Starting phenix.real_space_refine on Thu Mar 21 01:35:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.48 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ux1_26845/03_2024/7ux1_26845.pdb" } resolution = 3.48 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= 0.002 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 21 5.16 5 C 17857 2.51 5 N 5523 2.21 5 O 5530 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 28931 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "G" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "F" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "E" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "D" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "C" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Chain: "B" Number of atoms: 4133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 713, 4133 Classifications: {'peptide': 713} Incomplete info: {'truncation_to_alanine': 453} Link IDs: {'PTRANS': 14, 'TRANS': 698} Chain breaks: 8 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 1690 Unresolved non-hydrogen angles: 2182 Unresolved non-hydrogen dihedrals: 1407 Unresolved non-hydrogen chiralities: 184 Planarities with less than four sites: {'GLN:plan1': 39, 'HIS:plan': 7, 'TYR:plan': 7, 'ASN:plan1': 25, 'TRP:plan': 18, 'ASP:plan': 16, 'PHE:plan': 20, 'GLU:plan': 28, 'ARG:plan': 27} Unresolved non-hydrogen planarities: 892 Time building chain proxies: 16.11, per 1000 atoms: 0.56 Number of scatterers: 28931 At special positions: 0 Unit cell: (188.94, 187.06, 171.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 21 16.00 O 5530 8.00 N 5523 7.00 C 17857 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: 12.75 Conformation dependent library (CDL) restraints added in 6.9 seconds 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9548 Finding SS restraints... Secondary structure from input PDB file: 175 helices and 16 sheets defined 75.8% alpha, 7.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.50 Creating SS restraints... Processing helix chain 'A' and resid 286 through 337 removed outlier: 3.541A pdb=" N GLU A 290 " --> pdb=" O LEU A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 356 removed outlier: 4.134A pdb=" N ARG A 347 " --> pdb=" O LEU A 343 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 362 removed outlier: 3.882A pdb=" N GLU A 361 " --> pdb=" O SER A 358 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 386 Processing helix chain 'A' and resid 388 through 398 Processing helix chain 'A' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP A 464 " --> pdb=" O GLN A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 475 through 491 Proline residue: A 480 - end of helix removed outlier: 4.282A pdb=" N LYS A 484 " --> pdb=" O PRO A 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP A 485 " --> pdb=" O GLN A 481 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS A 491 " --> pdb=" O PHE A 487 " (cutoff:3.500A) Processing helix chain 'A' and resid 506 through 536 Proline residue: A 512 - end of helix removed outlier: 4.106A pdb=" N TRP A 522 " --> pdb=" O GLY A 518 " (cutoff:3.500A) Processing helix chain 'A' and resid 550 through 575 Proline residue: A 562 - end of helix Processing helix chain 'A' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER A 587 " --> pdb=" O GLU A 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE A 594 " --> pdb=" O LYS A 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS A 602 " --> pdb=" O VAL A 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP A 603 " --> pdb=" O PHE A 599 " (cutoff:3.500A) Processing helix chain 'A' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL A 631 " --> pdb=" O ARG A 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG A 632 " --> pdb=" O ARG A 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE A 633 " --> pdb=" O GLN A 629 " (cutoff:3.500A) Proline residue: A 639 - end of helix Processing helix chain 'A' and resid 660 through 684 removed outlier: 4.377A pdb=" N ILE A 664 " --> pdb=" O GLY A 660 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE A 666 " --> pdb=" O ALA A 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU A 669 " --> pdb=" O PHE A 665 " (cutoff:3.500A) Proline residue: A 677 - end of helix Processing helix chain 'A' and resid 690 through 710 removed outlier: 4.117A pdb=" N VAL A 694 " --> pdb=" O THR A 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR A 695 " --> pdb=" O MET A 691 " (cutoff:3.500A) Proline residue: A 703 - end of helix removed outlier: 3.763A pdb=" N THR A 710 " --> pdb=" O LEU A 706 " (cutoff:3.500A) Processing helix chain 'A' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU A 719 " --> pdb=" O TYR A 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 716 through 719' Processing helix chain 'A' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG A 724 " --> pdb=" O ARG A 720 " (cutoff:3.500A) Processing helix chain 'A' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER A 811 " --> pdb=" O TRP A 807 " (cutoff:3.500A) Processing helix chain 'A' and resid 812 through 821 Processing helix chain 'A' and resid 842 through 873 removed outlier: 3.890A pdb=" N ARG A 861 " --> pdb=" O TRP A 857 " (cutoff:3.500A) Proline residue: A 864 - end of helix removed outlier: 3.905A pdb=" N LEU A 870 " --> pdb=" O LEU A 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER A 873 " --> pdb=" O VAL A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 880 through 906 Processing helix chain 'A' and resid 907 through 910 Processing helix chain 'A' and resid 914 through 944 removed outlier: 4.008A pdb=" N ALA A 918 " --> pdb=" O TRP A 914 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY A 926 " --> pdb=" O GLY A 922 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 989 removed outlier: 3.983A pdb=" N PHE A 986 " --> pdb=" O PRO A 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL A 987 " --> pdb=" O ASN A 983 " (cutoff:3.500A) Processing helix chain 'A' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA A1025 " --> pdb=" O VAL A1021 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA A1026 " --> pdb=" O LEU A1022 " (cutoff:3.500A) Processing helix chain 'A' and resid 1060 through 1062 No H-bonds generated for 'chain 'A' and resid 1060 through 1062' Processing helix chain 'A' and resid 1063 through 1083 Processing helix chain 'G' and resid 287 through 337 Processing helix chain 'G' and resid 343 through 356 removed outlier: 4.134A pdb=" N ARG G 347 " --> pdb=" O LEU G 343 " (cutoff:3.500A) Processing helix chain 'G' and resid 358 through 362 removed outlier: 3.882A pdb=" N GLU G 361 " --> pdb=" O SER G 358 " (cutoff:3.500A) Processing helix chain 'G' and resid 365 through 386 Processing helix chain 'G' and resid 388 through 398 Processing helix chain 'G' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP G 464 " --> pdb=" O GLN G 460 " (cutoff:3.500A) Processing helix chain 'G' and resid 475 through 491 Proline residue: G 480 - end of helix removed outlier: 4.282A pdb=" N LYS G 484 " --> pdb=" O PRO G 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP G 485 " --> pdb=" O GLN G 481 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS G 491 " --> pdb=" O PHE G 487 " (cutoff:3.500A) Processing helix chain 'G' and resid 506 through 536 Proline residue: G 512 - end of helix removed outlier: 4.106A pdb=" N TRP G 522 " --> pdb=" O GLY G 518 " (cutoff:3.500A) Processing helix chain 'G' and resid 550 through 575 Proline residue: G 562 - end of helix Processing helix chain 'G' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER G 587 " --> pdb=" O GLU G 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE G 594 " --> pdb=" O LYS G 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS G 602 " --> pdb=" O VAL G 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP G 603 " --> pdb=" O PHE G 599 " (cutoff:3.500A) Processing helix chain 'G' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL G 631 " --> pdb=" O ARG G 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG G 632 " --> pdb=" O ARG G 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE G 633 " --> pdb=" O GLN G 629 " (cutoff:3.500A) Proline residue: G 639 - end of helix Processing helix chain 'G' and resid 660 through 684 removed outlier: 4.378A pdb=" N ILE G 664 " --> pdb=" O GLY G 660 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N PHE G 666 " --> pdb=" O ALA G 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU G 669 " --> pdb=" O PHE G 665 " (cutoff:3.500A) Proline residue: G 677 - end of helix Processing helix chain 'G' and resid 690 through 710 removed outlier: 4.118A pdb=" N VAL G 694 " --> pdb=" O THR G 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR G 695 " --> pdb=" O MET G 691 " (cutoff:3.500A) Proline residue: G 703 - end of helix removed outlier: 3.763A pdb=" N THR G 710 " --> pdb=" O LEU G 706 " (cutoff:3.500A) Processing helix chain 'G' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU G 719 " --> pdb=" O TYR G 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 716 through 719' Processing helix chain 'G' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG G 724 " --> pdb=" O ARG G 720 " (cutoff:3.500A) Processing helix chain 'G' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER G 811 " --> pdb=" O TRP G 807 " (cutoff:3.500A) Processing helix chain 'G' and resid 812 through 821 Processing helix chain 'G' and resid 842 through 873 removed outlier: 3.889A pdb=" N ARG G 861 " --> pdb=" O TRP G 857 " (cutoff:3.500A) Proline residue: G 864 - end of helix removed outlier: 3.905A pdb=" N LEU G 870 " --> pdb=" O LEU G 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER G 873 " --> pdb=" O VAL G 869 " (cutoff:3.500A) Processing helix chain 'G' and resid 880 through 906 Processing helix chain 'G' and resid 907 through 910 Processing helix chain 'G' and resid 914 through 944 removed outlier: 4.008A pdb=" N ALA G 918 " --> pdb=" O TRP G 914 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY G 926 " --> pdb=" O GLY G 922 " (cutoff:3.500A) Processing helix chain 'G' and resid 982 through 989 removed outlier: 3.983A pdb=" N PHE G 986 " --> pdb=" O PRO G 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL G 987 " --> pdb=" O ASN G 983 " (cutoff:3.500A) Processing helix chain 'G' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA G1025 " --> pdb=" O VAL G1021 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA G1026 " --> pdb=" O LEU G1022 " (cutoff:3.500A) Processing helix chain 'G' and resid 1060 through 1062 No H-bonds generated for 'chain 'G' and resid 1060 through 1062' Processing helix chain 'G' and resid 1063 through 1083 Processing helix chain 'F' and resid 287 through 337 Processing helix chain 'F' and resid 343 through 356 removed outlier: 4.135A pdb=" N ARG F 347 " --> pdb=" O LEU F 343 " (cutoff:3.500A) Processing helix chain 'F' and resid 358 through 362 removed outlier: 3.881A pdb=" N GLU F 361 " --> pdb=" O SER F 358 " (cutoff:3.500A) Processing helix chain 'F' and resid 365 through 386 Processing helix chain 'F' and resid 388 through 398 Processing helix chain 'F' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP F 464 " --> pdb=" O GLN F 460 " (cutoff:3.500A) Processing helix chain 'F' and resid 475 through 491 Proline residue: F 480 - end of helix removed outlier: 4.282A pdb=" N LYS F 484 " --> pdb=" O PRO F 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP F 485 " --> pdb=" O GLN F 481 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS F 491 " --> pdb=" O PHE F 487 " (cutoff:3.500A) Processing helix chain 'F' and resid 506 through 536 Proline residue: F 512 - end of helix removed outlier: 4.106A pdb=" N TRP F 522 " --> pdb=" O GLY F 518 " (cutoff:3.500A) Processing helix chain 'F' and resid 550 through 575 Proline residue: F 562 - end of helix Processing helix chain 'F' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER F 587 " --> pdb=" O GLU F 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE F 594 " --> pdb=" O LYS F 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS F 602 " --> pdb=" O VAL F 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP F 603 " --> pdb=" O PHE F 599 " (cutoff:3.500A) Processing helix chain 'F' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL F 631 " --> pdb=" O ARG F 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG F 632 " --> pdb=" O ARG F 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE F 633 " --> pdb=" O GLN F 629 " (cutoff:3.500A) Proline residue: F 639 - end of helix Processing helix chain 'F' and resid 660 through 684 removed outlier: 4.378A pdb=" N ILE F 664 " --> pdb=" O GLY F 660 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE F 666 " --> pdb=" O ALA F 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU F 669 " --> pdb=" O PHE F 665 " (cutoff:3.500A) Proline residue: F 677 - end of helix Processing helix chain 'F' and resid 690 through 710 removed outlier: 4.117A pdb=" N VAL F 694 " --> pdb=" O THR F 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR F 695 " --> pdb=" O MET F 691 " (cutoff:3.500A) Proline residue: F 703 - end of helix removed outlier: 3.764A pdb=" N THR F 710 " --> pdb=" O LEU F 706 " (cutoff:3.500A) Processing helix chain 'F' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU F 719 " --> pdb=" O TYR F 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 716 through 719' Processing helix chain 'F' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG F 724 " --> pdb=" O ARG F 720 " (cutoff:3.500A) Processing helix chain 'F' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER F 811 " --> pdb=" O TRP F 807 " (cutoff:3.500A) Processing helix chain 'F' and resid 812 through 821 Processing helix chain 'F' and resid 842 through 873 removed outlier: 3.889A pdb=" N ARG F 861 " --> pdb=" O TRP F 857 " (cutoff:3.500A) Proline residue: F 864 - end of helix removed outlier: 3.905A pdb=" N LEU F 870 " --> pdb=" O LEU F 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER F 873 " --> pdb=" O VAL F 869 " (cutoff:3.500A) Processing helix chain 'F' and resid 880 through 906 Processing helix chain 'F' and resid 907 through 910 Processing helix chain 'F' and resid 914 through 944 removed outlier: 4.008A pdb=" N ALA F 918 " --> pdb=" O TRP F 914 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY F 926 " --> pdb=" O GLY F 922 " (cutoff:3.500A) Processing helix chain 'F' and resid 982 through 989 removed outlier: 3.984A pdb=" N PHE F 986 " --> pdb=" O PRO F 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL F 987 " --> pdb=" O ASN F 983 " (cutoff:3.500A) Processing helix chain 'F' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA F1025 " --> pdb=" O VAL F1021 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA F1026 " --> pdb=" O LEU F1022 " (cutoff:3.500A) Processing helix chain 'F' and resid 1060 through 1062 No H-bonds generated for 'chain 'F' and resid 1060 through 1062' Processing helix chain 'F' and resid 1063 through 1083 Processing helix chain 'E' and resid 287 through 337 Processing helix chain 'E' and resid 343 through 356 removed outlier: 4.134A pdb=" N ARG E 347 " --> pdb=" O LEU E 343 " (cutoff:3.500A) Processing helix chain 'E' and resid 358 through 362 removed outlier: 3.882A pdb=" N GLU E 361 " --> pdb=" O SER E 358 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 386 Processing helix chain 'E' and resid 388 through 398 Processing helix chain 'E' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP E 464 " --> pdb=" O GLN E 460 " (cutoff:3.500A) Processing helix chain 'E' and resid 475 through 491 Proline residue: E 480 - end of helix removed outlier: 4.282A pdb=" N LYS E 484 " --> pdb=" O PRO E 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP E 485 " --> pdb=" O GLN E 481 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS E 491 " --> pdb=" O PHE E 487 " (cutoff:3.500A) Processing helix chain 'E' and resid 506 through 536 Proline residue: E 512 - end of helix removed outlier: 4.106A pdb=" N TRP E 522 " --> pdb=" O GLY E 518 " (cutoff:3.500A) Processing helix chain 'E' and resid 550 through 575 Proline residue: E 562 - end of helix Processing helix chain 'E' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER E 587 " --> pdb=" O GLU E 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE E 594 " --> pdb=" O LYS E 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS E 602 " --> pdb=" O VAL E 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP E 603 " --> pdb=" O PHE E 599 " (cutoff:3.500A) Processing helix chain 'E' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL E 631 " --> pdb=" O ARG E 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG E 632 " --> pdb=" O ARG E 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE E 633 " --> pdb=" O GLN E 629 " (cutoff:3.500A) Proline residue: E 639 - end of helix Processing helix chain 'E' and resid 660 through 684 removed outlier: 4.378A pdb=" N ILE E 664 " --> pdb=" O GLY E 660 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE E 666 " --> pdb=" O ALA E 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU E 669 " --> pdb=" O PHE E 665 " (cutoff:3.500A) Proline residue: E 677 - end of helix Processing helix chain 'E' and resid 690 through 710 removed outlier: 4.117A pdb=" N VAL E 694 " --> pdb=" O THR E 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR E 695 " --> pdb=" O MET E 691 " (cutoff:3.500A) Proline residue: E 703 - end of helix removed outlier: 3.764A pdb=" N THR E 710 " --> pdb=" O LEU E 706 " (cutoff:3.500A) Processing helix chain 'E' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU E 719 " --> pdb=" O TYR E 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 716 through 719' Processing helix chain 'E' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG E 724 " --> pdb=" O ARG E 720 " (cutoff:3.500A) Processing helix chain 'E' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER E 811 " --> pdb=" O TRP E 807 " (cutoff:3.500A) Processing helix chain 'E' and resid 812 through 821 Processing helix chain 'E' and resid 842 through 873 removed outlier: 3.889A pdb=" N ARG E 861 " --> pdb=" O TRP E 857 " (cutoff:3.500A) Proline residue: E 864 - end of helix removed outlier: 3.905A pdb=" N LEU E 870 " --> pdb=" O LEU E 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER E 873 " --> pdb=" O VAL E 869 " (cutoff:3.500A) Processing helix chain 'E' and resid 880 through 906 Processing helix chain 'E' and resid 907 through 910 Processing helix chain 'E' and resid 914 through 944 removed outlier: 4.009A pdb=" N ALA E 918 " --> pdb=" O TRP E 914 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY E 926 " --> pdb=" O GLY E 922 " (cutoff:3.500A) Processing helix chain 'E' and resid 982 through 989 removed outlier: 3.983A pdb=" N PHE E 986 " --> pdb=" O PRO E 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL E 987 " --> pdb=" O ASN E 983 " (cutoff:3.500A) Processing helix chain 'E' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA E1025 " --> pdb=" O VAL E1021 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA E1026 " --> pdb=" O LEU E1022 " (cutoff:3.500A) Processing helix chain 'E' and resid 1060 through 1062 No H-bonds generated for 'chain 'E' and resid 1060 through 1062' Processing helix chain 'E' and resid 1063 through 1083 Processing helix chain 'D' and resid 287 through 337 Processing helix chain 'D' and resid 343 through 356 removed outlier: 4.134A pdb=" N ARG D 347 " --> pdb=" O LEU D 343 " (cutoff:3.500A) Processing helix chain 'D' and resid 358 through 362 removed outlier: 3.882A pdb=" N GLU D 361 " --> pdb=" O SER D 358 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 386 Processing helix chain 'D' and resid 388 through 398 Processing helix chain 'D' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP D 464 " --> pdb=" O GLN D 460 " (cutoff:3.500A) Processing helix chain 'D' and resid 475 through 491 Proline residue: D 480 - end of helix removed outlier: 4.282A pdb=" N LYS D 484 " --> pdb=" O PRO D 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP D 485 " --> pdb=" O GLN D 481 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS D 491 " --> pdb=" O PHE D 487 " (cutoff:3.500A) Processing helix chain 'D' and resid 506 through 536 Proline residue: D 512 - end of helix removed outlier: 4.106A pdb=" N TRP D 522 " --> pdb=" O GLY D 518 " (cutoff:3.500A) Processing helix chain 'D' and resid 550 through 575 Proline residue: D 562 - end of helix Processing helix chain 'D' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER D 587 " --> pdb=" O GLU D 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE D 594 " --> pdb=" O LYS D 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS D 602 " --> pdb=" O VAL D 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP D 603 " --> pdb=" O PHE D 599 " (cutoff:3.500A) Processing helix chain 'D' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL D 631 " --> pdb=" O ARG D 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG D 632 " --> pdb=" O ARG D 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE D 633 " --> pdb=" O GLN D 629 " (cutoff:3.500A) Proline residue: D 639 - end of helix Processing helix chain 'D' and resid 660 through 684 removed outlier: 4.378A pdb=" N ILE D 664 " --> pdb=" O GLY D 660 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE D 666 " --> pdb=" O ALA D 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU D 669 " --> pdb=" O PHE D 665 " (cutoff:3.500A) Proline residue: D 677 - end of helix Processing helix chain 'D' and resid 690 through 710 removed outlier: 4.118A pdb=" N VAL D 694 " --> pdb=" O THR D 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR D 695 " --> pdb=" O MET D 691 " (cutoff:3.500A) Proline residue: D 703 - end of helix removed outlier: 3.764A pdb=" N THR D 710 " --> pdb=" O LEU D 706 " (cutoff:3.500A) Processing helix chain 'D' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU D 719 " --> pdb=" O TYR D 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 716 through 719' Processing helix chain 'D' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG D 724 " --> pdb=" O ARG D 720 " (cutoff:3.500A) Processing helix chain 'D' and resid 788 through 811 removed outlier: 3.977A pdb=" N SER D 811 " --> pdb=" O TRP D 807 " (cutoff:3.500A) Processing helix chain 'D' and resid 812 through 821 Processing helix chain 'D' and resid 842 through 873 removed outlier: 3.889A pdb=" N ARG D 861 " --> pdb=" O TRP D 857 " (cutoff:3.500A) Proline residue: D 864 - end of helix removed outlier: 3.906A pdb=" N LEU D 870 " --> pdb=" O LEU D 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER D 873 " --> pdb=" O VAL D 869 " (cutoff:3.500A) Processing helix chain 'D' and resid 880 through 906 Processing helix chain 'D' and resid 907 through 910 Processing helix chain 'D' and resid 914 through 944 removed outlier: 4.009A pdb=" N ALA D 918 " --> pdb=" O TRP D 914 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY D 926 " --> pdb=" O GLY D 922 " (cutoff:3.500A) Processing helix chain 'D' and resid 982 through 989 removed outlier: 3.983A pdb=" N PHE D 986 " --> pdb=" O PRO D 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL D 987 " --> pdb=" O ASN D 983 " (cutoff:3.500A) Processing helix chain 'D' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA D1025 " --> pdb=" O