Starting phenix.real_space_refine on Sun Mar 17 22:27:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qet_13940/03_2024/7qet_13940_updated.pdb" } resolution = 2.1 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= 0.001 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 168 5.16 5 C 12720 2.51 5 N 2952 2.21 5 O 3365 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 147": "OE1" <-> "OE2" Residue "A GLU 187": "OE1" <-> "OE2" Residue "A PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 209": "OE1" <-> "OE2" Residue "B PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 147": "OE1" <-> "OE2" Residue "B GLU 187": "OE1" <-> "OE2" Residue "B PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 209": "OE1" <-> "OE2" Residue "C PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 147": "OE1" <-> "OE2" Residue "C GLU 187": "OE1" <-> "OE2" Residue "C PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 209": "OE1" <-> "OE2" Residue "D PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 147": "OE1" <-> "OE2" Residue "D GLU 187": "OE1" <-> "OE2" Residue "D PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 209": "OE1" <-> "OE2" Residue "E PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 147": "OE1" <-> "OE2" Residue "E GLU 187": "OE1" <-> "OE2" Residue "E PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 209": "OE1" <-> "OE2" Residue "F PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 147": "OE1" <-> "OE2" Residue "F GLU 187": "OE1" <-> "OE2" Residue "F PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 209": "OE1" <-> "OE2" Residue "G PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 147": "OE1" <-> "OE2" Residue "G GLU 187": "OE1" <-> "OE2" Residue "G PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "H PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 147": "OE1" <-> "OE2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "H PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 209": "OE1" <-> "OE2" Residue "I PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 147": "OE1" <-> "OE2" Residue "I GLU 187": "OE1" <-> "OE2" Residue "I PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 209": "OE1" <-> "OE2" Residue "J PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 147": "OE1" <-> "OE2" Residue "J GLU 187": "OE1" <-> "OE2" Residue "J PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 209": "OE1" <-> "OE2" Residue "K PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 147": "OE1" <-> "OE2" Residue "K GLU 187": "OE1" <-> "OE2" Residue "K PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 209": "OE1" <-> "OE2" Residue "L PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 147": "OE1" <-> "OE2" Residue "L GLU 187": "OE1" <-> "OE2" Residue "L PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 209": "OE1" <-> "OE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 19205 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "B" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "C" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "D" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "E" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "F" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "G" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "H" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "I" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "J" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "K" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "L" Number of atoms: 1527 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1527 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 181} Chain breaks: 1 Chain: "A" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "B" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "C" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "D" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "E" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "F" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "G" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "I" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "J" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "K" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "L" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 48 Unusual residues: {'LMT': 4, 'PTY': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 151 Unresolved non-hydrogen angles: 206 Unresolved non-hydrogen dihedrals: 256 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PTY:plan-1': 1, 'PTY:plan-2': 1} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "B" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 25 Classifications: {'water': 25} Link IDs: {None: 24} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "E" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 25 Classifications: {'water': 25} Link IDs: {None: 24} Chain: "F" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 22 Classifications: {'water': 22} Link IDs: {None: 21} Chain: "G" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 26 Classifications: {'water': 26} Link IDs: {None: 25} Chain: "H" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "I" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 22 Classifications: {'water': 22} Link IDs: {None: 21} Chain: "J" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 23 Classifications: {'water': 23} Link IDs: {None: 22} Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "L" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 25 Classifications: {'water': 25} Link IDs: {None: 24} Time building chain proxies: 10.52, per 1000 atoms: 0.55 Number of scatterers: 19205 At special positions: 0 Unit cell: (99.45, 109.65, 155.55, 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 168 16.00 O 3365 8.00 N 2952 