Starting phenix.real_space_refine on Sat Feb 17 13:12:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.53 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7xj0_33214/02_2024/7xj0_33214_updated.pdb" } resolution = 2.53 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= 0.172 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 4 5.49 5 S 116 5.16 5 C 12441 2.51 5 N 3069 2.21 5 O 3149 1.98 5 F 12 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ASP 166": "OD1" <-> "OD2" Residue "B PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 214": "OE1" <-> "OE2" Residue "B ARG 225": "NH1" <-> "NH2" Residue "B ASP 288": "OD1" <-> "OD2" Residue "B GLU 308": "OE1" <-> "OE2" Residue "B PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 319": "NH1" <-> "NH2" Residue "B ASP 340": "OD1" <-> "OD2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "B PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 464": "NH1" <-> "NH2" Residue "B GLU 501": "OE1" <-> "OE2" Residue "B TYR 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 567": "NH1" <-> "NH2" Residue "B GLU 631": "OE1" <-> "OE2" Residue "B GLU 679": "OE1" <-> "OE2" Residue "B GLU 682": "OE1" <-> "OE2" Residue "B GLU 687": "OE1" <-> "OE2" Residue "B GLU 689": "OE1" <-> "OE2" Residue "B ARG 690": "NH1" <-> "NH2" Residue "B ARG 693": "NH1" <-> "NH2" Residue "B GLU 704": "OE1" <-> "OE2" Residue "B ARG 733": "NH1" <-> "NH2" Residue "B ASP 752": "OD1" <-> "OD2" Residue "C ASP 166": "OD1" <-> "OD2" Residue "C PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 214": "OE1" <-> "OE2" Residue "C ARG 225": "NH1" <-> "NH2" Residue "C ASP 288": "OD1" <-> "OD2" Residue "C GLU 308": "OE1" <-> "OE2" Residue "C PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 319": "NH1" <-> "NH2" Residue "C ARG 337": "NH1" <-> "NH2" Residue "C ASP 340": "OD1" <-> "OD2" Residue "C ARG 369": "NH1" <-> "NH2" Residue "C PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 464": "NH1" <-> "NH2" Residue "C GLU 501": "OE1" <-> "OE2" Residue "C TYR 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 567": "NH1" <-> "NH2" Residue "C GLU 631": "OE1" <-> "OE2" Residue "C GLU 679": "OE1" <-> "OE2" Residue "C GLU 682": "OE1" <-> "OE2" Residue "C GLU 687": "OE1" <-> "OE2" Residue "C GLU 689": "OE1" <-> "OE2" Residue "C ARG 690": "NH1" <-> "NH2" Residue "C ARG 693": "NH1" <-> "NH2" Residue "C GLU 704": "OE1" <-> "OE2" Residue "C ARG 733": "NH1" <-> "NH2" Residue "A ASP 166": "OD1" <-> "OD2" Residue "A PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A ARG 225": "NH1" <-> "NH2" Residue "A ASP 288": "OD1" <-> "OD2" Residue "A GLU 308": "OE1" <-> "OE2" Residue "A PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 319": "NH1" <-> "NH2" Residue "A ARG 337": "NH1" <-> "NH2" Residue "A ASP 340": "OD1" <-> "OD2" Residue "A ARG 369": "NH1" <-> "NH2" Residue "A PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 464": "NH1" <-> "NH2" Residue "A GLU 501": "OE1" <-> "OE2" Residue "A TYR 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 567": "NH1" <-> "NH2" Residue "A GLU 679": "OE1" <-> "OE2" Residue "A GLU 682": "OE1" <-> "OE2" Residue "A GLU 687": "OE1" <-> "OE2" Residue "A GLU 689": "OE1" <-> "OE2" Residue "A ARG 690": "NH1" <-> "NH2" Residue "A ARG 693": "NH1" <-> "NH2" Residue "A GLU 704": "OE1" <-> "OE2" Residue "A ARG 733": "NH1" <-> "NH2" Residue "D ASP 166": "OD1" <-> "OD2" Residue "D PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 214": "OE1" <-> "OE2" Residue "D ARG 225": "NH1" <-> "NH2" Residue "D ASP 288": "OD1" <-> "OD2" Residue "D GLU 308": "OE1" <-> "OE2" Residue "D PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 