VAL D1021 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA D1026 " --> pdb=" O LEU D1022 " (cutoff:3.500A) Processing helix chain 'D' and resid 1060 through 1062 No H-bonds generated for 'chain 'D' and resid 1060 through 1062' Processing helix chain 'D' and resid 1063 through 1083 Processing helix chain 'C' and resid 287 through 337 Processing helix chain 'C' and resid 343 through 356 removed outlier: 4.134A pdb=" N ARG C 347 " --> pdb=" O LEU C 343 " (cutoff:3.500A) Processing helix chain 'C' and resid 358 through 362 removed outlier: 3.882A pdb=" N GLU C 361 " --> pdb=" O SER C 358 " (cutoff:3.500A) Processing helix chain 'C' and resid 365 through 386 Processing helix chain 'C' and resid 388 through 398 Processing helix chain 'C' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP C 464 " --> pdb=" O GLN C 460 " (cutoff:3.500A) Processing helix chain 'C' and resid 475 through 491 Proline residue: C 480 - end of helix removed outlier: 4.282A pdb=" N LYS C 484 " --> pdb=" O PRO C 480 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP C 485 " --> pdb=" O GLN C 481 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS C 491 " --> pdb=" O PHE C 487 " (cutoff:3.500A) Processing helix chain 'C' and resid 506 through 536 Proline residue: C 512 - end of helix removed outlier: 4.106A pdb=" N TRP C 522 " --> pdb=" O GLY C 518 " (cutoff:3.500A) Processing helix chain 'C' and resid 550 through 575 Proline residue: C 562 - end of helix Processing helix chain 'C' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER C 587 " --> pdb=" O GLU C 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE C 594 " --> pdb=" O LYS C 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS C 602 " --> pdb=" O VAL C 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP C 603 " --> pdb=" O PHE C 599 " (cutoff:3.500A) Processing helix chain 'C' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL C 631 " --> pdb=" O ARG C 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG C 632 " --> pdb=" O ARG C 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE C 633 " --> pdb=" O GLN C 629 " (cutoff:3.500A) Proline residue: C 639 - end of helix Processing helix chain 'C' and resid 660 through 684 removed outlier: 4.378A pdb=" N ILE C 664 " --> pdb=" O GLY C 660 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHE C 666 " --> pdb=" O ALA C 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU C 669 " --> pdb=" O PHE C 665 " (cutoff:3.500A) Proline residue: C 677 - end of helix Processing helix chain 'C' and resid 690 through 710 removed outlier: 4.118A pdb=" N VAL C 694 " --> pdb=" O THR C 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR C 695 " --> pdb=" O MET C 691 " (cutoff:3.500A) Proline residue: C 703 - end of helix removed outlier: 3.764A pdb=" N THR C 710 " --> pdb=" O LEU C 706 " (cutoff:3.500A) Processing helix chain 'C' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU C 719 " --> pdb=" O TYR C 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 716 through 719' Processing helix chain 'C' and resid 720 through 754 removed outlier: 4.139A pdb=" N ARG C 724 " --> pdb=" O ARG C 720 " (cutoff:3.500A) Processing helix chain 'C' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER C 811 " --> pdb=" O TRP C 807 " (cutoff:3.500A) Processing helix chain 'C' and resid 812 through 821 Processing helix chain 'C' and resid 842 through 873 removed outlier: 3.890A pdb=" N ARG C 861 " --> pdb=" O TRP C 857 " (cutoff:3.500A) Proline residue: C 864 - end of helix removed outlier: 3.906A pdb=" N LEU C 870 " --> pdb=" O LEU C 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER C 873 " --> pdb=" O VAL C 869 " (cutoff:3.500A) Processing helix chain 'C' and resid 880 through 906 Processing helix chain 'C' and resid 907 through 910 Processing helix chain 'C' and resid 914 through 944 removed outlier: 4.009A pdb=" N ALA C 918 " --> pdb=" O TRP C 914 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY C 926 " --> pdb=" O GLY C 922 " (cutoff:3.500A) Processing helix chain 'C' and resid 982 through 989 removed outlier: 3.984A pdb=" N PHE C 986 " --> pdb=" O PRO C 982 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL C 987 " --> pdb=" O ASN C 983 " (cutoff:3.500A) Processing helix chain 'C' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA C1025 " --> pdb=" O VAL C1021 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA C1026 " --> pdb=" O LEU C1022 " (cutoff:3.500A) Processing helix chain 'C' and resid 1060 through 1062 No H-bonds generated for 'chain 'C' and resid 1060 through 1062' Processing helix chain 'C' and resid 1063 through 1083 Processing helix chain 'B' and resid 287 through 337 Processing helix chain 'B' and resid 343 through 356 removed outlier: 4.135A pdb=" N ARG B 347 " --> pdb=" O LEU B 343 " (cutoff:3.500A) Processing helix chain 'B' and resid 358 through 362 removed outlier: 3.881A pdb=" N GLU B 361 " --> pdb=" O SER B 358 " (cutoff:3.500A) Processing helix chain 'B' and resid 365 through 386 Processing helix chain 'B' and resid 388 through 398 Processing helix chain 'B' and resid 405 through 464 removed outlier: 4.593A pdb=" N TRP B 464 " --> pdb=" O GLN B 460 " (cutoff:3.500A) Processing helix chain 'B' and resid 475 through 491 Proline residue: B 480 - end of helix removed outlier: 4.282A pdb=" N LYS B 484 " --> pdb=" O PRO B 480 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP B 485 " --> pdb=" O GLN B 481 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS B 491 " --> pdb=" O PHE B 487 " (cutoff:3.500A) Processing helix chain 'B' and resid 506 through 536 Proline residue: B 512 - end of helix removed outlier: 4.106A pdb=" N TRP B 522 " --> pdb=" O GLY B 518 " (cutoff:3.500A) Processing helix chain 'B' and resid 550 through 575 Proline residue: B 562 - end of helix Processing helix chain 'B' and resid 583 through 604 removed outlier: 3.622A pdb=" N SER B 587 " --> pdb=" O GLU B 583 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE B 594 " --> pdb=" O LYS B 590 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N CYS B 602 " --> pdb=" O VAL B 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP B 603 " --> pdb=" O PHE B 599 " (cutoff:3.500A) Processing helix chain 'B' and resid 623 through 645 removed outlier: 5.015A pdb=" N VAL B 631 " --> pdb=" O ARG B 627 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ARG B 632 " --> pdb=" O ARG B 628 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE B 633 " --> pdb=" O GLN B 629 " (cutoff:3.500A) Proline residue: B 639 - end of helix Processing helix chain 'B' and resid 660 through 684 removed outlier: 4.377A pdb=" N ILE B 664 " --> pdb=" O GLY B 660 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N PHE B 666 " --> pdb=" O ALA B 662 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU B 669 " --> pdb=" O PHE B 665 " (cutoff:3.500A) Proline residue: B 677 - end of helix Processing helix chain 'B' and resid 690 through 710 removed outlier: 4.117A pdb=" N VAL B 694 " --> pdb=" O THR B 690 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR B 695 " --> pdb=" O MET B 691 " (cutoff:3.500A) Proline residue: B 703 - end of helix removed outlier: 3.763A pdb=" N THR B 710 " --> pdb=" O LEU B 706 " (cutoff:3.500A) Processing helix chain 'B' and resid 716 through 719 removed outlier: 4.278A pdb=" N LEU B 719 " --> pdb=" O TYR B 716 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 716 through 719' Processing helix chain 'B' and resid 720 through 754 removed outlier: 4.138A pdb=" N ARG B 724 " --> pdb=" O ARG B 720 " (cutoff:3.500A) Processing helix chain 'B' and resid 788 through 811 removed outlier: 3.976A pdb=" N SER B 811 " --> pdb=" O TRP B 807 " (cutoff:3.500A) Processing helix chain 'B' and resid 812 through 821 Processing helix chain 'B' and resid 842 through 873 removed outlier: 3.890A pdb=" N ARG B 861 " --> pdb=" O TRP B 857 " (cutoff:3.500A) Proline residue: B 864 - end of helix removed outlier: 3.906A pdb=" N LEU B 870 " --> pdb=" O LEU B 866 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER B 873 " --> pdb=" O VAL B 869 " (cutoff:3.500A) Processing helix chain 'B' and resid 880 through 906 Processing helix chain 'B' and resid 907 through 910 Processing helix chain 'B' and resid 914 through 944 removed outlier: 4.008A pdb=" N ALA B 918 " --> pdb=" O TRP B 914 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY B 926 " --> pdb=" O GLY B 922 " (cutoff:3.500A) Processing helix chain 'B' and resid 982 through 989 removed outlier: 3.983A pdb=" N PHE B 986 " --> pdb=" O PRO B 982 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N VAL B 987 " --> pdb=" O ASN B 983 " (cutoff:3.500A) Processing helix chain 'B' and resid 1016 through 1028 removed outlier: 3.581A pdb=" N ALA B1025 " --> pdb=" O VAL B1021 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA B1026 " --> pdb=" O LEU B1022 " (cutoff:3.500A) Processing helix chain 'B' and resid 1060 through 1062 No H-bonds generated for 'chain 'B' and resid 1060 through 1062' Processing helix chain 'B' and resid 1063 through 1083 Processing sheet with id=AA1, first strand: chain 'A' and resid 827 through 832 Processing sheet with id=AA2, first strand: chain 'A' and resid 951 through 953 removed outlier: 6.463A pdb=" N THR A 970 " --> pdb=" O SER A 962 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU G 991 " --> pdb=" O ILE A 980 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR G 970 " --> pdb=" O SER G 962 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU F 991 " --> pdb=" O ILE G 980 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR F 970 " --> pdb=" O SER F 962 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU E 991 " --> pdb=" O ILE F 980 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR E 970 " --> pdb=" O SER E 962 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU D 991 " --> pdb=" O ILE E 980 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR D 970 " --> pdb=" O SER D 962 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU C 991 " --> pdb=" O ILE D 980 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N THR C 970 " --> pdb=" O SER C 962 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU B 991 " --> pdb=" O ILE C 980 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N THR B 970 " --> pdb=" O SER B 962 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU A 991 " --> pdb=" O ILE B 980 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1001 through 1009 removed outlier: 6.912A pdb=" N ASP A1051 " --> pdb=" O THR A1043 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1090 through 1096 removed outlier: 3.523A pdb=" N HIS G1094 " --> pdb=" O LEU A1091 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL A1093 " --> pdb=" O HIS G1094 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL G1093 " --> pdb=" O HIS F1094 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL F1093 " --> pdb=" O HIS E1094 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL E1093 " --> pdb=" O HIS D1094 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL D1093 " --> pdb=" O HIS C1094 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL C1093 " --> pdb=" O HIS B1094 " (cutoff:3.500A) removed outlier: 8.326A pdb=" N LEU B1091 " --> pdb=" O GLN A1090 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N GLU A1092 " --> pdb=" O LEU B1091 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL B1093 " --> pdb=" O GLU A1092 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N HIS A1094 " --> pdb=" O VAL B1093 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N LEU B1095 " --> pdb=" O HIS A1094 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N HIS A1096 " --> pdb=" O LEU B1095 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'G' and resid 827 through 832 Processing sheet with id=AA6, first strand: chain 'G' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP G1051 " --> pdb=" O THR G1043 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'F' and resid 827 through 832 Processing sheet with id=AA8, first strand: chain 'F' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP F1051 " --> pdb=" O THR F1043 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 827 through 832 Processing sheet with id=AB1, first strand: chain 'E' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP E1051 " --> pdb=" O THR E1043 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 827 through 832 Processing sheet with id=AB3, first strand: chain 'D' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP D1051 " --> pdb=" O THR D1043 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 827 through 832 Processing sheet with id=AB5, first strand: chain 'C' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP C1051 " --> pdb=" O THR C1043 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 827 through 832 Processing sheet with id=AB7, first strand: chain 'B' and resid 1001 through 1009 removed outlier: 6.911A pdb=" N ASP B1051 " --> pdb=" O THR B1043 " (cutoff:3.500A) 3005 hydrogen bonds defined for protein. 