7.00 C 12720 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=36, symmetry=0 Simple disulfide: pdb=" SG CYS A 53 " - pdb=" SG CYS A 180 " distance=2.03 Simple disulfide: pdb=" SG CYS A 60 " - pdb=" SG CYS A 174 " distance=2.03 Simple disulfide: pdb=" SG CYS A 64 " - pdb=" SG CYS A 169 " distance=2.03 Simple disulfide: pdb=" SG CYS B 53 " - pdb=" SG CYS B 180 " distance=2.03 Simple disulfide: pdb=" SG CYS B 60 " - pdb=" SG CYS B 174 " distance=2.03 Simple disulfide: pdb=" SG CYS B 64 " - pdb=" SG CYS B 169 " distance=2.03 Simple disulfide: pdb=" SG CYS C 53 " - pdb=" SG CYS C 180 " distance=2.04 Simple disulfide: pdb=" SG CYS C 60 " - pdb=" SG CYS C 174 " distance=2.03 Simple disulfide: pdb=" SG CYS C 64 " - pdb=" SG CYS C 169 " distance=2.03 Simple disulfide: pdb=" SG CYS D 53 " - pdb=" SG CYS D 180 " distance=2.03 Simple disulfide: pdb=" SG CYS D 60 " - pdb=" SG CYS D 174 " distance=2.03 Simple disulfide: pdb=" SG CYS D 64 " - pdb=" SG CYS D 169 " distance=2.03 Simple disulfide: pdb=" SG CYS E 53 " - pdb=" SG CYS E 180 " distance=2.04 Simple disulfide: pdb=" SG CYS E 60 " - pdb=" SG CYS E 174 " distance=2.03 Simple disulfide: pdb=" SG CYS E 64 " - pdb=" SG CYS E 169 " distance=2.03 Simple disulfide: pdb=" SG CYS F 53 " - pdb=" SG CYS F 180 " distance=2.03 Simple disulfide: pdb=" SG CYS F 60 " - pdb=" SG CYS F 174 " distance=2.03 Simple disulfide: pdb=" SG CYS F 64 " - pdb=" SG CYS F 169 " distance=2.03 Simple disulfide: pdb=" SG CYS G 53 " - pdb=" SG CYS G 180 " distance=2.03 Simple disulfide: pdb=" SG CYS G 60 " - pdb=" SG CYS G 174 " distance=2.03 Simple disulfide: pdb=" SG CYS G 64 " - pdb=" SG CYS G 169 " distance=2.03 Simple disulfide: pdb=" SG CYS H 53 " - pdb=" SG CYS H 180 " distance=2.04 Simple disulfide: pdb=" SG CYS H 60 " - pdb=" SG CYS H 174 " distance=2.03 Simple disulfide: pdb=" SG CYS H 64 " - pdb=" SG CYS H 169 " distance=2.03 Simple disulfide: pdb=" SG CYS I 53 " - pdb=" SG CYS I 180 " distance=2.03 Simple disulfide: pdb=" SG CYS I 60 " - pdb=" SG CYS I 174 " distance=2.03 Simple disulfide: pdb=" SG CYS I 64 " - pdb=" SG CYS I 169 " distance=2.03 Simple disulfide: pdb=" SG CYS J 53 " - pdb=" SG CYS J 180 " distance=2.04 Simple disulfide: pdb=" SG CYS J 60 " - pdb=" SG CYS J 174 " distance=2.03 Simple disulfide: pdb=" SG CYS J 64 " - pdb=" SG CYS J 169 " distance=2.03 Simple disulfide: pdb=" SG CYS K 53 " - pdb=" SG CYS K 180 " distance=2.04 Simple disulfide: pdb=" SG CYS K 60 " - pdb=" SG CYS K 174 " distance=2.03 Simple disulfide: pdb=" SG CYS K 64 " - pdb=" SG CYS K 169 " distance=2.03 Simple disulfide: pdb=" SG CYS L 53 " - pdb=" SG CYS L 180 " distance=2.04 Simple disulfide: pdb=" SG CYS L 60 " - pdb=" SG CYS L 174 " distance=2.03 Simple disulfide: pdb=" SG CYS L 64 " - pdb=" SG CYS L 169 " distance=2.03 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: 7.17 Conformation dependent library (CDL) restraints added in 3.1 seconds 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4296 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 84 helices and 12 sheets defined 69.7% alpha, 3.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.31 Creating SS restraints... Processing helix chain 'A' and resid 5 through 14 Processing helix chain 'A' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE A 23 " --> pdb=" O SER A 19 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU A 25 " --> pdb=" O GLY A 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR A 26 " --> pdb=" O LYS A 22 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 42 No H-bonds generated for 'chain 'A' and resid 40 through 42' Processing helix chain 'A' and resid 60 through 68 Processing helix chain 'A' and resid 73 through 101 Proline residue: A 87 - end of helix Processing helix chain 'A' and resid 130 through 158 Processing helix chain 'A' and resid 185 through 215 Processing helix chain 'B' and resid 5 through 14 Processing helix chain 'B' and resid 19 through 38 removed outlier: 3.688A pdb=" N ILE B 23 " --> pdb=" O SER B 19 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU B 25 " --> pdb=" O GLY B 21 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N THR B 26 " --> pdb=" O LYS B 22 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 42 No H-bonds generated for 'chain 'B' and resid 40 through 42' Processing helix chain 'B' and resid 60 through 68 Processing helix chain 'B' and resid 73 through 101 Proline residue: B 87 - end of helix Processing helix chain 'B' and resid 130 through 158 Processing helix chain 'B' and resid 185 through 215 Processing helix chain 'C' and resid 5 through 14 Processing helix chain 'C' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE C 23 " --> pdb=" O SER C 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU C 25 " --> pdb=" O GLY C 21 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N THR C 26 " --> pdb=" O LYS C 22 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 42 No H-bonds generated for 'chain 'C' and resid 40 through 42' Processing helix chain 'C' and resid 60 through 68 Processing helix chain 'C' and resid 73 through 101 Proline residue: C 87 - end of helix Processing helix chain 'C' and resid 130 through 158 Processing helix chain 'C' and resid 185 through 215 Processing helix chain 'D' and resid 5 through 14 Processing helix chain 'D' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE D 23 " --> pdb=" O SER D 19 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU D 25 " --> pdb=" O GLY D 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR D 26 " --> pdb=" O LYS D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 42 No H-bonds generated for 'chain 'D' and resid 40 through 42' Processing helix chain 'D' and resid 60 through 68 Processing helix chain 'D' and resid 73 through 101 Proline residue: D 87 - end of helix