Starting phenix.real_space_refine on Fri Dec 27 15:08:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394.map" model { file = "/net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7xqf_33394/12_2024/7xqf_33394_trim.cif" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 12 5.49 5 S 96 5.16 5 C 15912 2.51 5 N 3132 2.21 5 O 4020 1.98 5 H 19968 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 43140 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "B" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "C" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "D" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "E" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "F" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "G" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "H" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "I" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "J" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "K" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "L" Number of atoms: 3300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 3300 Classifications: {'peptide': 201} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 194} Chain breaks: 1 Chain: "A" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "B" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "C" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "D" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "E" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "F" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "G" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "H" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "I" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "J" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "K" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "L" Number of atoms: 254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 254 Unusual residues: {'C14': 11, 'PTY': 1, 'Y01': 2} Classifications: {'undetermined': 14} Link IDs: {None: 13} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "A" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "B" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "C" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "D" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "E" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "F" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "G" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "H" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "I" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "J" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "K" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Chain: "L" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 41 Classifications: {'water': 41} Link IDs: {None: 40} Time building chain proxies: 14.98, per 1000 atoms: 0.35 Number of scatterers: 43140 At special positions: 0 Unit cell: (107.696, 111.088, 181.472, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 96 16.00 P 12 15.00 O 4020 8.00 N 3132 7.00 C 15912 6.00 H 19968 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=36, symmetry=0 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 198 " distance=2.03 Simple disulfide: pdb=" SG CYS A 61 " - pdb=" SG CYS A 192 " distance=2.03 Simple disulfide: pdb=" SG CYS A 65 " - pdb=" SG CYS A 187 " distance=2.03 Simple disulfide: pdb=" SG CYS B 54 " - pdb=" SG CYS B 198 " distance=2.03 Simple disulfide: pdb=" SG CYS B 61 " - pdb=" SG CYS B 192 " distance=2.03 Simple disulfide: pdb=" SG CYS B 65 " - pdb=" SG CYS B 187 " distance=2.03 Simple disulfide: pdb=" SG CYS C 54 " - pdb=" SG CYS C 198 " distance=2.03 Simple disulfide: pdb=" SG CYS C 61 " - pdb=" SG CYS C 192 " distance=2.03 Simple disulfide: pdb=" SG CYS C 65 " - pdb=" SG CYS C 187 " distance=2.03 Simple disulfide: pdb=" SG CYS D 54 " - pdb=" SG CYS D 198 " distance=2.03 Simple disulfide: pdb=" SG CYS D 61 " - pdb=" SG CYS D 192 " distance=2.03 Simple disulfide: pdb=" SG CYS D 65 " - pdb=" SG CYS D 187 " distance=2.03 Simple disulfide: pdb=" SG CYS E 54 " - pdb=" SG CYS E 198 " distance=2.03 Simple disulfide: pdb=" SG CYS E 61 " - pdb=" SG CYS E 192 " distance=2.03 Simple disulfide: pdb=" SG CYS E 65 " - pdb=" SG CYS E 187 " distance=2.03 Simple disulfide: pdb=" SG CYS F 54 " - pdb=" SG CYS F 198 " distance=2.03 Simple disulfide: pdb=" SG CYS F 61 " - pdb=" SG CYS F 192 " distance=2.03 Simple disulfide: pdb=" SG CYS F 65 " - pdb=" SG CYS F 187 " distance=2.03 Simple disulfide: pdb=" SG CYS G 54 " - pdb=" SG CYS G 198 " distance=2.03 Simple disulfide: pdb=" SG CYS G 61 " - pdb=" SG CYS G 192 " distance=2.03 Simple disulfide: pdb=" SG CYS G 65 " - pdb=" SG CYS G 187 " distance=2.03 Simple disulfide: pdb=" SG CYS H 54 " - pdb=" SG CYS H 198 " distance=2.03 Simple disulfide: pdb=" SG CYS H 61 " - pdb=" SG CYS H 192 " distance=2.03 Simple disulfide: pdb=" SG CYS H 65 " - pdb=" SG CYS H 187 " distance=2.03 Simple disulfide: pdb=" SG CYS I 54 " - pdb=" SG CYS I 198 " distance=2.03 Simple disulfide: pdb=" SG CYS I 61 " - pdb=" SG CYS I 192 " distance=2.03 Simple disulfide: pdb=" SG CYS I 65 " - pdb=" SG CYS I 187 " distance=2.03 Simple disulfide: pdb=" SG CYS J 54 " - pdb=" SG CYS J 198 " distance=2.03 Simple disulfide: pdb=" SG CYS J 61 " - pdb=" SG CYS J 192 " distance=2.03 Simple disulfide: pdb=" SG CYS J 65 " - pdb=" SG CYS J 187 " distance=2.03 Simple disulfide: pdb=" SG CYS K 54 " - pdb=" SG CYS K 198 " distance=2.03 Simple disulfide: pdb=" SG CYS K 61 " - pdb=" SG CYS K 192 " distance=2.03 Simple disulfide: pdb=" SG CYS K 65 " - pdb=" SG CYS K 187 " distance=2.03 Simple disulfide: pdb=" SG CYS L 54 " - pdb=" SG CYS L 198 " distance=2.03 Simple disulfide: pdb=" SG CYS L 61 " - pdb=" SG CYS L 192 " distance=2.03 Simple disulfide: pdb=" SG CYS L 65 " - pdb=" SG CYS L 187 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 8.92 Conformation dependent library (CDL) restraints added in 2.3 seconds 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4560 Finding SS restraints... Secondary structure from input PDB file: 84 helices and 12 sheets defined 75.6% alpha, 3.