8847 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 11.39 Time building geometry restraints manager: 13.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 6237 1.33 - 1.45: 5715 1.45 - 1.57: 17112 1.57 - 1.68: 0 1.68 - 1.80: 35 Bond restraints: 29099 Sorted by residual: bond pdb=" CA ASP F1014 " pdb=" C ASP F1014 " ideal model delta sigma weight residual 1.527 1.498 0.029 1.35e-02 5.49e+03 4.52e+00 bond pdb=" CA ASP D1014 " pdb=" C ASP D1014 " ideal model delta sigma weight residual 1.525 1.499 0.026 1.32e-02 5.74e+03 3.86e+00 bond pdb=" CA ASP A1014 " pdb=" C ASP A1014 " ideal model delta sigma weight residual 1.527 1.500 0.026 1.35e-02 5.49e+03 3.79e+00 bond pdb=" CA ASP G1014 " pdb=" C ASP G1014 " ideal model delta sigma weight residual 1.527 1.501 0.026 1.35e-02 5.49e+03 3.64e+00 bond pdb=" C ASP B1014 " pdb=" O ASP B1014 " ideal model delta sigma weight residual 1.234 1.211 0.023 1.27e-02 6.20e+03 3.20e+00 ... (remaining 29094 not shown) Histogram of bond angle deviations from ideal: 100.76 - 107.42: 451 107.42 - 114.07: 17143 114.07 - 120.73: 13218 120.73 - 127.39: 9207 127.39 - 134.04: 112 Bond angle restraints: 40131 Sorted by residual: angle pdb=" N PHE C1045 " pdb=" CA PHE C1045 " pdb=" C PHE C1045 " ideal model delta sigma weight residual 108.41 100.93 7.48 1.61e+00 3.86e-01 2.16e+01 angle pdb=" N PHE G1045 " pdb=" CA PHE G1045 " pdb=" C PHE G1045 " ideal model delta sigma weight residual 108.41 100.97 7.44 1.61e+00 3.86e-01 2.14e+01 angle pdb=" N PHE E1045 " pdb=" CA PHE E1045 " pdb=" C PHE E1045 " ideal model delta sigma weight residual 108.41 100.99 7.42 1.61e+00 3.86e-01 2.12e+01 angle pdb=" N TYR G1011 " pdb=" CA TYR G1011 " pdb=" C TYR G1011 " ideal model delta sigma weight residual 111.28 116.26 -4.98 1.09e+00 8.42e-01 2.08e+01 angle pdb=" N TYR D1011 " pdb=" CA TYR D1011 " pdb=" C TYR D1011 " ideal model delta sigma weight residual 111.28 116.23 -4.95 1.09e+00 8.42e-01 2.06e+01 ... (remaining 40126 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 16131 17.93 - 35.85: 777 35.85 - 53.78: 193 53.78 - 71.71: 14 71.71 - 89.64: 14 Dihedral angle restraints: 17129 sinusoidal: 2625 harmonic: 14504 Sorted by residual: dihedral pdb=" CA GLU E1035 " pdb=" C GLU E1035 " pdb=" N PRO E1036 " pdb=" CA PRO E1036 " ideal model delta harmonic sigma weight residual 180.00 162.67 17.33 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA GLU A1035 " pdb=" C GLU A1035 " pdb=" N PRO A1036 " pdb=" CA PRO A1036 " ideal model delta harmonic sigma weight residual 180.00 162.67 17.33 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA GLU F1035 " pdb=" C GLU F1035 " pdb=" N PRO F1036 " pdb=" CA PRO F1036 " ideal model delta harmonic sigma weight residual 180.00 162.68 17.32 0 5.00e+00 4.00e-02 1.20e+01 ... (remaining 17126 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 4144 0.044 - 0.089: 964 0.089 - 0.133: 226 0.133 - 0.178: 14 0.178 - 0.222: 14 Chirality restraints: 5362 Sorted by residual: chirality pdb=" CB THR D 886 " pdb=" CA THR D 886 " pdb=" OG1 THR D 886 " pdb=" CG2 THR D 886 " both_signs ideal model delta sigma weight residual False 2.55 2.33 0.22 2.00e-01 2.50e+01 1.24e+00 chirality pdb=" CB THR B 886 " pdb=" CA THR B 886 " pdb=" OG1 THR B 886 " pdb=" CG2 THR B 886 " both_signs ideal model delta sigma weight residual False 2.55 2.33 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CB THR A 886 " pdb=" CA THR A 886 " pdb=" OG1 THR A 886 " pdb=" CG2 THR A 886 " both_signs ideal model delta sigma weight residual False 2.55 2.33 0.22 2.00e-01 2.50e+01 1.20e+00 ... (remaining 5359 not shown) Planarity restraints: 5432 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER C1013 " 0.010 2.00e-02 2.50e+03 2.02e-02 4.06e+00 pdb=" C SER C1013 " -0.035 2.00e-02 2.50e+03 pdb=" O SER C1013 " 0.013 2.00e-02 2.50e+03 pdb=" N ASP C1014 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU A 863 " -0.032 5.00e-02 4.00e+02 4.81e-02 3.69e+00 pdb=" N PRO A 864 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO A 864 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO A 864 " -0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B 863 " -0.032 5.00e-02 4.00e+02 4.80e-02 3.69e+00 pdb=" N PRO B 864 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO B 864 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO B 864 " -0.027 5.00e-02 4.00e+02 ... (remaining 5429 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 6917 2.79 - 3.32: 30781 3.32 - 3.84: 48169 3.84 - 4.37: 43924 4.37 - 4.90: 80605 Nonbonded interactions: 210396 Sorted by model distance: nonbonded pdb=" O SER B 956 " pdb=" OG SER B 956 " model vdw 2.260 2.440 nonbonded pdb=" O SER G 956 " pdb=" OG SER G 956 " model vdw 2.261 2.440 nonbonded pdb=" O SER D 956 " pdb=" OG SER D 956 " model vdw 2.261 2.440 nonbonded pdb=" O SER C 956 " pdb=" OG SER C 956 " model vdw 2.261 2.440 nonbonded pdb=" O SER E 956 " pdb=" OG SER E 956 " model vdw 2.261 2.440 ... (remaining 210391 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.880 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: 14.790 Check model and map are aligned: 0.420 Set scattering table: 0.250 Process input model: 80.700 Find NCS groups from input model: 2.220 Set up NCS constraints: 0.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 105.230 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7127 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 29099 Z= 0.195 Angle : 0.560 9.482 40131 Z= 0.344 Chirality : 0.041 0.222 5362 Planarity : 0.003 0.048 5432 Dihedral : 12.464 89.636 7581 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 0.00 % Allowed : 29.79 % Favored : 70.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.19 (0.13), residues: 4865 helix: 3.23 (0.08), residues: 3556 sheet: -0.34 (0.29), residues: 357 loop : -1.56 (0.21), residues: 952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 857 HIS 0.002 0.001 HIS C1052 PHE 0.006 0.001 PHE D1042 TYR 0.006 0.001 TYR F1011 ARG 0.005 0.001 ARG C 944 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 563 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 563 time to evaluate : 2.963 Fit side-chains REVERT: A 889 LEU cc_start: 0.8173 (mt) cc_final: 0.7884 (mt) REVERT: A 1076 ASP cc_start: 0.8351 (t0) cc_final: 0.8027 (t0) REVERT: G 892 ILE cc_start: 0.8580 (mm) cc_final: 0.8379 (mm) REVERT: G 893 ILE cc_start: 0.8820 (mm) cc_final: 0.8590 (mm) REVERT: G 984 LYS cc_start: 0.8822 (mtmt) cc_final: 0.8609 (mtmm) REVERT: G 1063 ASP cc_start: 0.7325 (t70) cc_final: 0.7089 (t0) REVERT: G 1080 ARG cc_start: 0.7885 (ptp-170) cc_final: 0.7682 (ptp-170) REVERT: F 1031 ARG cc_start: 0.7503 (mmm160) cc_final: 0.6889 (mmm160) REVERT: F 1063 ASP cc_start: 0.7285 (t70) cc_final: 0.6328 (t0) REVERT: F 1076 ASP cc_start: 0.8596 (t0) cc_final: 0.8334 (t0) REVERT: E 889 LEU cc_start: 0.8090 (mt) cc_final: 0.7742 (mt) REVERT: E 891 TYR cc_start: 0.8159 (m-80) cc_final: 0.7656 (m-80) REVERT: E 944 ARG cc_start: 0.8242 (mtp-110) cc_final: 0.8035 (mtp85) REVERT: E 995 SER cc_start: 0.7906 (t) cc_final: 0.7697 (p) REVERT: E 1076 ASP cc_start: 0.8451 (t0) cc_final: 0.8130 (t0) REVERT: D 889 LEU cc_start: 0.8081 (mt) cc_final: 0.7805 (mt) REVERT: C 888 ILE cc_start: 0.8051 (mm) cc_final: 0.7840 (mm) REVERT: C 889 LEU cc_start: 0.8135 (mt) cc_final: 0.7852 (mt) REVERT: C 892 ILE cc_start: 0.8597 (mm) cc_final: 0.8393 (mm) REVERT: C 1051 ASP cc_start: 0.7825 (t0) cc_final: 0.7620 (t0) REVERT: B 891 TYR cc_start: 0.8007 (m-80) cc_final: 0.7647 (m-80) REVERT: B 984 LYS cc_start: 0.8706 (mtmt) cc_final: 0.8330 (mtmm) REVERT: B 1053 GLU cc_start: 0.8214 (tt0) cc_final: 0.7922 (tt0) REVERT: B 1080 ARG cc_start: 0.8199 (ptp-170) cc_final: 0.7907 (ptp-170) outliers start: 0 outliers final: 0 residues processed: 563 average time/residue: 0.3881 time to fit residues: 347.2367 Evaluate side-chains 543 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 543 time to evaluate : 3.480 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 419 optimal weight: 1.9990 chunk 376 optimal weight: 20.0000 chunk 209 optimal weight: 1.9990 chunk 128 optimal weight: 0.9980 chunk 254 optimal weight: 20.0000 chunk 201 optimal weight: 2.9990 chunk 389 optimal weight: 20.0000 chunk 150 optimal weight: 1.9990 chunk 236 optimal weight: 20.0000 chunk 289 optimal weight: 8.9990 chunk 451 optimal weight: 7.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1096 HIS G1096 HIS F1052 HIS F1082 ASN F1096 HIS E1096 HIS D1096 HIS C1096 HIS B1082 ASN B1096 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7218 moved from start: 0.1351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 29099 Z= 0.403 Angle : 0.530 8.323 40131 Z= 0.301 Chirality : 0.041 0.166 5362 Planarity : 0.004 0.053 5432 Dihedral : 4.043 25.618 5068 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 6.74 % Allowed : 27.19 % Favored : 66.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.00 (0.12), residues: 4865 helix: 3.09 (0.08), residues: 3563 sheet: -0.36 (0.29), residues: 350 loop : -1.70 (0.20), residues: 952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 994 HIS 0.009 0.002 HIS C1096 PHE 0.028 0.002 PHE D1045 TYR 0.014 0.002 TYR A1011 ARG 0.008 0.001 ARG E1031 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 624 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 541 time to evaluate : 3.154 Fit side-chains REVERT: A 889 LEU cc_start: 0.8150 (mt) cc_final: 0.7799 (mt) REVERT: A 942 PHE cc_start: 0.7536 (m-10) cc_final: 0.7244 (m-80) REVERT: A 944 ARG cc_start: 0.8153 (mtp85) cc_final: 0.7913 (mtp-110) REVERT: A 995 SER cc_start: 0.7911 (t) cc_final: 0.7707 (p) REVERT: A 1063 ASP cc_start: 0.7173 (t0) cc_final: 0.6903 (t0) REVERT: G 892 ILE cc_start: 0.8598 (mm) cc_final: 0.8383 (mm) REVERT: G 925 PHE cc_start: 0.7567 (t80) cc_final: 0.7352 (t80) REVERT: F 891 TYR cc_start: 0.8242 (m-80) cc_final: 0.7933 (m-80) REVERT: F 1063 ASP cc_start: 0.6924 (t70) cc_final: 0.6648 (t70) REVERT: F 1076 ASP cc_start: 0.8551 (t0) cc_final: 0.8291 (t0) REVERT: F 1079 CYS cc_start: 0.8121 (t) cc_final: 0.7915 (m) REVERT: F 1093 VAL cc_start: 0.8913 (OUTLIER) cc_final: 0.8711 (m) REVERT: E 889 LEU cc_start: 0.8216 (mt) cc_final: 0.7896 (mt) REVERT: E 891 TYR cc_start: 0.8225 (m-80) cc_final: 0.7709 (m-80) REVERT: E 1076 ASP cc_start: 0.8425 (t0) cc_final: 0.8212 (t0) REVERT: E 1089 ASN cc_start: 0.9214 (OUTLIER) cc_final: 0.8968 (p0) REVERT: D 889 LEU cc_start: 0.8149 (mt) cc_final: 0.7857 (mt) REVERT: D 966 ILE cc_start: 0.8286 (mt) cc_final: 0.8068 (mt) REVERT: D 984 LYS cc_start: 0.8854 (mtmt) cc_final: 0.8650 (mtmm) REVERT: D 1063 ASP cc_start: 0.6880 (t70) cc_final: 0.6340 (t70) REVERT: D 1077 GLN cc_start: 0.8351 (tp-100) cc_final: 0.7995 (tp40) REVERT: C 889 LEU cc_start: 0.8199 (mt) cc_final: 0.7944 (mt) REVERT: C 892 ILE cc_start: 0.8627 (mm) cc_final: 0.8379 (mm) REVERT: C 1063 ASP cc_start: 0.7201 (t0) cc_final: 0.6883 (t0) REVERT: B 891 TYR cc_start: 0.8182 (m-80) cc_final: 0.7899 (m-80) REVERT: B 927 LEU cc_start: 0.7464 (OUTLIER) cc_final: 0.7259 (mp) REVERT: B 944 ARG cc_start: 0.8256 (mtp85) cc_final: 0.7909 (mtp-110) REVERT: B 965 ARG cc_start: 0.8111 (mtt90) cc_final: 0.7890 (mtt90) REVERT: B 995 SER cc_start: 0.8188 (t) cc_final: 0.7954 (p) REVERT: B 1053 GLU cc_start: 0.8303 (tt0) cc_final: 0.7991 (tt0) REVERT: B 1063 ASP cc_start: 0.7106 (t0) cc_final: 0.6776 (t0) outliers start: 83 outliers final: 59 residues processed: 594 average time/residue: 0.3675 time to fit residues: 348.8070 Evaluate side-chains 595 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 533 time to evaluate : 2.