Processing helix chain 'D' and resid 130 through 158 Processing helix chain 'D' and resid 185 through 215 Processing helix chain 'E' and resid 5 through 14 Processing helix chain 'E' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE E 23 " --> pdb=" O SER E 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU E 25 " --> pdb=" O GLY E 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR E 26 " --> pdb=" O LYS E 22 " (cutoff:3.500A) Processing helix chain 'E' and resid 40 through 42 No H-bonds generated for 'chain 'E' and resid 40 through 42' Processing helix chain 'E' and resid 60 through 68 Processing helix chain 'E' and resid 73 through 101 Proline residue: E 87 - end of helix Processing helix chain 'E' and resid 130 through 158 Processing helix chain 'E' and resid 185 through 215 Processing helix chain 'F' and resid 5 through 14 Processing helix chain 'F' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE F 23 " --> pdb=" O SER F 19 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU F 25 " --> pdb=" O GLY F 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR F 26 " --> pdb=" O LYS F 22 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 42 No H-bonds generated for 'chain 'F' and resid 40 through 42' Processing helix chain 'F' and resid 60 through 68 Processing helix chain 'F' and resid 73 through 101 Proline residue: F 87 - end of helix Processing helix chain 'F' and resid 130 through 158 Processing helix chain 'F' and resid 185 through 215 Processing helix chain 'G' and resid 5 through 14 Processing helix chain 'G' and resid 19 through 38 removed outlier: 3.688A pdb=" N ILE G 23 " --> pdb=" O SER G 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU G 25 " --> pdb=" O GLY G 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR G 26 " --> pdb=" O LYS G 22 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 42 No H-bonds generated for 'chain 'G' and resid 40 through 42' Processing helix chain 'G' and resid 60 through 68 Processing helix chain 'G' and resid 73 through 101 Proline residue: G 87 - end of helix Processing helix chain 'G' and resid 130 through 158 Processing helix chain 'G' and resid 185 through 215 Processing helix chain 'H' and resid 5 through 14 Processing helix chain 'H' and resid 19 through 38 removed outlier: 3.688A pdb=" N ILE H 23 " --> pdb=" O SER H 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU H 25 " --> pdb=" O GLY H 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR H 26 " --> pdb=" O LYS H 22 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 42 No H-bonds generated for 'chain 'H' and resid 40 through 42' Processing helix chain 'H' and resid 60 through 68 Processing helix chain 'H' and resid 73 through 101 Proline residue: H 87 - end of helix Processing helix chain 'H' and resid 130 through 158 Processing helix chain 'H' and resid 185 through 215 Processing helix chain 'I' and resid 5 through 14 Processing helix chain 'I' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE I 23 " --> pdb=" O SER I 19 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU I 25 " --> pdb=" O GLY I 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR I 26 " --> pdb=" O LYS I 22 " (cutoff:3.500A) Processing helix chain 'I' and resid 40 through 42 No H-bonds generated for 'chain 'I' and resid 40 through 42' Processing helix chain 'I' and resid 60 through 68 Processing helix chain 'I' and resid 73 through 101 Proline residue: I 87 - end of helix Processing helix chain 'I' and resid 130 through 158 Processing helix chain 'I' and resid 185 through 215 Processing helix chain 'J' and resid 5 through 14 Processing helix chain 'J' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE J 23 " --> pdb=" O SER J 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU J 25 " --> pdb=" O GLY J 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR J 26 " --> pdb=" O LYS J 22 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 42 No H-bonds generated for 'chain 'J' and resid 40 through 42' Processing helix chain 'J' and resid 60 through 68 Processing helix chain 'J' and resid 73 through 101 Proline residue: J 87 - end of helix Processing helix chain 'J' and resid 130 through 158 Processing helix chain 'J' and resid 185 through 215 Processing helix chain 'K' and resid 5 through 14 Processing helix chain 'K' and resid 19 through 38 removed outlier: 3.690A pdb=" N ILE K 23 " --> pdb=" O SER K 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU K 25 " --> pdb=" O GLY K 21 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N THR K 26 " --> pdb=" O LYS K 22 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 42 No H-bonds generated for 'chain 'K' and resid 40 through 42' Processing helix chain 'K' and resid 60 through 68 Processing helix chain 'K' and resid 73 through 101 Proline residue: K 87 - end of helix Processing helix chain 'K' and resid 130 through 158 Processing helix chain 'K' and resid 185 through 215 Processing helix chain 'L' and resid 5 through 14 Processing helix chain 'L' and resid 19 through 38 removed outlier: 3.689A pdb=" N ILE L 23 " --> pdb=" O SER L 19 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU L 25 " --> pdb=" O GLY L 21 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR L 26 " --> pdb=" O LYS L 22 " (cutoff:3.500A) Processing helix chain 'L' and resid 40 through 42 No H-bonds generated for 'chain 'L' and resid 40 through 42' Processing helix chain 'L' and resid 60 through 68 Processing helix chain 'L' and resid 73 through 101 Proline residue: L 87 - end of helix Processing helix chain 'L' and resid 130 through 158 Processing helix chain 'L' and resid 185 through 215 Processing sheet with id= A, first strand: chain 'A' and resid 166 through 169 Processing sheet with id= B, first strand: chain 'B' and resid 166 through 169 Processing sheet with id= C, first strand: chain 'C' and resid 166 through 169 Processing sheet with id= D, first strand: chain 'D' and resid 166 through 169 Processing sheet with id= E, first strand: chain 'E' and resid 166 through 169 Processing sheet with id= F, first strand: chain 'F' and resid 166 through 169 Processing sheet with id= G, first strand: chain 'G' and resid 166 through 169 Processing sheet with id= H, first strand: chain 'H' and resid 166 through 169 Processing sheet with id= I, first strand: chain 'I' and resid 166 through 169 Processing sheet with id= J, first strand: chain 'J' and resid 166 through 169 Processing sheet with id= K, first strand: chain 'K' and resid 166 through 169 Processing sheet with id= L, first strand: chain 'L' and resid 166 through 169 1224 hydrogen bonds defined for protein. 