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.06 Creating SS restraints... Processing helix chain 'A' and resid 4 through 15 Processing helix chain 'A' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS A 23 " --> pdb=" O THR A 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL A 24 " --> pdb=" O ALA A 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA A 40 " --> pdb=" O LEU A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA A 44 " --> pdb=" O ALA A 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP A 45 " --> pdb=" O VAL A 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 40 through 45' Processing helix chain 'A' and resid 60 through 70 Processing helix chain 'A' and resid 73 through 110 Proline residue: A 88 - end of helix Processing helix chain 'A' and resid 151 through 177 Processing helix chain 'A' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS A 237 " --> pdb=" O PHE A 233 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 15 Processing helix chain 'B' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS B 23 " --> pdb=" O THR B 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL B 24 " --> pdb=" O ALA B 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA B 40 " --> pdb=" O LEU B 36 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP B 45 " --> pdb=" O VAL B 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 40 through 45' Processing helix chain 'B' and resid 60 through 70 Processing helix chain 'B' and resid 73 through 110 Proline residue: B 88 - end of helix Processing helix chain 'B' and resid 151 through 177 Processing helix chain 'B' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS B 237 " --> pdb=" O PHE B 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 4 through 15 Processing helix chain 'C' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS C 23 " --> pdb=" O THR C 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL C 24 " --> pdb=" O ALA C 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA C 40 " --> pdb=" O LEU C 36 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA C 44 " --> pdb=" O ALA C 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP C 45 " --> pdb=" O VAL C 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 40 through 45' Processing helix chain 'C' and resid 60 through 70 Processing helix chain 'C' and resid 73 through 110 Proline residue: C 88 - end of helix Processing helix chain 'C' and resid 151 through 177 Processing helix chain 'C' and resid 202 through 237 removed outlier: 4.172A pdb=" N LYS C 237 " --> pdb=" O PHE C 233 " (cutoff:3.500A) Processing helix chain 'D' and resid 4 through 15 Processing helix chain 'D' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS D 23 " --> pdb=" O THR D 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA D 40 " --> pdb=" O LEU D 36 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA D 44 " --> pdb=" O ALA D 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP D 45 " --> pdb=" O VAL D 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 40 through 45' Processing helix chain 'D' and resid 60 through 70 Processing helix chain 'D' and resid 73 through 110 Proline residue: D 88 - end of helix Processing helix chain 'D' and resid 151 through 177 Processing helix chain 'D' and resid 202 through 237 removed outlier: 4.172A pdb=" N LYS D 237 " --> pdb=" O PHE D 233 " (cutoff:3.500A) Processing helix chain 'E' and resid 4 through 15 Processing helix chain 'E' and resid 19 through 40 removed outlier: 3.869A pdb=" N LYS E 23 " --> pdb=" O THR E 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL E 24 " --> pdb=" O ALA E 20 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA E 40 " --> pdb=" O LEU E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 40 through 45 removed outlier: 3.554A pdb=" N ALA E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP E 45 " --> pdb=" O VAL E 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 40 through 45' Processing helix chain 'E' and resid 60 through 70 Processing helix chain 'E' and resid 73 through 110 Proline residue: E 88 - end of helix Processing helix chain 'E' and resid 151 through 177 Processing helix chain 'E' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS E 237 " --> pdb=" O PHE E 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 4 through 15 Processing helix chain 'F' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS F 23 " --> pdb=" O THR F 19 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N VAL F 24 " --> pdb=" O ALA F 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA F 40 " --> pdb=" O LEU F 36 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP F 45 " --> pdb=" O VAL F 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 40 through 45' Processing helix chain 'F' and resid 60 through 70 Processing helix chain 'F' and resid 73 through 110 Proline residue: F 88 - end of helix Processing helix chain 'F' and resid 151 through 177 Processing helix chain 'F' and resid 202 through 237 removed outlier: 4.172A pdb=" N LYS F 237 " --> pdb=" O