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain A residue 1091 LEU Chi-restraints excluded: chain A residue 1096 HIS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 888 ILE Chi-restraints excluded: chain F residue 902 PHE Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1084 ILE Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1093 VAL Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 896 VAL Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1000 THR Chi-restraints excluded: chain E residue 1056 LEU Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1089 ASN Chi-restraints excluded: chain E residue 1096 HIS Chi-restraints excluded: chain D residue 888 ILE Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain C residue 970 THR Chi-restraints excluded: chain C residue 1000 THR Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain C residue 1096 HIS Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 927 LEU Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 970 THR Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 250 optimal weight: 4.9990 chunk 140 optimal weight: 2.9990 chunk 375 optimal weight: 10.0000 chunk 307 optimal weight: 30.0000 chunk 124 optimal weight: 0.6980 chunk 452 optimal weight: 9.9990 chunk 488 optimal weight: 2.9990 chunk 402 optimal weight: 2.9990 chunk 448 optimal weight: 5.9990 chunk 154 optimal weight: 30.0000 chunk 362 optimal weight: 8.9990 overall best weight: 2.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1096 HIS G1096 HIS F 993 ASN F1082 ASN F1096 HIS E1052 HIS E1096 HIS D1096 HIS C1052 HIS C1085 ASN C1096 HIS B1096 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7267 moved from start: 0.1895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.076 29099 Z= 0.578 Angle : 0.615 10.850 40131 Z= 0.352 Chirality : 0.044 0.199 5362 Planarity : 0.004 0.053 5432 Dihedral : 4.403 24.525 5068 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 8.52 % Allowed : 27.60 % Favored : 63.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.42 (0.12), residues: 4865 helix: 2.66 (0.09), residues: 3549 sheet: -0.21 (0.30), residues: 329 loop : -1.91 (0.19), residues: 987 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP D 994 HIS 0.010 0.003 HIS E1096 PHE 0.037 0.002 PHE D1045 TYR 0.012 0.002 TYR B1011 ARG 0.010 0.001 ARG G1031 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 643 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 538 time to evaluate : 3.089 Fit side-chains REVERT: A 889 LEU cc_start: 0.8206 (mt) cc_final: 0.7839 (mt) REVERT: A 942 PHE cc_start: 0.7635 (m-10) cc_final: 0.7380 (m-80) REVERT: A 995 SER cc_start: 0.7947 (OUTLIER) cc_final: 0.7740 (p) REVERT: A 1063 ASP cc_start: 0.7248 (t0) cc_final: 0.6912 (t0) REVERT: G 888 ILE cc_start: 0.8219 (mm) cc_final: 0.8011 (mm) REVERT: G 892 ILE cc_start: 0.8628 (mm) cc_final: 0.8427 (mm) REVERT: G 925 PHE cc_start: 0.7721 (t80) cc_final: 0.7435 (t80) REVERT: G 1063 ASP cc_start: 0.7023 (t0) cc_final: 0.6796 (t0) REVERT: F 889 LEU cc_start: 0.8233 (mt) cc_final: 0.7978 (mt) REVERT: F 1063 ASP cc_start: 0.7025 (t70) cc_final: 0.6695 (t70) REVERT: F 1076 ASP cc_start: 0.8492 (t0) cc_final: 0.8228 (t0) REVERT: E 889 LEU cc_start: 0.8306 (mt) cc_final: 0.7988 (mt) REVERT: E 891 TYR cc_start: 0.8275 (m-80) cc_final: 0.7617 (m-80) REVERT: E 1063 ASP cc_start: 0.7304 (t0) cc_final: 0.6996 (t0) REVERT: E 1089 ASN cc_start: 0.9216 (OUTLIER) cc_final: 0.8945 (p0) REVERT: D 889 LEU cc_start: 0.8241 (mt) cc_final: 0.7982 (mt) REVERT: D 1063 ASP cc_start: 0.7055 (t70) cc_final: 0.6469 (t0) REVERT: D 1077 GLN cc_start: 0.8362 (tp-100) cc_final: 0.8007 (tp40) REVERT: D 1079 CYS cc_start: 0.8296 (t) cc_final: 0.7966 (t) REVERT: C 888 ILE cc_start: 0.8226 (mm) cc_final: 0.8018 (mm) REVERT: C 889 LEU cc_start: 0.8268 (mt) cc_final: 0.7968 (mt) REVERT: C 892 ILE cc_start: 0.8659 (mm) cc_final: 0.8416 (mm) REVERT: C 944 ARG cc_start: 0.8218 (mtp85) cc_final: 0.7918 (mtp-110) REVERT: C 1022 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8225 (mp) REVERT: C 1063 ASP cc_start: 0.7332 (t0) cc_final: 0.6947 (t0) REVERT: C 1088 PHE cc_start: 0.8975 (OUTLIER) cc_final: 0.8761 (m-80) REVERT: B 891 TYR cc_start: 0.8309 (m-80) cc_final: 0.8060 (m-80) REVERT: B 927 LEU cc_start: 0.7468 (OUTLIER) cc_final: 0.7185 (mp) REVERT: B 930 ILE cc_start: 0.7537 (OUTLIER) cc_final: 0.7114 (tt) REVERT: B 944 ARG cc_start: 0.8230 (mtp85) cc_final: 0.7871 (mtp-110) REVERT: B 995 SER cc_start: 0.8194 (t) cc_final: 0.7940 (p) REVERT: B 1053 GLU cc_start: 0.8315 (tt0) cc_final: 0.8036 (tt0) outliers start: 105 outliers final: 70 residues processed: 613 average time/residue: 0.3641 time to fit residues: 358.4713 Evaluate side-chains 608 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 532 time to evaluate : 3.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 887 THR Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 995 SER Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1065 SER Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain A residue 1091 LEU Chi-restraints excluded: chain A residue 1096 HIS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 902 PHE Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 960 THR Chi-restraints excluded: chain G residue 964 ILE Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1000 THR Chi-restraints excluded: chain F residue 927 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 993 ASN Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1084 ILE Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1000 THR Chi-restraints excluded: chain E residue 1042 PHE Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1089 ASN Chi-restraints excluded: chain E residue 1091 LEU Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 927 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain C residue 970 THR Chi-restraints excluded: chain C residue 1000 THR Chi-restraints excluded: chain C residue 1022 LEU Chi-restraints excluded: chain C residue 1023 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1088 PHE Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 902 PHE Chi-restraints excluded: chain B residue 927 LEU Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1089 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 446 optimal weight: 20.0000 chunk 339 optimal weight: 0.8980 chunk 234 optimal weight: 9.9990 chunk 50 optimal weight: 0.8980 chunk 215 optimal weight: 5.9990 chunk 303 optimal weight: 20.0000 chunk 453 optimal weight: 0.8980 chunk 480 optimal weight: 1.9990 chunk 237 optimal weight: 20.0000 chunk 430 optimal weight: 8.9990 chunk 129 optimal weight: 1.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1096 HIS F1082 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7208 moved from start: 0.1874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 29099 Z= 0.283 Angle : 0.487 8.854 40131 Z= 0.272 Chirality : 0.040 0.165 5362 Planarity : 0.004 0.046 5432 Dihedral : 4.041 24.311 5068 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 6.82 % Allowed : 29.14 % Favored : 64.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.94 (0.12), residues: 4865 helix: 3.05 (0.08), residues: 3563 sheet: -0.10 (0.30), residues: 329 loop : -1.79 (0.19), residues: 973 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 994 HIS 0.009 0.002 HIS B1094 PHE 0.022 0.001 PHE D1045 TYR 0.008 0.001 TYR C 891 ARG 0.009 0.001 ARG E1031 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 621 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 537 time to evaluate : 3.456 Fit side-chains REVERT: A 889 LEU cc_start: 0.8149 (mt) cc_final: 0.7805 (mt) REVERT: A 942 PHE cc_start: 0.7582 (m-10) cc_final: 0.7241 (m-80) REVERT: A 1063 ASP cc_start: 0.7124 (t0) cc_final: 0.6785 (t0) REVERT: A 1070 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7786 (mm-30) REVERT: G 888 ILE cc_start: 0.8203 (mm) cc_final: 0.7995 (mm) REVERT: G 925 PHE cc_start: 0.7711 (t80) cc_final: 0.7429 (t80) REVERT: G 1006 ARG cc_start: 0.8512 (mmt90) cc_final: 0.8261 (mpt180) REVERT: G 1079 CYS cc_start: 0.7916 (t) cc_final: 0.7655 (m) REVERT: F 889 LEU cc_start: 0.8248 (mt) cc_final: 0.7960 (mt) REVERT: F 1011 TYR cc_start: 0.8094 (OUTLIER) cc_final: 0.7290 (m-10) REVERT: F 1063 ASP cc_start: 0.6833 (t70) cc_final: 0.6494 (t70) REVERT: F 1076 ASP cc_start: 0.8485 (t0) cc_final: 0.8174 (t0) REVERT: E 889 LEU cc_start: 0.8247 (mt) cc_final: 0.7931 (mt) REVERT: E 891 TYR cc_start: 0.8233 (m-80) cc_final: 0.7669 (m-80) REVERT: E 1031 ARG cc_start: 0.7532 (mmm160) cc_final: 0.7273 (mmm-85) REVERT: E 1063 ASP cc_start: 0.7266 (t0) cc_final: 0.6915 (t0) REVERT: D 889 LEU cc_start: 0.8195 (mt) cc_final: 0.7938 (mt) REVERT: D 984 LYS cc_start: 0.8828 (mtmt) cc_final: 0.8560 (mtmm) REVERT: D 1063 ASP cc_start: 0.6940 (t70) cc_final: 0.6367 (t70) REVERT: D 1077 GLN cc_start: 0.8374 (tp-100) cc_final: 0.8016 (tp40) REVERT: D 1079 CYS cc_start: 0.8209 (t) cc_final: 0.7903 (t) REVERT: C 888 ILE cc_start: 0.8196 (mm) cc_final: 0.7975 (mm) REVERT: C 889 LEU cc_start: 0.8235 (mt) cc_final: 0.7949 (mt) REVERT: C 892 ILE cc_start: 0.8628 (mm) cc_final: 0.8389 (mm) REVERT: C 919 LEU cc_start: 0.8313 (OUTLIER) cc_final: 0.8099 (mt) REVERT: C 944 ARG cc_start: 0.8068 (mtp85) cc_final: 0.7815 (mtp-110) REVERT: C 1063 ASP cc_start: 0.7238 (t0) cc_final: 0.6845 (t0) REVERT: B 891 TYR cc_start: 0.8231 (m-80) cc_final: 0.7947 (m-80) REVERT: B 944 ARG cc_start: 0.8145 (mtp85) cc_final: 0.7846 (mtp-110) REVERT: B 995 SER cc_start: 0.8184 (t) cc_final: 0.7945 (p) REVERT: B 1031 ARG cc_start: 0.7427 (mmm-85) cc_final: 0.7055 (mmm160) REVERT: B 1053 GLU cc_start: 0.8293 (tt0) cc_final: 0.8007 (tt0) REVERT: B 1063 ASP cc_start: 0.7036 (t0) cc_final: 0.6238 (t0) outliers start: 84 outliers final: 57 residues processed: 590 average time/residue: 0.3884 time to fit residues: 368.9849 Evaluate side-chains 591 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 532 time to evaluate : 3.