3636 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: 5.55 Time building geometry restraints manager: 7.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 5424 1.34 - 1.46: 4495 1.46 - 1.58: 9197 1.58 - 1.69: 0 1.69 - 1.81: 240 Bond restraints: 19356 Sorted by residual: bond pdb=" C1 LMT H 303 " pdb=" C2 LMT H 303 " ideal model delta sigma weight residual 1.516 1.566 -0.050 2.00e-02 2.50e+03 6.14e+00 bond pdb=" C1 LMT L 301 " pdb=" C2 LMT L 301 " ideal model delta sigma weight residual 1.516 1.565 -0.049 2.00e-02 2.50e+03 6.10e+00 bond pdb=" C1 LMT A 303 " pdb=" C2 LMT A 303 " ideal model delta sigma weight residual 1.516 1.565 -0.049 2.00e-02 2.50e+03 6.09e+00 bond pdb=" C1 LMT I 303 " pdb=" C2 LMT I 303 " ideal model delta sigma weight residual 1.516 1.565 -0.049 2.00e-02 2.50e+03 6.08e+00 bond pdb=" C1 LMT E 303 " pdb=" C2 LMT E 303 " ideal model delta sigma weight residual 1.516 1.565 -0.049 2.00e-02 2.50e+03 6.06e+00 ... (remaining 19351 not shown) Histogram of bond angle deviations from ideal: 100.19 - 106.96: 480 106.96 - 113.72: 11181 113.72 - 120.49: 7586 120.49 - 127.25: 6565 127.25 - 134.02: 276 Bond angle restraints: 26088 Sorted by residual: angle pdb=" C6 LMT E 303 " pdb=" C7 LMT E 303 " pdb=" C8 LMT E 303 " ideal model delta sigma weight residual 117.26 109.37 7.89 3.00e+00 1.11e-01 6.91e+00 angle pdb=" C6 LMT H 303 " pdb=" C7 LMT H 303 " pdb=" C8 LMT H 303 " ideal model delta sigma weight residual 117.26 109.38 7.88 3.00e+00 1.11e-01 6.90e+00 angle pdb=" C6 LMT A 303 " pdb=" C7 LMT A 303 " pdb=" C8 LMT A 303 " ideal model delta sigma weight residual 117.26 109.40 7.86 3.00e+00 1.11e-01 6.86e+00 angle pdb=" C6 LMT I 303 " pdb=" C7 LMT I 303 " pdb=" C8 LMT I 303 " ideal model delta sigma weight residual 117.26 109.41 7.85 3.00e+00 1.11e-01 6.85e+00 angle pdb=" C6 LMT C 305 " pdb=" C7 LMT C 305 " pdb=" C8 LMT C 305 " ideal model delta sigma weight residual 117.26 109.41 7.85 3.00e+00 1.11e-01 6.85e+00 ... (remaining 26083 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.01: 10251 16.01 - 32.02: 717 32.02 - 48.03: 228 48.03 - 64.04: 48 64.04 - 80.05: 24 Dihedral angle restraints: 11268 sinusoidal: 4632 harmonic: 6636 Sorted by residual: dihedral pdb=" CB GLU I 209 " pdb=" CG GLU I 209 " pdb=" CD GLU I 209 " pdb=" OE1 GLU I 209 " ideal model delta sinusoidal sigma weight residual 0.00 -80.05 80.05 1 3.00e+01 1.11e-03 8.82e+00 dihedral pdb=" CB GLU L 209 " pdb=" CG GLU L 209 " pdb=" CD GLU L 209 " pdb=" OE1 GLU L 209 " ideal model delta sinusoidal sigma weight residual 0.00 -80.04 80.04 1 3.00e+01 1.11e-03 8.82e+00 dihedral pdb=" CB GLU D 209 " pdb=" CG GLU D 209 " pdb=" CD GLU D 209 " pdb=" OE1 GLU D 209 " ideal model delta sinusoidal sigma weight residual 0.00 -80.03 80.03 1 3.00e+01 1.11e-03 8.82e+00 ... (remaining 11265 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 1450 0.025 - 0.049: 969 0.049 - 0.074: 328 0.074 - 0.098: 122 0.098 - 0.123: 71 Chirality restraints: 2940 Sorted by residual: chirality pdb=" CA PRO K 185 " pdb=" N PRO K 185 " pdb=" C PRO K 185 " pdb=" CB PRO K 185 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.79e-01 chirality pdb=" CA PRO L 185 " pdb=" N PRO L 185 " pdb=" C PRO L 185 " pdb=" CB PRO L 185 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.76e-01 chirality pdb=" CA PRO A 185 " pdb=" N PRO A 185 " pdb=" C PRO A 185 " pdb=" CB PRO A 185 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.75e-01 ... (remaining 2937 not shown) Planarity restraints: 3084 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR I 65 " 0.011 2.00e-02 2.50e+03 6.14e-03 7.54e-01 pdb=" CG TYR I 65 " -0.011 2.00e-02 2.50e+03 pdb=" CD1 TYR I 65 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 TYR I 65 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR I 65 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR I 65 " 0.001 2.00e-02 2.50e+03 pdb=" CZ TYR I 65 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR I 65 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 65 " 0.011 2.00e-02 2.50e+03 6.02e-03 7.25e-01 pdb=" CG TYR B 65 " -0.011 2.00e-02 2.50e+03 pdb=" CD1 TYR B 65 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR B 65 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR B 65 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR B 65 " 0.002 2.00e-02 2.50e+03 pdb=" CZ TYR B 65 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR B 65 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR G 65 " -0.011 2.00e-02 2.50e+03 6.00e-03 7.20e-01 pdb=" CG TYR G 65 " 0.011 2.00e-02 2.50e+03 pdb=" CD1 TYR G 65 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 TYR G 65 " 0.004 2.00e-02 2.50e+03 pdb=" CE1 TYR G 65 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR G 65 " -0.002 2.00e-02 2.50e+03 pdb=" CZ TYR G 65 " -0.002 2.00e-02 2.50e+03 pdb=" OH TYR G 65 " -0.003 2.00e-02 2.50e+03 ... (remaining 3081 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 396 2.69 - 3.24: 18710 3.24 - 3.80: 30392 3.80 - 4.35: 40502 4.35 - 4.90: 65905 Nonbonded interactions: 155905 Sorted by model distance: nonbonded pdb=" O ILE H 71 " pdb=" OH TYR H 158 " model vdw 2.140 2.440 nonbonded pdb=" O ILE I 71 " pdb=" OH TYR I 158 " model vdw 2.140 2.440 nonbonded pdb=" O ILE J 71 " pdb=" OH TYR J 158 " model vdw 2.140 2.440 nonbonded pdb=" O ILE G 71 " pdb=" OH TYR G 158 " model vdw 2.140 2.440 nonbonded pdb=" O ILE D 71 " pdb=" OH TYR D 158 " model vdw 2.140 2.440 ... (remaining 155900 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' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'B' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'C' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'D' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'E' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'F' and (resid 4 through 217 or (resid 301 and (name C2 or name C3 or nam \ e C4 or name C5 or name C6 or name C7 or name C8 )) or resid 303 through 304)) selection = (chain 'G' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'H' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'I' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'J' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'K' and (resid 4 through 217 or resid 301 or resid 303 through 304)) selection = (chain 'L' and (resid 4 through 217 or (resid 301 and (name C2 or name C3 or nam \ e C4 or name C5 or name C6 or name C7 or name C8 )) or resid 303 through 304)) } 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: 3.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 16.880 Check model and map are aligned: 0.280 Set scattering table: 0.190 Process input model: 51.230 Find NCS groups from input model: 1.490 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:11.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 84.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8805 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.050 19356 Z= 0.378 Angle : 0.877 7.887 26088 Z= 0.366 Chirality : 0.039 0.123 2940 Planarity : 0.003 0.021 3084 Dihedral : 13.419 80.046 6864 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 1.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.38 % Allowed : 6.55 % Favored : 91.07 % 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: 1.49 (0.17), residues: 2208 helix: 1.53 (0.12), residues: 1524 sheet: 2.44 (0.43), residues: 132 loop : -0.86 (0.27), residues: 552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 24 HIS 0.002 0.001 HIS E 73 PHE 0.014 0.002 PHE K 51 TYR 0.011 0.002 TYR I 65 ARG 0.002 0.000 ARG B 165 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 350 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 302 time to evaluate : 2.349 Fit side-chains REVERT: B 94 HIS cc_start: 0.7281 (t-90) cc_final: 0.6977 (t-90) REVERT: C 94 HIS cc_start: 0.7221 (t-90) cc_final: 0.6972 (t-90) REVERT: D 32 ARG cc_start: 0.8939 (mtm180) cc_final: 0.8714 (mtm180) REVERT: F 94 HIS cc_start: 0.7203 (t-90) cc_final: 0.6912 (t-90) REVERT: I 94 HIS cc_start: 0.7248 (t-90) cc_final: 0.6996 (t-90) REVERT: J 94 HIS cc_start: 0.7177 (t-90) cc_final: 0.6902 (t-90) outliers start: 48 outliers final: 13 residues processed: 335 average time/residue: 1.1865 time to fit residues: 452.6230 Evaluate side-chains 273 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 260 time to evaluate : 2.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 182 optimal weight: 0.7980 chunk 163 optimal weight: 7.9990 chunk 90 optimal weight: 20.0000 chunk 55 optimal weight: 8.9990 chunk 110 optimal weight: 0.6980 chunk 87 optimal weight: 1.9990 chunk 169 optimal weight: 0.5980 chunk 65 optimal weight: 0.9990 chunk 102 optimal weight: 3.9990 chunk 126 optimal weight: 0.3980 chunk 196 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- 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: 0.8766 moved from start: 0.1324 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 19356 Z= 0.176 Angle : 0.525 5.728 26088 Z= 0.286 Chirality : 0.039 0.149 2940 Planarity : 0.003 0.019 3084 Dihedral : 9.230 58.044 2810 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 2.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 1.34 % Allowed : 11.61 % Favored : 87.05 % 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: 3.10 (0.17), residues: 2208 helix: 2.99 (0.12), residues: 1524 sheet: 2.54 (0.40), residues: 132 loop : -0.97 (0.25), residues: 552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 134 HIS 0.002 0.001 HIS L 94 PHE 0.020 0.002 PHE H 31 TYR 0.012 0.002 TYR D 155 ARG 0.003 0.000 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 294 time to evaluate : 1.756 Fit side-chains REVERT: E 94 HIS cc_start: 0.7201 (t-90) cc_final: 0.6915 (t-90) REVERT: F 94 HIS cc_start: 0.7222 (t-90) cc_final: 0.7013 (t-90) REVERT: G 94 HIS cc_start: 0.7169 (t-90) cc_final: 0.6906 (t-90) REVERT: H 94 HIS cc_start: 0.7197 (t-90) cc_final: 0.6901 (t-90) REVERT: K 94 HIS cc_start: 0.7248 (t-90) cc_final: 0.7026 (t-90) REVERT: L 94 HIS cc_start: 0.7173 (t-90) cc_final: 0.6903 (t-90) outliers start: 27 outliers final: 15 residues processed: 306 average time/residue: 1.0912 time to fit residues: 382.8778 Evaluate side-chains 269 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 254 time to evaluate : 2.