PHE F 233 " (cutoff:3.500A) Processing helix chain 'G' and resid 4 through 15 Processing helix chain 'G' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS G 23 " --> pdb=" O THR G 19 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N VAL G 24 " --> pdb=" O ALA G 20 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA G 40 " --> pdb=" O LEU G 36 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 45 removed outlier: 3.554A pdb=" N ALA G 44 " --> pdb=" O ALA G 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP G 45 " --> pdb=" O VAL G 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 40 through 45' Processing helix chain 'G' and resid 60 through 70 Processing helix chain 'G' and resid 73 through 110 Proline residue: G 88 - end of helix Processing helix chain 'G' and resid 151 through 177 Processing helix chain 'G' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS G 237 " --> pdb=" O PHE G 233 " (cutoff:3.500A) Processing helix chain 'H' and resid 4 through 15 Processing helix chain 'H' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS H 23 " --> pdb=" O THR H 19 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N VAL H 24 " --> pdb=" O ALA H 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA H 40 " --> pdb=" O LEU H 36 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N TRP H 45 " --> pdb=" O VAL H 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 40 through 45' Processing helix chain 'H' and resid 60 through 70 Processing helix chain 'H' and resid 73 through 110 Proline residue: H 88 - end of helix Processing helix chain 'H' and resid 151 through 177 Processing helix chain 'H' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS H 237 " --> pdb=" O PHE H 233 " (cutoff:3.500A) Processing helix chain 'I' and resid 4 through 15 Processing helix chain 'I' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS I 23 " --> pdb=" O THR I 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL I 24 " --> pdb=" O ALA I 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA I 40 " --> pdb=" O LEU I 36 " (cutoff:3.500A) Processing helix chain 'I' and resid 40 through 45 removed outlier: 3.554A pdb=" N ALA I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP I 45 " --> pdb=" O VAL I 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 40 through 45' Processing helix chain 'I' and resid 60 through 70 Processing helix chain 'I' and resid 73 through 110 Proline residue: I 88 - end of helix Processing helix chain 'I' and resid 151 through 177 Processing helix chain 'I' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS I 237 " --> pdb=" O PHE I 233 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 15 Processing helix chain 'J' and resid 19 through 40 removed outlier: 3.869A pdb=" N LYS J 23 " --> pdb=" O THR J 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL J 24 " --> pdb=" O ALA J 20 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA J 40 " --> pdb=" O LEU J 36 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA J 44 " --> pdb=" O ALA J 40 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TRP J 45 " --> pdb=" O VAL J 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 40 through 45' Processing helix chain 'J' and resid 60 through 70 Processing helix chain 'J' and resid 73 through 110 Proline residue: J 88 - end of helix Processing helix chain 'J' and resid 151 through 177 Processing helix chain 'J' and resid 202 through 237 removed outlier: 4.172A pdb=" N LYS J 237 " --> pdb=" O PHE J 233 " (cutoff:3.500A) Processing helix chain 'K' and resid 4 through 15 Processing helix chain 'K' and resid 19 through 40 removed outlier: 3.868A pdb=" N LYS K 23 " --> pdb=" O THR K 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL K 24 " --> pdb=" O ALA K 20 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA K 40 " --> pdb=" O LEU K 36 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA K 44 " --> pdb=" O ALA K 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP K 45 " --> pdb=" O VAL K 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 40 through 45' Processing helix chain 'K' and resid 60 through 70 Processing helix chain 'K' and resid 73 through 110 Proline residue: K 88 - end of helix Processing helix chain 'K' and resid 151 through 177 Processing helix chain 'K' and resid 202 through 237 removed outlier: 4.171A pdb=" N LYS K 237 " --> pdb=" O PHE K 233 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 15 Processing helix chain 'L' and resid 19 through 40 removed outlier: 3.869A pdb=" N LYS L 23 " --> pdb=" O THR L 19 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL L 24 " --> pdb=" O ALA L 20 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA L 40 " --> pdb=" O LEU L 36 " (cutoff:3.500A) Processing helix chain 'L' and resid 40 through 45 removed outlier: 3.555A pdb=" N ALA L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TRP L 45 " --> pdb=" O VAL L 41 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 40 through 45' Processing helix chain 'L' and resid 60 through 70 Processing helix chain 'L' and resid 73 through 110 Proline residue: L 88 - end of helix Processing helix chain 'L' and resid 151 through 177 Processing helix chain 'L' and resid 202 through 237 removed outlier: 4.172A pdb=" N LYS L 237 " --> pdb=" O PHE L 233 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG A 53 " --> pdb=" O PHE A 199 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG B 53 " --> pdb=" O PHE B 199 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 53 through 54 removed outlier: 3.506A pdb=" N ARG C 53 " --> pdb=" O PHE C 199 