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain A residue 1096 HIS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 902 PHE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain F residue 902 PHE Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1007 LEU Chi-restraints excluded: chain F residue 1011 TYR Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1084 ILE Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 953 THR Chi-restraints excluded: chain E residue 1009 VAL Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1091 LEU Chi-restraints excluded: chain E residue 1096 HIS Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 1048 SER Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 919 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 970 THR Chi-restraints excluded: chain C residue 1007 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain C residue 1096 HIS Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 902 PHE Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 970 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 400 optimal weight: 10.0000 chunk 272 optimal weight: 0.9980 chunk 6 optimal weight: 7.9990 chunk 357 optimal weight: 5.9990 chunk 198 optimal weight: 0.8980 chunk 409 optimal weight: 0.9990 chunk 332 optimal weight: 4.9990 chunk 0 optimal weight: 30.0000 chunk 245 optimal weight: 5.9990 chunk 431 optimal weight: 0.9980 chunk 121 optimal weight: 2.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1096 HIS F 993 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7207 moved from start: 0.1978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 29099 Z= 0.295 Angle : 0.482 8.468 40131 Z= 0.271 Chirality : 0.040 0.173 5362 Planarity : 0.003 0.047 5432 Dihedral : 3.972 24.137 5068 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Rotamer: Outliers : 8.12 % Allowed : 29.38 % Favored : 62.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.12 (0.12), residues: 4865 helix: 3.18 (0.08), residues: 3556 sheet: -0.08 (0.30), residues: 329 loop : -1.72 (0.19), residues: 980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 994 HIS 0.013 0.002 HIS A1096 PHE 0.022 0.001 PHE D1045 TYR 0.010 0.001 TYR C 891 ARG 0.009 0.001 ARG G1031 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 640 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 540 time to evaluate : 3.181 Fit side-chains revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8161 (mt) cc_final: 0.7810 (mt) REVERT: A 942 PHE cc_start: 0.7581 (m-10) cc_final: 0.7257 (m-80) REVERT: A 944 ARG cc_start: 0.8108 (mtp85) cc_final: 0.7877 (mtp180) REVERT: A 1063 ASP cc_start: 0.7103 (t0) cc_final: 0.6745 (t0) REVERT: A 1070 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7778 (mm-30) REVERT: G 925 PHE cc_start: 0.7718 (t80) cc_final: 0.7444 (t80) REVERT: G 1079 CYS cc_start: 0.7958 (t) cc_final: 0.7729 (m) REVERT: F 889 LEU cc_start: 0.8171 (mt) cc_final: 0.7890 (mt) REVERT: F 1063 ASP cc_start: 0.6771 (t70) cc_final: 0.6382 (t70) REVERT: F 1076 ASP cc_start: 0.8488 (t0) cc_final: 0.8166 (t0) REVERT: F 1082 ASN cc_start: 0.8351 (m110) cc_final: 0.8102 (m110) REVERT: E 889 LEU cc_start: 0.8275 (mt) cc_final: 0.7961 (mt) REVERT: E 1031 ARG cc_start: 0.7502 (mmm160) cc_final: 0.7298 (mmm-85) REVERT: E 1063 ASP cc_start: 0.7245 (t0) cc_final: 0.6920 (t0) REVERT: E 1093 VAL cc_start: 0.8958 (OUTLIER) cc_final: 0.8742 (m) REVERT: D 889 LEU cc_start: 0.8159 (mt) cc_final: 0.7903 (mt) REVERT: D 984 LYS cc_start: 0.8834 (mtmt) cc_final: 0.8557 (mtmm) REVERT: D 1077 GLN cc_start: 0.8385 (tp-100) cc_final: 0.8026 (tp40) REVERT: D 1079 CYS cc_start: 0.8269 (t) cc_final: 0.7983 (t) REVERT: C 888 ILE cc_start: 0.8208 (mm) cc_final: 0.7990 (mm) REVERT: C 889 LEU cc_start: 0.8225 (mt) cc_final: 0.7942 (mt) REVERT: C 892 ILE cc_start: 0.8627 (mm) cc_final: 0.8388 (mm) REVERT: C 944 ARG cc_start: 0.8023 (mtp85) cc_final: 0.7632 (mtm180) REVERT: C 1063 ASP cc_start: 0.7244 (t0) cc_final: 0.6827 (t0) REVERT: B 891 TYR cc_start: 0.8251 (m-80) cc_final: 0.7965 (m-80) REVERT: B 944 ARG cc_start: 0.8142 (mtp85) cc_final: 0.7829 (mtp-110) REVERT: B 995 SER cc_start: 0.8170 (t) cc_final: 0.7911 (p) REVERT: B 1031 ARG cc_start: 0.7383 (mmm-85) cc_final: 0.6938 (mmm160) REVERT: B 1053 GLU cc_start: 0.8284 (tt0) cc_final: 0.7992 (tt0) REVERT: B 1063 ASP cc_start: 0.7078 (t0) cc_final: 0.6231 (t0) outliers start: 100 outliers final: 78 residues processed: 606 average time/residue: 0.3770 time to fit residues: 367.3328 Evaluate side-chains 611 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 532 time to evaluate : 3.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 972 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1020 LYS Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain A residue 1096 HIS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 902 PHE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 964 ILE Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 902 PHE Chi-restraints excluded: chain F residue 927 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 993 ASN Chi-restraints excluded: chain F residue 995 SER Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1007 LEU Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1084 ILE Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 964 ILE Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1009 VAL Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1091 LEU Chi-restraints excluded: chain E residue 1093 VAL Chi-restraints excluded: chain E residue 1096 HIS Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1048 SER Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 927 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 1007 LEU Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1023 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain C residue 1096 HIS Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 902 PHE Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 964 ILE Chi-restraints excluded: chain B residue 970 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 161 optimal weight: 20.0000 chunk 432 optimal weight: 8.9990 chunk 94 optimal weight: 30.0000 chunk 282 optimal weight: 0.5980 chunk 118 optimal weight: 2.9990 chunk 480 optimal weight: 0.8980 chunk 399 optimal weight: 20.0000 chunk 222 optimal weight: 10.0000 chunk 39 optimal weight: 50.0000 chunk 159 optimal weight: 7.9990 chunk 252 optimal weight: 30.0000 overall best weight: 4.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1096 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7330 moved from start: 0.2785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.012 0.109 29099 Z= 0.845 Angle : 0.765 12.770 40131 Z= 0.445 Chirality : 0.050 0.238 5362 Planarity : 0.006 0.066 5432 Dihedral : 5.100 24.292 5068 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 10.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.91 % Favored : 95.09 % Rotamer: Outliers : 9.90 % Allowed : 28.81 % Favored : 61.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.12), residues: 4865 helix: 1.82 (0.09), residues: 3500 sheet: -0.41 (0.29), residues: 315 loop : -2.06 (0.18), residues: 1050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP E 994 HIS 0.016 0.004 HIS C1096 PHE 0.052 0.004 PHE D1045 TYR 0.018 0.003 TYR D 891 ARG 0.011 0.001 ARG D 990 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 654 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 532 time to evaluate : 3.348 Fit side-chains revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8300 (mt) cc_final: 0.8051 (mt) REVERT: A 942 PHE cc_start: 0.7623 (m-10) cc_final: 0.7300 (m-80) REVERT: A 1063 ASP cc_start: 0.7393 (t0) cc_final: 0.6967 (t0) REVERT: G 893 ILE cc_start: 0.8771 (mm) cc_final: 0.8503 (mm) REVERT: F 889 LEU cc_start: 0.8324 (mt) cc_final: 0.8076 (mt) REVERT: F 1011 TYR cc_start: 0.8250 (OUTLIER) cc_final: 0.7245 (m-10) REVERT: F 1063 ASP cc_start: 0.7229 (t70) cc_final: 0.6780 (t70) REVERT: F 1082 ASN cc_start: 0.8553 (m110) cc_final: 0.8225 (m110) REVERT: E 889 LEU cc_start: 0.8377 (mt) cc_final: 0.8046 (mt) REVERT: E 964 ILE cc_start: 0.9071 (OUTLIER) cc_final: 0.8781 (mm) REVERT: E 1063 ASP cc_start: 0.7593 (t0) cc_final: 0.7205 (t0) REVERT: D 889 LEU cc_start: 0.8324 (mt) cc_final: 0.8073 (mt) REVERT: D 1077 GLN cc_start: 0.8404 (tp-100) cc_final: 0.8036 (tp40) REVERT: C 889 LEU cc_start: 0.8313 (mt) cc_final: 0.8019 (mt) REVERT: C 892 ILE cc_start: 0.8671 (mm) cc_final: 0.8438 (mm) REVERT: C 1011 TYR cc_start: 0.8348 (OUTLIER) cc_final: 0.7400 (m-80) REVERT: C 1022 LEU cc_start: 0.8511 (OUTLIER) cc_final: 0.8247 (mp) REVERT: C 1063 ASP cc_start: 0.7457 (t0) cc_final: 0.6977 (t0) REVERT: B 891 TYR cc_start: 0.8365 (m-80) cc_final: 0.8098 (m-80) REVERT: B 930 ILE cc_start: 0.7638 (OUTLIER) cc_final: 0.7301 (tt) REVERT: B 1031 ARG cc_start: 0.7577 (mmm-85) cc_final: 0.6927 (mmm160) REVERT: B 1053 GLU cc_start: 0.8351 (tt0) cc_final: 0.8116 (tt0) REVERT: B 1063 ASP cc_start: 0.7326 (t0) cc_final: 0.6601 (t0) outliers start: 122 outliers final: 87 residues processed: 618 average time/residue: 0.3713 time to fit residues: 363.7862 Evaluate side-chains 621 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 529 time to evaluate : 3.084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 870 LEU Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 972 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1020 LYS Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1034 HIS Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1065 SER Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 964 ILE Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1034 HIS Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 960 THR Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1011 TYR Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1077 GLN Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 930 ILE Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 953 THR Chi-restraints excluded: chain E residue 960 THR Chi-restraints excluded: chain E residue 964 ILE Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1042 PHE Chi-restraints excluded: chain E residue 1071 LEU Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1084 ILE Chi-restraints excluded: chain D residue 902 PHE Chi-restraints excluded: chain D residue 912 LEU Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 939 ILE Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1042 PHE Chi-restraints excluded: chain D residue 1048 SER Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 947 ARG Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain C residue 1000 THR Chi-restraints excluded: chain C residue 1011 TYR Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1022 LEU Chi-restraints excluded: chain C residue 1023 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1079 CYS Chi-restraints excluded: chain C residue 1089 ASN Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 964 ILE Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1056 LEU Chi-restraints excluded: chain B residue 1067 THR Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 463 optimal weight: 6.9990 chunk 54 optimal weight: 1.9990 chunk 273 optimal weight: 1.9990 chunk 351 optimal weight: 0.7980 chunk 272 optimal weight: 0.9980 chunk 404 optimal weight: 0.9980 chunk 268 optimal weight: 0.9980 chunk 479 optimal weight: 1.9990 chunk 299 optimal weight: 9.9990 chunk 292 optimal weight: 4.9990 chunk 221 optimal weight: 9.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F1082 ASN B 890 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7214 moved from start: 0.2514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 29099 Z= 0.267 Angle : 0.503 9.003 40131 Z= 0.279 Chirality : 0.040 0.164 5362 Planarity : 0.004 0.050 5432 Dihedral : 4.233 23.843 5068 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 7.63 % Allowed : 31.17 % Favored : 61.