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 209 GLU Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 209 GLU Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 147 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 109 optimal weight: 6.9990 chunk 60 optimal weight: 2.9990 chunk 163 optimal weight: 6.9990 chunk 133 optimal weight: 1.9990 chunk 54 optimal weight: 5.9990 chunk 196 optimal weight: 2.9990 chunk 212 optimal weight: 0.9980 chunk 175 optimal weight: 2.9990 chunk 194 optimal weight: 0.6980 chunk 66 optimal weight: 0.9980 chunk 157 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: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 GLN E 57 GLN G 57 GLN J 57 GLN ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8800 moved from start: 0.1656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 19356 Z= 0.256 Angle : 0.549 6.553 26088 Z= 0.300 Chirality : 0.042 0.178 2940 Planarity : 0.003 0.017 3084 Dihedral : 8.819 57.850 2798 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 3.12 % Allowed : 12.25 % Favored : 84.62 % 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: 2208 helix: 3.07 (0.12), residues: 1536 sheet: 2.48 (0.42), residues: 132 loop : -0.97 (0.25), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 172 HIS 0.004 0.001 HIS G 73 PHE 0.019 0.002 PHE H 31 TYR 0.017 0.002 TYR B 65 ARG 0.004 0.000 ARG I 98 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 268 time to evaluate : 2.307 Fit side-chains REVERT: C 132 LEU cc_start: 0.7364 (mt) cc_final: 0.7076 (mp) REVERT: D 159 ASP cc_start: 0.7525 (p0) cc_final: 0.7319 (p0) REVERT: E 94 HIS cc_start: 0.7177 (t-90) cc_final: 0.6852 (t-90) REVERT: G 94 HIS cc_start: 0.7184 (t-90) cc_final: 0.6976 (t-90) REVERT: H 94 HIS cc_start: 0.7195 (t-90) cc_final: 0.6965 (t-90) REVERT: H 159 ASP cc_start: 0.7574 (p0) cc_final: 0.7356 (p0) REVERT: J 132 LEU cc_start: 0.7435 (mt) cc_final: 0.7132 (mp) REVERT: K 159 ASP cc_start: 0.7561 (p0) cc_final: 0.7356 (p0) REVERT: L 94 HIS cc_start: 0.7155 (t-90) cc_final: 0.6889 (t-90) outliers start: 63 outliers final: 24 residues processed: 309 average time/residue: 0.9938 time to fit residues: 351.6174 Evaluate side-chains 286 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 262 time to evaluate : 1.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain K residue 86 THR Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain L residue 5 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 194 optimal weight: 0.7980 chunk 147 optimal weight: 1.9990 chunk 101 optimal weight: 0.7980 chunk 21 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 131 optimal weight: 0.5980 chunk 197 optimal weight: 0.9990 chunk 208 optimal weight: 7.9990 chunk 103 optimal weight: 0.9990 chunk 186 optimal weight: 1.9990 chunk 56 optimal weight: 3.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8774 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 : 0.003 0.038 19356 Z= 0.189 Angle : 0.519 7.536 26088 Z= 0.275 Chirality : 0.040 0.170 2940 Planarity : 0.002 0.017 3084 Dihedral : 8.135 55.733 2798 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 2.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.13 % Favored : 98.87 % Rotamer: Outliers : 2.18 % Allowed : 13.49 % Favored : 84.33 % 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: 3.47 (0.17), residues: 2208 helix: 3.30 (0.12), residues: 1536 sheet: 2.68 (0.42), residues: 132 loop : -1.05 (0.25), residues: 540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP J 133 HIS 0.002 0.000 HIS B 73 PHE 0.017 0.002 PHE A 31 TYR 0.011 0.002 TYR G 158 ARG 0.007 0.000 ARG E 98 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 318 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 274 time to evaluate : 2.305 Fit side-chains REVERT: G 89 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8740 (tt) REVERT: H 94 HIS cc_start: 0.7163 (t-90) cc_final: 0.6956 (t-90) outliers start: 44 outliers final: 23 residues processed: 301 average time/residue: 1.1660 time to fit residues: 400.6978 Evaluate side-chains 287 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 263 time to evaluate : 2.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 209 GLU Chi-restraints excluded: chain A residue 214 LEU Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 173 optimal weight: 0.9980 chunk 118 optimal weight: 3.9990 chunk 3 optimal weight: 1.9990 chunk 155 optimal weight: 0.9990 chunk 86 optimal weight: 0.0570 chunk 178 optimal weight: 0.8980 chunk 144 optimal weight: 0.9990 chunk 0 optimal weight: 30.0000 chunk 106 optimal weight: 0.9990 chunk 187 optimal weight: 1.9990 chunk 52 optimal weight: 0.7980 overall best weight: 0.7500 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8771 moved from start: 0.2030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 19356 Z= 0.182 Angle : 0.513 6.526 26088 Z= 0.272 Chirality : 0.039 0.172 2940 Planarity : 0.003 0.036 3084 Dihedral : 7.706 54.406 2798 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 2.08 % Allowed : 15.53 % Favored : 82.39 % 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: 3.51 (0.17), residues: 2208 helix: 3.45 (0.12), residues: 1536 sheet: 1.40 (0.39), residues: 204 loop : -1.46 (0.25), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 133 HIS 0.002 0.000 HIS G 73 PHE 0.017 0.001 PHE K 31 TYR 0.011 0.002 TYR G 158 ARG 0.009 0.000 ARG E 98 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 270 time to evaluate : 2.544 Fit side-chains REVERT: G 89 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8745 (tt) REVERT: J 89 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8791 (tt) outliers start: 42 outliers final: 26 residues processed: 291 average time/residue: 1.1521 time to fit residues: 381.1752 Evaluate side-chains 286 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 258 time to evaluate : 1.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 86 THR Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 89 LEU Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 70 optimal weight: 3.9990 chunk 188 optimal weight: 0.5980 chunk 41 optimal weight: 1.9990 chunk 122 optimal weight: 0.3980 chunk 51 optimal weight: 1.9990 chunk 208 optimal weight: 0.8980 chunk 173 optimal weight: 2.9990 chunk 96 optimal weight: 2.9990 chunk 17 optimal weight: 1.9990 chunk 69 optimal weight: 0.8980 chunk 109 optimal weight: 3.