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG D 53 " --> pdb=" O PHE D 199 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 53 through 54 removed outlier: 3.506A pdb=" N ARG E 53 " --> pdb=" O PHE E 199 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG F 53 " --> pdb=" O PHE F 199 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG G 53 " --> pdb=" O PHE G 199 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG H 53 " --> pdb=" O PHE H 199 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 53 through 54 removed outlier: 3.506A pdb=" N ARG I 53 " --> pdb=" O PHE I 199 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 53 through 54 removed outlier: 3.505A pdb=" N ARG J 53 " --> pdb=" O PHE J 199 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 53 through 54 removed outlier: 3.506A pdb=" N ARG K 53 " --> pdb=" O PHE K 199 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 53 through 54 removed outlier: 3.506A pdb=" N ARG L 53 " --> pdb=" O PHE L 199 " (cutoff:3.500A) 1440 hydrogen bonds defined for protein. 4284 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: 11.84 Time building geometry restraints manager: 10.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 19968 1.03 - 1.23: 48 1.23 - 1.42: 8808 1.42 - 1.62: 14124 1.62 - 1.81: 144 Bond restraints: 43092 Sorted by residual: bond pdb=" C8 PTY B 311 " pdb=" O7 PTY B 311 " ideal model delta sigma weight residual 1.331 1.402 -0.071 2.00e-02 2.50e+03 1.26e+01 bond pdb=" C8 PTY C 311 " pdb=" O7 PTY C 311 " ideal model delta sigma weight residual 1.331 1.402 -0.071 2.00e-02 2.50e+03 1.26e+01 bond pdb=" C8 PTY J 311 " pdb=" O7 PTY J 311 " ideal model delta sigma weight residual 1.331 1.402 -0.071 2.00e-02 2.50e+03 1.25e+01 bond pdb=" C8 PTY F 311 " pdb=" O7 PTY F 311 " ideal model delta sigma weight residual 1.331 1.402 -0.071 2.00e-02 2.50e+03 1.25e+01 bond pdb=" C8 PTY D 311 " pdb=" O7 PTY D 311 " ideal model delta sigma weight residual 1.331 1.402 -0.071 2.00e-02 2.50e+03 1.25e+01 ... (remaining 43087 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.28: 74842 3.28 - 6.56: 1082 6.56 - 9.84: 24 9.84 - 13.13: 12 13.13 - 16.41: 12 Bond angle restraints: 75972 Sorted by residual: angle pdb=" O11 PTY L 311 " pdb=" P1 PTY L 311 " pdb=" O14 PTY L 311 " ideal model delta sigma weight residual 92.90 109.31 -16.41 3.00e+00 1.11e-01 2.99e+01 angle pdb=" O11 PTY B 311 " pdb=" P1 PTY B 311 " pdb=" O14 PTY B 311 " ideal model delta sigma weight residual 92.90 109.30 -16.40 3.00e+00 1.11e-01 2.99e+01 angle pdb=" O11 PTY G 311 " pdb=" P1 PTY G 311 " pdb=" O14 PTY G 311 " ideal model delta sigma weight residual 92.90 109.29 -16.39 3.00e+00 1.11e-01 2.99e+01 angle pdb=" O11 PTY I 311 " pdb=" P1 PTY I 311 " pdb=" O14 PTY I 311 " ideal model delta sigma weight residual 92.90 109.28 -16.38 3.00e+00 1.11e-01 2.98e+01 angle pdb=" O11 PTY E 311 " pdb=" P1 PTY E 311 " pdb=" O14 PTY E 311 " ideal model delta sigma weight residual 92.90 109.28 -16.38 3.00e+00 1.11e-01 2.98e+01 ... (remaining 75967 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.50: 20755 22.50 - 45.01: 1049 45.01 - 67.51: 360 67.51 - 90.01: 60 90.01 - 112.52: 48 Dihedral angle restraints: 22272 sinusoidal: 13296 harmonic: 8976 Sorted by residual: dihedral pdb=" CAR Y01 G 313 " pdb=" CAV Y01 G 313 " pdb=" CBC Y01 G 313 " pdb=" CAZ Y01 G 313 " ideal model delta sinusoidal sigma weight residual 55.40 -57.12 112.52 1 3.00e+01 1.11e-03 1.48e+01 dihedral pdb=" CAR Y01 D 313 " pdb=" CAV Y01 D 313 " pdb=" CBC Y01 D 313 " pdb=" CAZ Y01 D 313 " ideal model delta sinusoidal sigma weight residual 55.40 -57.09 112.49 1 3.00e+01 1.11e-03 1.47e+01 dihedral pdb=" CAR Y01 K 313 " pdb=" CAV Y01 K 313 " pdb=" CBC Y01 K 313 " pdb=" CAZ Y01 K 313 " ideal model delta sinusoidal sigma weight residual 55.40 -57.07 112.47 1 3.00e+01 1.11e-03 1.47e+01 ... (remaining 22269 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 2486 0.040 - 0.079: 644 0.079 - 0.119: 146 0.119 - 0.159: 12 0.159 - 0.199: 12 Chirality restraints: 3300 Sorted by residual: chirality pdb=" CBC Y01 G 312 " pdb=" CAR Y01 G 312 " pdb=" CAV Y01 G 312 " pdb=" OAW Y01 G 312 " both_signs ideal model delta sigma weight residual False -2.54 -2.35 -0.20 2.00e-01 2.50e+01 9.86e-01 chirality pdb=" CBC Y01 B 312 " pdb=" CAR Y01 B 312 " pdb=" CAV Y01 B 312 " pdb=" OAW Y01 B 312 " both_signs ideal model delta sigma weight residual False -2.54 -2.35 -0.20 2.00e-01 2.50e+01 9.70e-01 chirality pdb=" CBC Y01 L 312 " pdb=" CAR Y01 L 312 " pdb=" CAV Y01 L 312 " pdb=" OAW Y01 L 312 " both_signs ideal model delta sigma weight residual False -2.54 -2.35 -0.20 2.00e-01 2.50e+01 9.57e-01 ... (remaining 3297 not shown) Planarity restraints: 5688 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG D 101 " 0.028 9.50e-02 1.11e+02 1.22e-02 1.51e+00 pdb=" NE ARG D 101 " 0.006 2.00e-02 2.50e+03 pdb=" CZ ARG D 101 " -0.003 2.00e-02 2.50e+03 pdb=" NH1 ARG D 101 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG D 101 " -0.017 2.00e-02 2.50e+03 pdb="HH11 ARG D 101 " -0.000 2.00e-02 2.50e+03 pdb="HH12 ARG D 101 " 0.000 2.00e-02 2.50e+03 pdb="HH21 ARG D 101 " -0.000 2.00e-02 2.50e+03 pdb="HH22 ARG D 101 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL E 87 " -0.017 5.00e-02 4.00e+02 2.58e-02 1.06e+00 pdb=" N PRO E 88 " 0.045 5.00e-02 4.00e+02 pdb=" CA PRO E 88 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO E 88 " -0.015 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL G 87 " 0.017 5.00e-02 4.00e+02 2.57e-02 1.06e+00 pdb=" N PRO G 88 " -0.044 5.00e-02 4.00e+02 pdb=" CA PRO G 88 " 0.013 5.00e-02 4.00e+02 pdb=" CD PRO G 88 " 0.015 5.00e-02 4.00e+02 ... (remaining 5685 not shown) Histogram of nonbonded interaction distances: 1.46 - 2.08: 339 2.08 - 2.71: 64374 2.71 - 3.34: 115652 3.34 - 3.97: 142614 3.97 - 4.60: 235545 Nonbonded interactions: 558524 Sorted by model distance: nonbonded pdb=" OD2 ASP B 3 " pdb=" HE1 TRP C 4 " model vdw 1.455 2.450 nonbonded pdb=" OD2 ASP H 3 " pdb=" HE1 TRP I 4 " model vdw 1.477 2.450 nonbonded pdb="HD22 ASN G 63 " pdb=" O HOH H 362 " model vdw 1.486 2.450 nonbonded pdb=" OD2 ASP G 3 " pdb=" HE1 TRP H 4 " model vdw 1.493 2.450 nonbonded pdb=" OD2 ASP C 3 " pdb=" HE1 TRP D 4 " model vdw 1.510 2.450 ... (remaining 558519 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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: 1.710 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: 0.590 Extract box with map and model: 1.220 Check model and map are aligned: 0.240 Set scattering table: 0.300 Process input model: 63.340 Find NCS groups from input model: 1.180 Set up NCS constraints: 0.140 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:8.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 77.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8767 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 : 0.005 0.071 23124 Z= 0.316 Angle : 1.090 16.408 30648 Z= 0.409 Chirality : 0.038 0.199 3300 Planarity : 0.003 0.026 3372 Dihedral : 17.009 112.519 10560 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Rotamer: Outliers : 0.56 % Allowed : 1.11 % Favored : 98.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.06 (0.17), residues: 2364 helix: 3.00 (0.12), residues: 1704 sheet: 1.74 (0.44), residues: 132 loop : -1.46 (0.21), residues: 528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP K 4 HIS 0.002 0.001 HIS I 194 PHE 0.009 0.001 PHE B 32 TYR 0.008 0.001 TYR D 177 ARG 0.002 0.000 ARG F 53 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 467 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 455 time to evaluate : 2.593 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 101 ARG cc_start: 0.8088 (mtp85) cc_final: 0.7802 (mtt90) REVERT: C 101 ARG cc_start: 0.7968 (mtp85) cc_final: 0.7708 (mtp85) REVERT: F 101 ARG cc_start: 0.7985 (mtp85) cc_final: 0.7761 (mtp85) outliers start: 12 outliers final: 0 residues processed: 455 average time/residue: 2.1511 time to fit residues: 1126.0390 Evaluate side-chains 330 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 330 time to evaluate : 2.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 202 optimal weight: 1.9990 chunk 181 optimal weight: 4.9990 chunk 100 optimal weight: 2.9990 chunk 62 optimal weight: 3.9990 chunk 122 optimal weight: 4.9990 chunk 97 optimal weight: 3.9990 chunk 188 optimal weight: 3.9990 chunk 72 optimal weight: 4.9990 chunk 114 optimal weight: 3.9990 chunk 140 optimal weight: 2.9990 chunk 217 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 63 ASN G 63 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8910 moved from start: 0.2312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 23124 Z= 0.282 Angle : 0.712 7.579 30648 Z= 0.346 Chirality : 0.038 0.143 3300 Planarity : 0.005 0.050 3372 Dihedral : 15.975 139.112 6012 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 1.25 % Allowed : 10.88 % Favored : 87.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 2.93 (0.16), residues: 2364 helix: 2.89 (0.12), residues: 1692 sheet: 1.52 (0.43), residues: 132 loop : -1.23 (0.23), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP I 25 HIS 0.003 0.001 HIS F 74 PHE 0.019 0.002 PHE B 52 TYR 0.017 0.002 TYR L 66 ARG 0.004 0.001 ARG E 153 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 371 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 344 time to evaluate : 2.636 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 9 LYS cc_start: 0.9010 (mtpt) cc_final: 0.8759 (mtpp) REVERT: F 9 LYS cc_start: 0.8926 (mtpt) cc_final: 0.8720 (mtpp) REVERT: H 213 MET cc_start: 0.9240 (mmm) cc_final: 0.8959 (mmm) REVERT: K 101 ARG cc_start: 0.7880 (mtp85) cc_final: 0.7669 (mtp85) outliers start: 27 outliers final: 9 residues processed: 359 average time/residue: 2.4140 time to fit residues: 984.4536 Evaluate side-chains 344 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 335 time to evaluate : 2.679 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain C residue 234 LYS Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 5 SER Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 121 optimal weight: 0.9990 chunk 67 optimal weight: 2.9990 chunk 181 optimal weight: 3.9990 chunk 148 optimal weight: 4.9990 chunk 60 optimal weight: 9.9990 chunk 218 optimal weight: 4.9990 chunk 235 optimal weight: 1.9990 chunk 194 optimal weight: 3.9990 chunk 216 optimal weight: 0.7980 chunk 74 optimal weight: 2.9990 chunk 175 optimal weight: 1.9990 overall best weight: 1.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8892 moved from start: 0.2526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 23124 Z= 0.182 Angle : 0.591 7.494 30648 Z= 0.287 Chirality : 0.035 0.116 3300 Planarity : 0.004 0.043 3372 Dihedral : 14.149 122.331 6012 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 0.93 % Allowed : 11.44 % Favored : 87.