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.54 (0.12), residues: 4865 helix: 2.79 (0.09), residues: 3535 sheet: 0.05 (0.34), residues: 259 loop : -1.95 (0.18), residues: 1071 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 994 HIS 0.005 0.002 HIS D1094 PHE 0.025 0.001 PHE F 931 TYR 0.008 0.001 TYR F 891 ARG 0.013 0.001 ARG G1031 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 623 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 529 time to evaluate : 3.128 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8148 (mt) cc_final: 0.7794 (mt) REVERT: A 942 PHE cc_start: 0.7603 (m-10) cc_final: 0.7319 (m-80) REVERT: A 944 ARG cc_start: 0.8043 (mtp85) cc_final: 0.7803 (mtp-110) REVERT: A 1063 ASP cc_start: 0.7187 (t0) cc_final: 0.6771 (t0) REVERT: A 1070 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7843 (mm-30) REVERT: G 1006 ARG cc_start: 0.8511 (mmt90) cc_final: 0.8239 (mpt180) REVERT: F 889 LEU cc_start: 0.8187 (mt) cc_final: 0.7748 (mt) REVERT: F 893 ILE cc_start: 0.8819 (mm) cc_final: 0.8521 (mm) REVERT: F 1063 ASP cc_start: 0.6803 (t70) cc_final: 0.6380 (t70) REVERT: E 889 LEU cc_start: 0.8319 (mt) cc_final: 0.7942 (mt) REVERT: E 891 TYR cc_start: 0.8281 (m-80) cc_final: 0.7683 (m-80) REVERT: E 947 ARG cc_start: 0.8297 (OUTLIER) cc_final: 0.7906 (mtm180) REVERT: E 1031 ARG cc_start: 0.7594 (mmm160) cc_final: 0.7295 (mmm-85) REVERT: E 1063 ASP cc_start: 0.7363 (t0) cc_final: 0.6957 (t0) REVERT: D 889 LEU cc_start: 0.8244 (mt) cc_final: 0.7966 (mt) REVERT: D 984 LYS cc_start: 0.8837 (mtmt) cc_final: 0.8556 (mtmm) REVERT: D 1077 GLN cc_start: 0.8406 (tp-100) cc_final: 0.8050 (tp40) REVERT: D 1079 CYS cc_start: 0.8288 (t) cc_final: 0.7923 (t) REVERT: C 888 ILE cc_start: 0.8272 (mm) cc_final: 0.8038 (mm) REVERT: C 889 LEU cc_start: 0.8244 (mt) cc_final: 0.7945 (mt) REVERT: C 892 ILE cc_start: 0.8643 (mm) cc_final: 0.8400 (mm) REVERT: C 944 ARG cc_start: 0.7980 (mtp85) cc_final: 0.7589 (mtm180) REVERT: C 1063 ASP cc_start: 0.7226 (t0) cc_final: 0.6770 (t0) REVERT: B 891 TYR cc_start: 0.8237 (m-80) cc_final: 0.7915 (m-80) REVERT: B 944 ARG cc_start: 0.8058 (mtp85) cc_final: 0.7718 (mtp-110) REVERT: B 995 SER cc_start: 0.8275 (t) cc_final: 0.7870 (p) REVERT: B 1031 ARG cc_start: 0.7356 (mmm-85) cc_final: 0.6829 (mmm160) REVERT: B 1053 GLU cc_start: 0.8356 (tt0) cc_final: 0.8108 (tt0) REVERT: B 1063 ASP cc_start: 0.7121 (t0) cc_final: 0.6060 (t0) outliers start: 94 outliers final: 77 residues processed: 593 average time/residue: 0.3731 time to fit residues: 351.2690 Evaluate side-chains 602 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 524 time to evaluate : 3.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 972 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1020 LYS Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 902 PHE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 964 ILE Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 892 ILE Chi-restraints excluded: chain F residue 894 ILE Chi-restraints excluded: chain F residue 912 LEU Chi-restraints excluded: chain F residue 927 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 894 ILE Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 947 ARG Chi-restraints excluded: chain E residue 960 THR Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1049 THR Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1091 LEU Chi-restraints excluded: chain E residue 1096 HIS Chi-restraints excluded: chain D residue 894 ILE Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1023 LEU Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1048 SER Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 947 ARG Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain C residue 1000 THR Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1023 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain C residue 1096 HIS Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 964 ILE Chi-restraints excluded: chain B residue 967 ARG Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1067 THR Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 296 optimal weight: 30.0000 chunk 191 optimal weight: 0.9980 chunk 286 optimal weight: 7.9990 chunk 144 optimal weight: 7.9990 chunk 94 optimal weight: 0.5980 chunk 92 optimal weight: 20.0000 chunk 304 optimal weight: 8.9990 chunk 326 optimal weight: 20.0000 chunk 236 optimal weight: 20.0000 chunk 44 optimal weight: 9.9990 chunk 376 optimal weight: 20.0000 overall best weight: 5.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F1089 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 moved from start: 0.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.015 0.135 29099 Z= 1.034 Angle : 0.866 13.834 40131 Z= 0.508 Chirality : 0.055 0.273 5362 Planarity : 0.006 0.074 5432 Dihedral : 5.569 26.178 5068 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 12.34 Ramachandran Plot: Outliers : 0.18 % Allowed : 6.43 % Favored : 93.38 % Rotamer: Outliers : 9.74 % Allowed : 30.93 % Favored : 59.33 % 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: 0.48 (0.12), residues: 4865 helix: 1.12 (0.09), residues: 3570 sheet: -0.69 (0.31), residues: 245 loop : -2.16 (0.19), residues: 1050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP E 994 HIS 0.021 0.005 HIS C1096 PHE 0.062 0.004 PHE D1045 TYR 0.024 0.004 TYR E 891 ARG 0.012 0.002 ARG B 990 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 653 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 533 time to evaluate : 3.028 Fit side-chains revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8344 (mt) cc_final: 0.8095 (mt) REVERT: A 942 PHE cc_start: 0.7635 (m-10) cc_final: 0.7319 (m-80) REVERT: A 1063 ASP cc_start: 0.7541 (t0) cc_final: 0.7056 (t0) REVERT: G 888 ILE cc_start: 0.8264 (mm) cc_final: 0.8035 (mt) REVERT: G 893 ILE cc_start: 0.8765 (mm) cc_final: 0.8488 (mm) REVERT: G 919 LEU cc_start: 0.8253 (mt) cc_final: 0.8043 (mt) REVERT: F 889 LEU cc_start: 0.8396 (mt) cc_final: 0.8028 (mt) REVERT: F 893 ILE cc_start: 0.8859 (mm) cc_final: 0.8567 (mm) REVERT: F 1011 TYR cc_start: 0.8256 (OUTLIER) cc_final: 0.7406 (m-10) REVERT: F 1063 ASP cc_start: 0.7331 (t70) cc_final: 0.6866 (t70) REVERT: E 889 LEU cc_start: 0.8403 (mt) cc_final: 0.8135 (mt) REVERT: E 891 TYR cc_start: 0.8380 (m-80) cc_final: 0.8168 (m-10) REVERT: E 1031 ARG cc_start: 0.7891 (mmm160) cc_final: 0.7652 (mmm-85) REVERT: E 1063 ASP cc_start: 0.7731 (t0) cc_final: 0.7298 (t0) REVERT: D 889 LEU cc_start: 0.8401 (mt) cc_final: 0.8172 (mt) REVERT: D 1045 PHE cc_start: 0.9012 (OUTLIER) cc_final: 0.8419 (m-80) REVERT: D 1077 GLN cc_start: 0.8381 (tp-100) cc_final: 0.8009 (tp40) REVERT: C 889 LEU cc_start: 0.8349 (mt) cc_final: 0.8066 (mt) REVERT: C 892 ILE cc_start: 0.8675 (mm) cc_final: 0.8438 (mm) REVERT: C 944 ARG cc_start: 0.8099 (mtp85) cc_final: 0.7712 (mtm180) REVERT: C 1011 TYR cc_start: 0.8305 (OUTLIER) cc_final: 0.7398 (m-80) REVERT: C 1022 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8265 (mp) REVERT: C 1063 ASP cc_start: 0.7513 (t0) cc_final: 0.6979 (t0) REVERT: B 891 TYR cc_start: 0.8383 (m-80) cc_final: 0.8177 (m-80) REVERT: B 930 ILE cc_start: 0.7677 (OUTLIER) cc_final: 0.7336 (tt) REVERT: B 1031 ARG cc_start: 0.7582 (mmm-85) cc_final: 0.6963 (mmm160) REVERT: B 1063 ASP cc_start: 0.7408 (t0) cc_final: 0.6666 (t0) outliers start: 120 outliers final: 100 residues processed: 618 average time/residue: 0.3722 time to fit residues: 366.0099 Evaluate side-chains 633 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 528 time to evaluate : 3.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 896 VAL Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 930 ILE Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 960 THR Chi-restraints excluded: chain A residue 970 THR Chi-restraints excluded: chain A residue 972 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1004 VAL Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1020 LYS Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1023 LEU Chi-restraints excluded: chain A residue 1034 HIS Chi-restraints excluded: chain A residue 1042 PHE Chi-restraints excluded: chain A residue 1056 LEU Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain A residue 1089 ASN Chi-restraints excluded: chain A residue 1091 LEU Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 912 LEU Chi-restraints excluded: chain F residue 927 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 964 ILE Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 972 THR Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1011 TYR Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 894 ILE Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 912 LEU Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 930 ILE Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 946 VAL Chi-restraints excluded: chain E residue 953 THR Chi-restraints excluded: chain E residue 960 THR Chi-restraints excluded: chain E residue 964 ILE Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1023 LEU Chi-restraints excluded: chain E residue 1049 THR Chi-restraints excluded: chain E residue 1056 LEU Chi-restraints excluded: chain E residue 1071 LEU Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain E residue 1084 ILE Chi-restraints excluded: chain D residue 912 LEU Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 939 ILE Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 972 THR Chi-restraints excluded: chain D residue 1023 LEU Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1042 PHE Chi-restraints excluded: chain D residue 1045 PHE Chi-restraints excluded: chain D residue 1048 SER Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 927 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 947 ARG Chi-restraints excluded: chain C residue 953 THR Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain C residue 970 THR Chi-restraints excluded: chain C residue 1000 THR Chi-restraints excluded: chain C residue 1011 TYR Chi-restraints excluded: chain C residue 1021 VAL Chi-restraints excluded: chain C residue 1022 LEU Chi-restraints excluded: chain C residue 1023 LEU Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 912 LEU Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 964 ILE Chi-restraints excluded: chain B residue 967 ARG Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1023 LEU Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1067 THR Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 435 optimal weight: 10.0000 chunk 458 optimal weight: 7.9990 chunk 418 optimal weight: 0.8980 chunk 446 optimal weight: 20.0000 chunk 268 optimal weight: 0.6980 chunk 194 optimal weight: 0.0870 chunk 350 optimal weight: 0.9990 chunk 136 optimal weight: 0.7980 chunk 403 optimal weight: 0.0570 chunk 422 optimal weight: 0.5980 chunk 444 optimal weight: 10.0000 overall best weight: 0.4476 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G1082 ASN F 993 ASN F1082 ASN B 890 ASN ** B1082 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7182 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 : 0.002 0.042 29099 Z= 0.171 Angle : 0.493 8.793 40131 Z= 0.272 Chirality : 0.039 0.177 5362 Planarity : 0.004 0.052 5432 Dihedral : 4.220 22.580 5068 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 7.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 5.44 % Allowed : 34.82 % Favored : 59.