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8780 moved from start: 0.2091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 19356 Z= 0.208 Angle : 0.524 6.437 26088 Z= 0.278 Chirality : 0.040 0.174 2940 Planarity : 0.003 0.034 3084 Dihedral : 7.729 56.576 2798 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 3.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 2.28 % Allowed : 16.42 % Favored : 81.30 % 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: 3.51 (0.17), residues: 2208 helix: 3.45 (0.12), residues: 1536 sheet: 1.37 (0.39), residues: 204 loop : -1.44 (0.25), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 172 HIS 0.002 0.000 HIS J 73 PHE 0.015 0.002 PHE H 31 TYR 0.013 0.002 TYR J 65 ARG 0.010 0.000 ARG E 98 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 309 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 263 time to evaluate : 2.073 Fit side-chains outliers start: 46 outliers final: 32 residues processed: 284 average time/residue: 1.1909 time to fit residues: 383.4436 Evaluate side-chains 292 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 260 time to evaluate : 2.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 50 ASP Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 93 MET Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 210 LEU Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 50 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 201 optimal weight: 0.0770 chunk 23 optimal weight: 2.9990 chunk 119 optimal weight: 0.9980 chunk 152 optimal weight: 0.9990 chunk 118 optimal weight: 2.9990 chunk 175 optimal weight: 3.9990 chunk 116 optimal weight: 0.6980 chunk 208 optimal weight: 0.4980 chunk 130 optimal weight: 1.9990 chunk 126 optimal weight: 8.9990 chunk 96 optimal weight: 1.9990 overall best weight: 0.6540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8762 moved from start: 0.2222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 19356 Z= 0.173 Angle : 0.504 6.411 26088 Z= 0.266 Chirality : 0.039 0.171 2940 Planarity : 0.003 0.036 3084 Dihedral : 7.437 59.558 2798 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 3.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Rotamer: Outliers : 2.38 % Allowed : 16.72 % Favored : 80.90 % 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: 3.58 (0.17), residues: 2208 helix: 3.52 (0.12), residues: 1536 sheet: 1.41 (0.38), residues: 204 loop : -1.48 (0.24), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP F 133 HIS 0.001 0.000 HIS L 94 PHE 0.015 0.001 PHE I 31 TYR 0.010 0.001 TYR B 158 ARG 0.012 0.000 ARG L 98 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 317 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 269 time to evaluate : 2.074 Fit side-chains REVERT: J 134 TRP cc_start: 0.7639 (m100) cc_final: 0.7437 (m100) outliers start: 48 outliers final: 34 residues processed: 294 average time/residue: 1.2681 time to fit residues: 421.9491 Evaluate side-chains 290 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 256 time to evaluate : 1.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 38 VAL Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 210 LEU Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 128 optimal weight: 2.9990 chunk 83 optimal weight: 0.7980 chunk 124 optimal weight: 2.9990 chunk 62 optimal weight: 0.7980 chunk 40 optimal weight: 2.9990 chunk 132 optimal weight: 0.7980 chunk 141 optimal weight: 0.8980 chunk 102 optimal weight: 2.9990 chunk 19 optimal weight: 7.9990 chunk 163 optimal weight: 7.9990 chunk 189 optimal weight: 0.6980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8770 moved from start: 0.2246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 19356 Z= 0.192 Angle : 0.518 6.442 26088 Z= 0.274 Chirality : 0.040 0.173 2940 Planarity : 0.003 0.042 3084 Dihedral : 7.344 59.309 2798 Min Nonbonded Distance : 2.185 Molprobity Statistics. All-atom Clashscore : 3.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Rotamer: Outliers : 2.03 % Allowed : 17.01 % Favored : 80.95 % 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: 3.57 (0.17), residues: 2208 helix: 3.51 (0.12), residues: 1536 sheet: 1.41 (0.39), residues: 204 loop : -1.46 (0.24), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP G 172 HIS 0.002 0.000 HIS G 73 PHE 0.022 0.002 PHE A 31 TYR 0.012 0.001 TYR G 158 ARG 0.012 0.001 ARG L 98 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 258 time to evaluate : 1.955 Fit side-chains REVERT: D 93 MET cc_start: 0.8052 (ttm) cc_final: 0.7756 (mtp) outliers start: 41 outliers final: 36 residues processed: 280 average time/residue: 1.2351 time to fit residues: 391.1323 Evaluate side-chains 290 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 254 time to evaluate : 2.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 194 PHE Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 210 LEU Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 199 optimal weight: 0.7980 chunk 181 optimal weight: 8.9990 chunk 194 optimal weight: 0.9990 chunk 116 optimal weight: 0.6980 chunk 84 optimal weight: 3.9990 chunk 152 optimal weight: 0.8980 chunk 59 optimal weight: 3.9990 chunk 175 optimal weight: 0.0980 chunk 183 optimal weight: 1.9990 chunk 193 optimal weight: 0.4980 chunk 127 optimal weight: 0.0980 overall best weight: 0.4380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8742 moved from start: 0.2413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 19356 Z= 0.157 Angle : 0.496 6.421 26088 Z= 0.261 Chirality : 0.039 0.169 2940 Planarity : 0.003 0.042 3084 Dihedral : 6.777 57.383 2798 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 3.