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.13 (0.17), residues: 2364 helix: 2.97 (0.12), residues: 1716 sheet: 1.73 (0.44), residues: 132 loop : -1.18 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP G 45 HIS 0.002 0.001 HIS C 194 PHE 0.013 0.002 PHE G 199 TYR 0.011 0.001 TYR B 66 ARG 0.004 0.000 ARG D 101 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 363 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 343 time to evaluate : 2.628 Fit side-chains REVERT: E 9 LYS cc_start: 0.9027 (mtpt) cc_final: 0.8815 (mtpp) REVERT: G 12 ASP cc_start: 0.8637 (OUTLIER) cc_final: 0.8368 (m-30) REVERT: H 213 MET cc_start: 0.9217 (mmm) cc_final: 0.8941 (mmm) REVERT: L 101 ARG cc_start: 0.8118 (mmm160) cc_final: 0.7879 (mtp85) outliers start: 20 outliers final: 11 residues processed: 350 average time/residue: 2.2672 time to fit residues: 908.1987 Evaluate side-chains 335 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 323 time to evaluate : 2.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 234 LYS Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 5 SER Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 215 optimal weight: 2.9990 chunk 164 optimal weight: 0.0770 chunk 113 optimal weight: 2.9990 chunk 24 optimal weight: 3.9990 chunk 104 optimal weight: 3.9990 chunk 146 optimal weight: 3.9990 chunk 219 optimal weight: 3.9990 chunk 231 optimal weight: 5.9990 chunk 114 optimal weight: 3.9990 chunk 207 optimal weight: 1.9990 chunk 62 optimal weight: 4.9990 overall best weight: 2.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8913 moved from start: 0.2824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 23124 Z= 0.219 Angle : 0.599 6.391 30648 Z= 0.299 Chirality : 0.037 0.152 3300 Planarity : 0.005 0.047 3372 Dihedral : 13.445 103.067 6012 Min Nonbonded Distance : 2.457 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 1.30 % Allowed : 10.88 % Favored : 87.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.02 (0.17), residues: 2364 helix: 2.89 (0.12), residues: 1716 sheet: 1.69 (0.44), residues: 132 loop : -1.21 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP L 25 HIS 0.002 0.001 HIS D 194 PHE 0.016 0.002 PHE J 199 TYR 0.013 0.002 TYR B 66 ARG 0.008 0.000 ARG E 101 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 350 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 322 time to evaluate : 2.545 Fit side-chains REVERT: A 229 PHE cc_start: 0.8323 (OUTLIER) cc_final: 0.7876 (t80) REVERT: G 12 ASP cc_start: 0.8658 (OUTLIER) cc_final: 0.8331 (m-30) REVERT: H 213 MET cc_start: 0.9227 (mmm) cc_final: 0.8933 (mmm) outliers start: 28 outliers final: 12 residues processed: 334 average time/residue: 2.2095 time to fit residues: 847.9958 Evaluate side-chains 327 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 313 time to evaluate : 2.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 234 LYS Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 193 optimal weight: 3.9990 chunk 131 optimal weight: 6.9990 chunk 3 optimal weight: 4.9990 chunk 172 optimal weight: 2.9990 chunk 95 optimal weight: 0.8980 chunk 197 optimal weight: 3.9990 chunk 160 optimal weight: 0.0270 chunk 0 optimal weight: 10.0000 chunk 118 optimal weight: 0.7980 chunk 208 optimal weight: 0.0670 chunk 58 optimal weight: 4.9990 overall best weight: 0.9578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8873 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 0.031 23124 Z= 0.132 Angle : 0.511 5.147 30648 Z= 0.254 Chirality : 0.034 0.120 3300 Planarity : 0.003 0.027 3372 Dihedral : 12.476 89.634 6012 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 1.02 % Allowed : 10.97 % Favored : 88.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.23 (0.17), residues: 2364 helix: 3.07 (0.12), residues: 1716 sheet: 1.78 (0.45), residues: 132 loop : -1.28 (0.23), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP L 25 HIS 0.002 0.001 HIS D 194 PHE 0.009 0.001 PHE G 32 TYR 0.007 0.001 TYR H 66 ARG 0.002 0.000 ARG A 101 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 317 time to evaluate : 2.492 Fit side-chains REVERT: A 229 PHE cc_start: 0.8286 (OUTLIER) cc_final: 0.7900 (t80) REVERT: G 12 ASP cc_start: 0.8629 (OUTLIER) cc_final: 0.8265 (m-30) REVERT: K 93 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8861 (mt) REVERT: L 101 ARG cc_start: 0.8032 (mtt-85) cc_final: 0.7770 (mtp180) outliers start: 22 outliers final: 14 residues processed: 326 average time/residue: 2.0903 time to fit residues: 788.4959 Evaluate side-chains 330 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 313 time to evaluate : 2.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 78 optimal weight: 4.9990 chunk 208 optimal weight: 0.0470 chunk 45 optimal weight: 0.8980 chunk 136 optimal weight: 0.0980 chunk 57 optimal weight: 3.9990 chunk 232 optimal weight: 2.9990 chunk 192 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 chunk 19 optimal weight: 10.0000 chunk 76 optimal weight: 3.9990 chunk 121 optimal weight: 7.9990 overall best weight: 1.4082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8887 moved from start: 0.2971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 23124 Z= 0.154 Angle : 0.518 5.163 30648 Z= 0.260 Chirality : 0.035 0.134 3300 Planarity : 0.004 0.029 3372 Dihedral : 12.175 89.776 6012 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 0.93 % Allowed : 11.76 % Favored : 87.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.21 (0.17), residues: 2364 helix: 3.06 (0.12), residues: 1716 sheet: 1.71 (0.45), residues: 132 loop : -1.26 (0.23), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 45 HIS 0.002 0.001 HIS G 74 PHE 0.013 0.001 PHE G 199 TYR 0.009 0.001 TYR B 66 ARG 0.004 0.000 ARG G 101 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 342 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 322 time to evaluate : 2.598 Fit side-chains REVERT: A 229 PHE cc_start: 0.8295 (OUTLIER) cc_final: 0.7928 (t80) REVERT: D 153 ARG cc_start: 0.8159 (mtm-85) cc_final: 0.7914 (mtp-110) REVERT: G 12 ASP cc_start: 0.8652 (OUTLIER) cc_final: 0.8306 (m-30) REVERT: H 213 MET cc_start: 0.9214 (mmm) cc_final: 0.8912 (mmm) REVERT: K 93 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8870 (mt) outliers start: 20 outliers final: 14 residues processed: 330 average time/residue: 2.0485 time to fit residues: 784.4435 Evaluate side-chains 332 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 315 time to evaluate : 2.