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.41 (0.12), residues: 4865 helix: 2.72 (0.09), residues: 3514 sheet: 0.03 (0.34), residues: 259 loop : -1.99 (0.17), residues: 1092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F 914 HIS 0.005 0.001 HIS A1094 PHE 0.023 0.001 PHE E 925 TYR 0.016 0.001 TYR D 891 ARG 0.010 0.001 ARG D 990 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 584 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 517 time to evaluate : 4.252 Fit side-chains revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8090 (mt) cc_final: 0.7733 (mt) REVERT: A 942 PHE cc_start: 0.7589 (m-10) cc_final: 0.7287 (m-80) REVERT: A 1063 ASP cc_start: 0.7126 (t0) cc_final: 0.6669 (t0) REVERT: A 1070 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7796 (mm-30) REVERT: G 970 THR cc_start: 0.9044 (OUTLIER) cc_final: 0.8765 (m) REVERT: G 1006 ARG cc_start: 0.8511 (mmt90) cc_final: 0.8230 (mpt180) REVERT: F 889 LEU cc_start: 0.8242 (mt) cc_final: 0.7672 (mt) REVERT: F 891 TYR cc_start: 0.8207 (m-80) cc_final: 0.7417 (m-80) REVERT: F 893 ILE cc_start: 0.8819 (mm) cc_final: 0.8519 (mm) REVERT: F 1063 ASP cc_start: 0.6695 (t70) cc_final: 0.6308 (t70) REVERT: E 889 LEU cc_start: 0.8295 (mt) cc_final: 0.7995 (mt) REVERT: E 891 TYR cc_start: 0.8213 (m-80) cc_final: 0.7632 (m-80) REVERT: E 947 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7877 (mtm180) REVERT: E 1063 ASP cc_start: 0.7148 (t0) cc_final: 0.6753 (t0) REVERT: D 889 LEU cc_start: 0.8246 (mt) cc_final: 0.7953 (mt) REVERT: D 1077 GLN cc_start: 0.8377 (tp-100) cc_final: 0.8029 (tp40) REVERT: D 1079 CYS cc_start: 0.8155 (t) cc_final: 0.7795 (t) REVERT: C 888 ILE cc_start: 0.8238 (mm) cc_final: 0.8023 (mm) REVERT: C 889 LEU cc_start: 0.8216 (mt) cc_final: 0.7927 (mt) REVERT: C 892 ILE cc_start: 0.8669 (mm) cc_final: 0.8432 (mm) REVERT: C 944 ARG cc_start: 0.7915 (mtp85) cc_final: 0.7649 (mtp-110) REVERT: C 1063 ASP cc_start: 0.7072 (t0) cc_final: 0.6622 (t0) REVERT: B 891 TYR cc_start: 0.8221 (m-80) cc_final: 0.7915 (m-80) REVERT: B 995 SER cc_start: 0.8184 (t) cc_final: 0.7834 (p) REVERT: B 1063 ASP cc_start: 0.7058 (t0) cc_final: 0.6755 (t0) outliers start: 67 outliers final: 59 residues processed: 556 average time/residue: 0.3745 time to fit residues: 332.3899 Evaluate side-chains 576 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 515 time to evaluate : 3.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 912 LEU Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1004 VAL Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1020 LYS Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 912 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1000 THR Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 853 SER Chi-restraints excluded: chain F residue 912 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 993 ASN Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 894 ILE Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 912 LEU Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 947 ARG Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1049 THR Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain D residue 912 LEU Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 939 ILE Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 902 PHE Chi-restraints excluded: chain C residue 927 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 947 ARG Chi-restraints excluded: chain C residue 960 THR Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 912 LEU Chi-restraints excluded: chain B residue 930 ILE Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1023 LEU Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 293 optimal weight: 10.0000 chunk 472 optimal weight: 2.9990 chunk 288 optimal weight: 4.9990 chunk 223 optimal weight: 9.9990 chunk 328 optimal weight: 20.0000 chunk 495 optimal weight: 2.9990 chunk 455 optimal weight: 20.0000 chunk 394 optimal weight: 20.0000 chunk 40 optimal weight: 20.0000 chunk 304 optimal weight: 10.0000 chunk 241 optimal weight: 7.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F1082 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1089 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7386 moved from start: 0.3602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.016 0.138 29099 Z= 1.129 Angle : 0.907 13.964 40131 Z= 0.534 Chirality : 0.057 0.286 5362 Planarity : 0.007 0.080 5432 Dihedral : 5.664 26.328 5068 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.37 % Allowed : 6.58 % Favored : 93.05 % Rotamer: Outliers : 6.33 % Allowed : 34.58 % Favored : 59.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.12), residues: 4865 helix: 1.03 (0.09), residues: 3563 sheet: -0.74 (0.31), residues: 245 loop : -2.32 (0.18), residues: 1057 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP F 994 HIS 0.018 0.005 HIS C1096 PHE 0.061 0.004 PHE D1045 TYR 0.026 0.004 TYR E 891 ARG 0.014 0.002 ARG B1073 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9730 Ramachandran restraints generated. 4865 Oldfield, 0 Emsley, 4865 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 605 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 527 time to evaluate : 3.857 Fit side-chains revert: symmetry clash REVERT: A 889 LEU cc_start: 0.8338 (mt) cc_final: 0.8100 (mt) REVERT: A 942 PHE cc_start: 0.7657 (m-10) cc_final: 0.7357 (m-80) REVERT: A 1063 ASP cc_start: 0.7580 (t0) cc_final: 0.7066 (t0) REVERT: A 1076 ASP cc_start: 0.8467 (t0) cc_final: 0.8175 (t0) REVERT: G 888 ILE cc_start: 0.8269 (mm) cc_final: 0.8068 (mt) REVERT: G 893 ILE cc_start: 0.8775 (mm) cc_final: 0.8522 (mm) REVERT: G 919 LEU cc_start: 0.8379 (mt) cc_final: 0.8175 (mt) REVERT: G 947 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.8149 (mtm180) REVERT: F 889 LEU cc_start: 0.8421 (mt) cc_final: 0.8053 (mt) REVERT: F 893 ILE cc_start: 0.8861 (mm) cc_final: 0.8573 (mm) REVERT: F 1063 ASP cc_start: 0.7365 (t70) cc_final: 0.6894 (t70) REVERT: F 1089 ASN cc_start: 0.9113 (OUTLIER) cc_final: 0.8902 (p0) REVERT: E 889 LEU cc_start: 0.8432 (mt) cc_final: 0.8142 (mt) REVERT: E 891 TYR cc_start: 0.8395 (m-80) cc_final: 0.8181 (m-80) REVERT: D 889 LEU cc_start: 0.8431 (mt) cc_final: 0.8195 (mt) REVERT: D 1077 GLN cc_start: 0.8425 (tp-100) cc_final: 0.8061 (tp40) REVERT: D 1079 CYS cc_start: 0.8320 (t) cc_final: 0.7974 (t) REVERT: C 889 LEU cc_start: 0.8355 (mt) cc_final: 0.8070 (mt) REVERT: C 892 ILE cc_start: 0.8689 (mm) cc_final: 0.8449 (mm) REVERT: C 1063 ASP cc_start: 0.7536 (t0) cc_final: 0.6983 (t0) REVERT: B 891 TYR cc_start: 0.8387 (m-80) cc_final: 0.8138 (m-80) REVERT: B 1031 ARG cc_start: 0.7447 (mmm160) cc_final: 0.6856 (mmm160) REVERT: B 1063 ASP cc_start: 0.7397 (t0) cc_final: 0.6652 (t0) outliers start: 78 outliers final: 66 residues processed: 577 average time/residue: 0.3957 time to fit residues: 361.1959 Evaluate side-chains 592 residues out of total 4403 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 524 time to evaluate : 3.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 902 PHE Chi-restraints excluded: chain A residue 927 LEU Chi-restraints excluded: chain A residue 938 LEU Chi-restraints excluded: chain A residue 953 THR Chi-restraints excluded: chain A residue 1000 THR Chi-restraints excluded: chain A residue 1009 VAL Chi-restraints excluded: chain A residue 1021 VAL Chi-restraints excluded: chain A residue 1034 HIS Chi-restraints excluded: chain A residue 1079 CYS Chi-restraints excluded: chain G residue 887 THR Chi-restraints excluded: chain G residue 894 ILE Chi-restraints excluded: chain G residue 927 LEU Chi-restraints excluded: chain G residue 938 LEU Chi-restraints excluded: chain G residue 947 ARG Chi-restraints excluded: chain G residue 970 THR Chi-restraints excluded: chain G residue 1089 ASN Chi-restraints excluded: chain G residue 1096 HIS Chi-restraints excluded: chain F residue 912 LEU Chi-restraints excluded: chain F residue 927 LEU Chi-restraints excluded: chain F residue 938 LEU Chi-restraints excluded: chain F residue 964 ILE Chi-restraints excluded: chain F residue 970 THR Chi-restraints excluded: chain F residue 1004 VAL Chi-restraints excluded: chain F residue 1034 HIS Chi-restraints excluded: chain F residue 1089 ASN Chi-restraints excluded: chain F residue 1096 HIS Chi-restraints excluded: chain E residue 887 THR Chi-restraints excluded: chain E residue 894 ILE Chi-restraints excluded: chain E residue 902 PHE Chi-restraints excluded: chain E residue 912 LEU Chi-restraints excluded: chain E residue 927 LEU Chi-restraints excluded: chain E residue 938 LEU Chi-restraints excluded: chain E residue 970 THR Chi-restraints excluded: chain E residue 1007 LEU Chi-restraints excluded: chain E residue 1023 LEU Chi-restraints excluded: chain E residue 1049 THR Chi-restraints excluded: chain E residue 1071 LEU Chi-restraints excluded: chain E residue 1082 ASN Chi-restraints excluded: chain D residue 912 LEU Chi-restraints excluded: chain D residue 927 LEU Chi-restraints excluded: chain D residue 938 LEU Chi-restraints excluded: chain D residue 939 ILE Chi-restraints excluded: chain D residue 960 THR Chi-restraints excluded: chain D residue 970 THR Chi-restraints excluded: chain D residue 1023 LEU Chi-restraints excluded: chain D residue 1034 HIS Chi-restraints excluded: chain D residue 1089 ASN Chi-restraints excluded: chain D residue 1096 HIS Chi-restraints excluded: chain C residue 927 LEU Chi-restraints excluded: chain C residue 938 LEU Chi-restraints excluded: chain C residue 939 ILE Chi-restraints excluded: chain C residue 947 ARG Chi-restraints excluded: chain C residue 1056 LEU Chi-restraints excluded: chain B residue 887 THR Chi-restraints excluded: chain B residue 894 ILE Chi-restraints excluded: chain B residue 912 LEU Chi-restraints excluded: chain B residue 927 LEU Chi-restraints excluded: chain B residue 938 LEU Chi-restraints excluded: chain B residue 946 VAL Chi-restraints excluded: chain B residue 953 THR Chi-restraints excluded: chain B residue 1000 THR Chi-restraints excluded: chain B residue 1007 LEU Chi-restraints excluded: chain B residue 1021 VAL Chi-restraints excluded: chain B residue 1023 LEU Chi-restraints excluded: chain B residue 1043 THR Chi-restraints excluded: chain B residue 1089 ASN Chi-restraints excluded: chain B residue 1096 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 497 random chunks: chunk 313 optimal weight: 20.0000 chunk 420 optimal weight: 0.9990 chunk 120 optimal weight: 1.9990 chunk 363 optimal weight: 9.9990 chunk 58 optimal weight: 0.6980 chunk 109 optimal weight: 20.0000 chunk 394 optimal weight: 30.0000 chunk 165 optimal weight: 3.9990 chunk 405 optimal weight: 0.9990 chunk 50 optimal weight: 0.9990 chunk 72 optimal weight: 8.9990 overall best weight: 1.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F1082 ASN ** C1029 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 890 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4408 r_free = 0.4408 target = 0.190531 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.141994 restraints weight = 55738.335| |-----------------------------------------------------------------------------| r_work (start): 0.3684 rms_B_bonded: 4.31 r_work: 0.3504 rms_B_bonded: 4.35 restraints_weight: 0.5000 r_work (final): 0.3504 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7539 moved from start: 0.3250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 29099 Z= 0.276 Angle : 0.535 9.485 40131 Z= 0.299 Chirality : 0.040 0.181 5362 Planarity : 0.004 0.055 5432 Dihedral : 4.528 23.424 5068 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 4.55 % Allowed : 36.04 % Favored : 59.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.88 (0.12), residues: 4865 helix: 2.35 (0.09), residues: 3486 sheet: -0.21 (0.34), residues: 259 loop : -2.12 (0.17), residues: 1120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 994 HIS 0.006 0.002 HIS C1029 PHE 0.022 0.002 PHE D1045 TYR 0.014 0.001 TYR D 891 ARG 0.010 0.001 ARG D 990 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7574.28 seconds wall clock time: 134 minutes 23.29 seconds (8063.29 seconds total)