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 2.33 % Allowed : 16.62 % Favored : 81.05 % 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: 3.67 (0.17), residues: 2208 helix: 3.59 (0.12), residues: 1536 sheet: 1.50 (0.38), residues: 204 loop : -1.51 (0.24), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 133 HIS 0.001 0.000 HIS C 73 PHE 0.021 0.001 PHE K 31 TYR 0.009 0.001 TYR E 158 ARG 0.013 0.000 ARG L 98 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 313 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 266 time to evaluate : 2.150 Fit side-chains REVERT: B 194 PHE cc_start: 0.8175 (t80) cc_final: 0.7871 (t80) REVERT: E 194 PHE cc_start: 0.8179 (t80) cc_final: 0.7883 (t80) REVERT: G 89 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8830 (tt) REVERT: I 194 PHE cc_start: 0.8191 (t80) cc_final: 0.7926 (t80) REVERT: L 194 PHE cc_start: 0.8180 (t80) cc_final: 0.7869 (t80) outliers start: 47 outliers final: 35 residues processed: 291 average time/residue: 1.1898 time to fit residues: 393.0967 Evaluate side-chains 291 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 255 time to evaluate : 2.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 210 LEU Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 85 SER Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 205 optimal weight: 1.9990 chunk 125 optimal weight: 0.9990 chunk 97 optimal weight: 1.9990 chunk 142 optimal weight: 2.9990 chunk 215 optimal weight: 1.9990 chunk 198 optimal weight: 9.9990 chunk 171 optimal weight: 9.9990 chunk 17 optimal weight: 0.8980 chunk 132 optimal weight: 0.7980 chunk 105 optimal weight: 0.8980 chunk 136 optimal weight: 7.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8782 moved from start: 0.2298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 19356 Z= 0.238 Angle : 0.541 6.486 26088 Z= 0.286 Chirality : 0.041 0.176 2940 Planarity : 0.003 0.049 3084 Dihedral : 6.908 56.101 2796 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 3.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 1.88 % Allowed : 17.01 % Favored : 81.10 % 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: 3.55 (0.17), residues: 2208 helix: 3.48 (0.12), residues: 1548 sheet: 1.43 (0.39), residues: 204 loop : -1.60 (0.24), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP C 172 HIS 0.002 0.000 HIS J 73 PHE 0.025 0.002 PHE I 31 TYR 0.015 0.002 TYR B 65 ARG 0.013 0.001 ARG J 98 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4416 Ramachandran restraints generated. 2208 Oldfield, 0 Emsley, 2208 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 290 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 252 time to evaluate : 2.147 Fit side-chains REVERT: G 89 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8818 (tt) outliers start: 38 outliers final: 35 residues processed: 275 average time/residue: 1.2293 time to fit residues: 382.8976 Evaluate side-chains 285 residues out of total 2016 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 249 time to evaluate : 2.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 THR Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 210 LEU Chi-restraints excluded: chain B residue 5 THR Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 147 GLU Chi-restraints excluded: chain C residue 5 THR Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 147 GLU Chi-restraints excluded: chain D residue 5 THR Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 210 LEU Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain F residue 5 THR Chi-restraints excluded: chain F residue 147 GLU Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain G residue 147 GLU Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 147 GLU Chi-restraints excluded: chain H residue 210 LEU Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 85 SER Chi-restraints excluded: chain I residue 147 GLU Chi-restraints excluded: chain J residue 5 THR Chi-restraints excluded: chain J residue 38 VAL Chi-restraints excluded: chain J residue 147 GLU Chi-restraints excluded: chain K residue 38 VAL Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain L residue 38 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 216 random chunks: chunk 182 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 chunk 158 optimal weight: 0.7980 chunk 25 optimal weight: 1.9990 chunk 47 optimal weight: 2.9990 chunk 171 optimal weight: 8.9990 chunk 71 optimal weight: 0.9990 chunk 176 optimal weight: 0.2980 chunk 21 optimal weight: 2.9990 chunk 31 optimal weight: 0.0070 chunk 150 optimal weight: 0.9990 overall best weight: 0.6202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.138183 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3160 r_free = 0.3160 target = 0.083699 restraints weight = 26017.429| |-----------------------------------------------------------------------------| r_work (start): 0.3079 rms_B_bonded: 1.83 r_work: 0.2933 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2820 rms_B_bonded: 3.49 restraints_weight: 0.2500 r_work (final): 0.2820 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8981 moved from start: 0.2426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 19356 Z= 0.181 Angle : 0.515 6.441 26088 Z= 0.273 Chirality : 0.039 0.171 2940 Planarity : 0.003 0.048 3084 Dihedral : 6.553 57.392 2796 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 3.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 2.18 % Allowed : 16.96 % Favored : 80.85 % 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: 3.64 (0.17), residues: 2208 helix: 3.55 (0.12), residues: 1548 sheet: 1.44 (0.39), residues: 204 loop : -1.61 (0.24), residues: 456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP F 133 HIS 0.002 0.000 HIS G 73 PHE 0.025 0.001 PHE I 31 TYR 0.013 0.001 TYR E 158 ARG 0.013 0.001 ARG F 98 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7183.54 seconds wall clock time: 127 minutes 44.72 seconds (7664.72 seconds total)