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 223 optimal weight: 1.9990 chunk 26 optimal weight: 3.9990 chunk 132 optimal weight: 3.9990 chunk 169 optimal weight: 5.9990 chunk 131 optimal weight: 0.9980 chunk 195 optimal weight: 0.8980 chunk 129 optimal weight: 4.9990 chunk 231 optimal weight: 4.9990 chunk 144 optimal weight: 3.9990 chunk 141 optimal weight: 0.8980 chunk 106 optimal weight: 2.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8886 moved from start: 0.3071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 23124 Z= 0.155 Angle : 0.513 5.161 30648 Z= 0.259 Chirality : 0.035 0.124 3300 Planarity : 0.004 0.033 3372 Dihedral : 11.873 86.496 6012 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 3.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Rotamer: Outliers : 1.06 % Allowed : 11.76 % Favored : 87.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.22 (0.17), residues: 2364 helix: 3.06 (0.12), residues: 1716 sheet: 1.83 (0.46), residues: 132 loop : -1.26 (0.23), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP L 25 HIS 0.002 0.001 HIS G 74 PHE 0.012 0.001 PHE F 199 TYR 0.009 0.001 TYR B 66 ARG 0.004 0.000 ARG G 101 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 307 time to evaluate : 2.557 Fit side-chains REVERT: A 229 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7936 (t80) REVERT: G 12 ASP cc_start: 0.8637 (OUTLIER) cc_final: 0.8187 (m-30) REVERT: H 12 ASP cc_start: 0.8536 (m-30) cc_final: 0.8308 (m-30) REVERT: H 213 MET cc_start: 0.9211 (mmm) cc_final: 0.8902 (mmm) REVERT: H 229 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7959 (t80) REVERT: K 93 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8858 (mt) REVERT: L 101 ARG cc_start: 0.8021 (mtt-85) cc_final: 0.7767 (mtp180) outliers start: 23 outliers final: 14 residues processed: 317 average time/residue: 2.0645 time to fit residues: 758.0268 Evaluate side-chains 323 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 305 time to evaluate : 2.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 143 optimal weight: 4.9990 chunk 92 optimal weight: 2.9990 chunk 138 optimal weight: 3.9990 chunk 69 optimal weight: 6.9990 chunk 45 optimal weight: 3.9990 chunk 44 optimal weight: 1.9990 chunk 147 optimal weight: 0.7980 chunk 157 optimal weight: 0.9980 chunk 114 optimal weight: 3.9990 chunk 21 optimal weight: 7.9990 chunk 181 optimal weight: 0.9980 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8889 moved from start: 0.3138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 23124 Z= 0.157 Angle : 0.514 5.238 30648 Z= 0.260 Chirality : 0.035 0.124 3300 Planarity : 0.004 0.032 3372 Dihedral : 11.594 84.766 6012 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 3.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 1.25 % Allowed : 11.76 % Favored : 86.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.21 (0.17), residues: 2364 helix: 3.07 (0.12), residues: 1716 sheet: 1.68 (0.44), residues: 132 loop : -1.27 (0.23), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP L 25 HIS 0.002 0.001 HIS J 74 PHE 0.012 0.001 PHE G 199 TYR 0.009 0.001 TYR B 66 ARG 0.002 0.000 ARG C 189 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 343 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 316 time to evaluate : 2.557 Fit side-chains REVERT: A 229 PHE cc_start: 0.8289 (OUTLIER) cc_final: 0.7950 (t80) REVERT: G 12 ASP cc_start: 0.8653 (OUTLIER) cc_final: 0.8211 (m-30) REVERT: H 213 MET cc_start: 0.9211 (mmm) cc_final: 0.8899 (mmm) REVERT: H 229 PHE cc_start: 0.8331 (OUTLIER) cc_final: 0.7949 (t80) REVERT: K 93 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8852 (mt) REVERT: L 101 ARG cc_start: 0.8027 (mtt-85) cc_final: 0.7756 (mtp180) outliers start: 27 outliers final: 16 residues processed: 327 average time/residue: 2.0827 time to fit residues: 788.2937 Evaluate side-chains 332 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 312 time to evaluate : 2.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain E residue 229 PHE Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 93 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 210 optimal weight: 7.9990 chunk 221 optimal weight: 2.9990 chunk 202 optimal weight: 3.9990 chunk 215 optimal weight: 0.7980 chunk 129 optimal weight: 6.9990 chunk 93 optimal weight: 0.1980 chunk 169 optimal weight: 5.9990 chunk 66 optimal weight: 2.9990 chunk 194 optimal weight: 3.9990 chunk 203 optimal weight: 4.9990 chunk 214 optimal weight: 2.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8899 moved from start: 0.3216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 23124 Z= 0.183 Angle : 0.532 5.250 30648 Z= 0.271 Chirality : 0.035 0.127 3300 Planarity : 0.004 0.040 3372 Dihedral : 11.533 86.711 6012 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 3.