0) outliers start: 56 outliers final: 43 residues processed: 210 average time/residue: 0.2299 time to fit residues: 81.6604 Evaluate side-chains 205 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 156 time to evaluate : 2.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain D residue 11 PHE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 50 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 476 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 323 MET Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain N residue 579 LEU Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 62 ASN Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 194 GLN Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 476 VAL Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 556 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 233 optimal weight: 7.9990 chunk 142 optimal weight: 3.9990 chunk 110 optimal weight: 0.7980 chunk 162 optimal weight: 9.9990 chunk 245 optimal weight: 40.0000 chunk 225 optimal weight: 3.9990 chunk 195 optimal weight: 0.4980 chunk 20 optimal weight: 8.9990 chunk 150 optimal weight: 1.9990 chunk 119 optimal weight: 0.0670 chunk 155 optimal weight: 3.9990 overall best weight: 1.4722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 218 ASN O 62 ASN O 234 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.4275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 18039 Z= 0.253 Angle : 0.580 10.704 24919 Z= 0.289 Chirality : 0.044 0.176 3207 Planarity : 0.004 0.043 3065 Dihedral : 13.071 170.350 3212 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 3.59 % Allowed : 20.65 % Favored : 75.76 % 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: 0.83 (0.18), residues: 2436 helix: 2.18 (0.20), residues: 731 sheet: 0.20 (0.22), residues: 633 loop : -0.32 (0.20), residues: 1072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 231 HIS 0.004 0.001 HIS O 379 PHE 0.022 0.001 PHE N 9 TYR 0.013 0.001 TYR O 63 ARG 0.004 0.000 ARG L 686 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4872 Ramachandran restraints generated. 2436 Oldfield, 0 Emsley, 2436 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 157 time to evaluate : 1.877 Fit side-chains revert: symmetry clash REVERT: K 28 ASN cc_start: 0.8484 (t0) cc_final: 0.8260 (p0) REVERT: J 42 PHE cc_start: 0.7964 (m-80) cc_final: 0.7420 (m-10) REVERT: J 55 TYR cc_start: 0.8496 (m-80) cc_final: 0.7913 (m-80) REVERT: D 55 TYR cc_start: 0.8075 (OUTLIER) cc_final: 0.7667 (t80) REVERT: D 57 HIS cc_start: 0.6187 (p-80) cc_final: 0.5899 (p-80) REVERT: L 31 VAL cc_start: 0.9554 (OUTLIER) cc_final: 0.9248 (t) REVERT: L 42 VAL cc_start: 0.9291 (OUTLIER) cc_final: 0.9067 (m) REVERT: L 281 LEU cc_start: 0.7695 (mm) cc_final: 0.7440 (tp) REVERT: N 138 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8823 (mp) REVERT: N 466 MET cc_start: 0.8106 (mmm) cc_final: 0.7485 (mmt) REVERT: O 62 ASN cc_start: 0.8419 (OUTLIER) cc_final: 0.7882 (p0) outliers start: 54 outliers final: 44 residues processed: 202 average time/residue: 0.2300 time to fit residues: 78.4069 Evaluate side-chains 205 residues out of total 2043 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 156 time to evaluate : 1.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 32 LEU Chi-restraints excluded: chain K residue 59 ILE Chi-restraints excluded: chain K residue 62 VAL Chi-restraints excluded: chain I residue 15 LEU Chi-restraints excluded: chain I residue 36 ILE Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain D residue 11 PHE Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 TYR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain E residue 24 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain F residue 24 ILE Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 44 VAL Chi-restraints excluded: chain L residue 113 VAL Chi-restraints excluded: chain L residue 178 VAL Chi-restraints excluded: chain L residue 476 VAL Chi-restraints excluded: chain L residue 494 LYS Chi-restraints excluded: chain L residue 500 ASP Chi-restraints excluded: chain L residue 556 HIS Chi-restraints excluded: chain L residue 649 VAL Chi-restraints excluded: chain N residue 42 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 138 LEU Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 348 THR Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 411 VAL Chi-restraints excluded: chain N residue 425 VAL Chi-restraints excluded: chain N residue 448 LEU Chi-restraints excluded: chain N residue 461 VAL Chi-restraints excluded: chain N residue 481 ILE Chi-restraints excluded: chain N residue 579 LEU Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 44 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 62 ASN Chi-restraints excluded: chain O residue 157 ILE Chi-restraints excluded: chain O residue 186 VAL Chi-restraints excluded: chain O residue 194 GLN Chi-restraints excluded: chain O residue 327 LEU Chi-restraints excluded: chain O residue 476 VAL Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 556 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 246 random chunks: chunk 207 optimal weight: 1.9990 chunk 59 optimal weight: 0.9990 chunk 179 optimal weight: 2.9990 chunk 28 optimal weight: 20.0000 chunk 54 optimal weight: 0.3980 chunk 195 optimal weight: 0.3980 chunk 81 optimal weight: 3.9990 chunk 200 optimal weight: 4.9990 chunk 24 optimal weight: 8.9990 chunk 36 optimal weight: 0.7980 chunk 171 optimal weight: 7.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: O 62 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.142422 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.094896 restraints weight = 32455.527| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.092754 restraints weight = 24078.313| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3329 r_free = 0.3329 target = 0.093552 restraints weight = 19403.274| |-----------------------------------------------------------------------------| r_work (final): 0.3295 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7849 moved from start: 0.4349 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 18039 Z= 0.185 Angle : 0.558 10.460 24919 Z= 0.277 Chirality : 0.044 0.177 3207 Planarity : 0.004 0.042 3065 Dihedral : 12.973 170.574 3212 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 3.59 % Allowed : 20.72 % Favored : 75.70 % 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: 0.87 (0.18), residues: 2436 helix: 2.23 (0.20), residues: 731 sheet: 0.18 (0.22), residues: 644 loop : -0.27 (0.21), residues: 1061 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP O 231 HIS 0.003 0.001 HIS O 379 PHE 0.020 0.001 PHE N 9 TYR 0.013 0.001 TYR O 63 ARG 0.004 0.000 ARG L 686 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3137.18 seconds wall clock time: 58 minutes 17.99 seconds (3497.99 seconds total)