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 1.11 % Allowed : 11.99 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.17 (0.17), residues: 2364 helix: 3.01 (0.12), residues: 1716 sheet: 1.79 (0.45), residues: 132 loop : -1.25 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 45 HIS 0.002 0.001 HIS C 74 PHE 0.014 0.002 PHE C 199 TYR 0.011 0.001 TYR B 66 ARG 0.001 0.000 ARG F 101 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 305 time to evaluate : 2.539 Fit side-chains REVERT: A 229 PHE cc_start: 0.8297 (OUTLIER) cc_final: 0.7936 (t80) REVERT: G 12 ASP cc_start: 0.8650 (OUTLIER) cc_final: 0.8211 (m-30) REVERT: H 213 MET cc_start: 0.9216 (mmm) cc_final: 0.8900 (mmm) REVERT: H 229 PHE cc_start: 0.8330 (OUTLIER) cc_final: 0.7925 (t80) REVERT: K 93 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8852 (mt) REVERT: L 101 ARG cc_start: 0.8041 (mtt-85) cc_final: 0.7751 (mtp180) outliers start: 24 outliers final: 17 residues processed: 317 average time/residue: 2.0770 time to fit residues: 762.2954 Evaluate side-chains 323 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 302 time to evaluate : 2.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain E residue 229 PHE Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 12 ASP Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 229 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 141 optimal weight: 8.9990 chunk 227 optimal weight: 2.9990 chunk 139 optimal weight: 0.9990 chunk 108 optimal weight: 3.9990 chunk 158 optimal weight: 4.9990 chunk 239 optimal weight: 8.9990 chunk 220 optimal weight: 0.9990 chunk 190 optimal weight: 6.9990 chunk 19 optimal weight: 8.9990 chunk 147 optimal weight: 0.8980 chunk 116 optimal weight: 2.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8896 moved from start: 0.3251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 23124 Z= 0.167 Angle : 0.522 5.200 30648 Z= 0.265 Chirality : 0.035 0.118 3300 Planarity : 0.004 0.037 3372 Dihedral : 11.303 88.853 6012 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 3.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 1.06 % Allowed : 12.36 % Favored : 86.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.15 (0.17), residues: 2364 helix: 3.02 (0.12), residues: 1716 sheet: 1.72 (0.45), residues: 132 loop : -1.28 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 45 HIS 0.002 0.001 HIS J 74 PHE 0.012 0.002 PHE D 199 TYR 0.010 0.001 TYR B 66 ARG 0.002 0.000 ARG G 189 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4728 Ramachandran restraints generated. 2364 Oldfield, 0 Emsley, 2364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 306 time to evaluate : 2.523 Fit side-chains REVERT: A 229 PHE cc_start: 0.8293 (OUTLIER) cc_final: 0.7944 (t80) REVERT: G 12 ASP cc_start: 0.8637 (m-30) cc_final: 0.8173 (m-30) REVERT: H 229 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.7928 (t80) REVERT: K 93 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8843 (mt) REVERT: L 101 ARG cc_start: 0.8031 (mtt-85) cc_final: 0.7726 (mtp180) outliers start: 23 outliers final: 17 residues processed: 318 average time/residue: 2.0701 time to fit residues: 763.2444 Evaluate side-chains 325 residues out of total 2160 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 305 time to evaluate : 2.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 229 PHE Chi-restraints excluded: chain A residue 231 VAL Chi-restraints excluded: chain B residue 93 LEU Chi-restraints excluded: chain C residue 93 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 93 LEU Chi-restraints excluded: chain E residue 229 PHE Chi-restraints excluded: chain F residue 93 LEU Chi-restraints excluded: chain F residue 231 VAL Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 229 PHE Chi-restraints excluded: chain H residue 229 PHE Chi-restraints excluded: chain H residue 231 VAL Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 229 PHE Chi-restraints excluded: chain K residue 93 LEU Chi-restraints excluded: chain K residue 231 VAL Chi-restraints excluded: chain L residue 93 LEU Chi-restraints excluded: chain L residue 229 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 151 optimal weight: 6.9990 chunk 202 optimal weight: 3.9990 chunk 58 optimal weight: 4.9990 chunk 175 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 chunk 52 optimal weight: 3.9990 chunk 190 optimal weight: 10.0000 chunk 79 optimal weight: 3.9990 chunk 195 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 35 optimal weight: 0.5980 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.142096 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.091956 restraints weight = 68619.139| |-----------------------------------------------------------------------------| r_work (start): 0.3033 rms_B_bonded: 1.35 r_work: 0.2922 rms_B_bonded: 2.07 restraints_weight: 0.5000 r_work: 0.2820 rms_B_bonded: 3.24 restraints_weight: 0.2500 r_work (final): 0.2820 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8786 moved from start: 0.3291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 23124 Z= 0.177 Angle : 0.527 5.229 30648 Z= 0.268 Chirality : 0.035 0.119 3300 Planarity : 0.004 0.038 3372 Dihedral : 11.189 89.272 6012 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 3.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 1.06 % Allowed : 12.50 % Favored : 86.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 16.67 % 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: 3.15 (0.17), residues: 2364 helix: 3.01 (0.12), residues: 1716 sheet: 1.77 (0.45), residues: 132 loop : -1.27 (0.24), residues: 516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 45 HIS 0.002 0.001 HIS G 74 PHE 0.014 0.002 PHE F 199 TYR 0.010 0.001 TYR B 66 ARG 0.003 0.000 ARG E 101 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13082.68 seconds wall clock time: 224 minutes 15.78 seconds (13455.78 seconds total)