319": "NH1" <-> "NH2" Residue "D ARG 337": "NH1" <-> "NH2" Residue "D ASP 340": "OD1" <-> "OD2" Residue "D ARG 369": "NH1" <-> "NH2" Residue "D PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 464": "NH1" <-> "NH2" Residue "D GLU 501": "OE1" <-> "OE2" Residue "D TYR 544": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 567": "NH1" <-> "NH2" Residue "D GLU 679": "OE1" <-> "OE2" Residue "D GLU 682": "OE1" <-> "OE2" Residue "D GLU 687": "OE1" <-> "OE2" Residue "D GLU 689": "OE1" <-> "OE2" Residue "D ARG 690": "NH1" <-> "NH2" Residue "D ARG 693": "NH1" <-> "NH2" Residue "D GLU 704": "OE1" <-> "OE2" Residue "D ARG 733": "NH1" <-> "NH2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 18791 Number of models: 1 Model: "" Number of chains: 8 Chain: "B" Number of atoms: 4591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 608, 4591 Classifications: {'peptide': 608} Incomplete info: {'truncation_to_alanine': 93} Link IDs: {'PTRANS': 13, 'TRANS': 594} Chain breaks: 4 Unresolved non-hydrogen bonds: 367 Unresolved non-hydrogen angles: 451 Unresolved non-hydrogen dihedrals: 301 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 7, 'TRP:plan': 1, 'ASP:plan': 11, 'PHE:plan': 2, 'GLU:plan': 26, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 249 Chain: "C" Number of atoms: 4583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 608, 4583 Classifications: {'peptide': 608} Incomplete info: {'truncation_to_alanine': 96} Link IDs: {'PTRANS': 13, 'TRANS': 594} Chain breaks: 4 Unresolved non-hydrogen bonds: 375 Unresolved non-hydrogen angles: 462 Unresolved non-hydrogen dihedrals: 306 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 8, 'TRP:plan': 1, 'ASP:plan': 12, 'PHE:plan': 2, 'GLU:plan': 26, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 255 Chain: "A" Number of atoms: 4575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4575 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 94} Link IDs: {'PTRANS': 13, 'TRANS': 592} Chain breaks: 4 Unresolved non-hydrogen bonds: 366 Unresolved non-hydrogen angles: 452 Unresolved non-hydrogen dihedrals: 298 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 7, 'TRP:plan': 1, 'ASP:plan': 12, 'PHE:plan': 2, 'GLU:plan': 27, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 251 Chain: "D" Number of atoms: 4572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4572 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 94} Link IDs: {'PTRANS': 13, 'TRANS': 592} Chain breaks: 3 Unresolved non-hydrogen bonds: 369 Unresolved non-hydrogen angles: 455 Unresolved non-hydrogen dihedrals: 301 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 6, 'TRP:plan': 1, 'ASP:plan': 12, 'PHE:plan': 2, 'GLU:plan': 27, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 253 Chain: "B" Number of atoms: 117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 117 Unusual residues: {'6OU': 5, 'EQK': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 161 Unresolved non-hydrogen angles: 187 Unresolved non-hydrogen dihedrals: 163 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 4, '6OU:plan-3': 5} Unresolved non-hydrogen planarities: 40 Chain: "C" Number of atoms: 117 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 117 Unusual residues: {'6OU': 5, 'EQK': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 161 Unresolved non-hydrogen angles: 187 Unresolved non-hydrogen dihedrals: 163 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'6OU:plan-2': 4, '6OU:plan-3': 5} Unresolved non-hydrogen planarities: 36 Chain: "A" Number of atoms: 131 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 131 Unusual residues: {'6OU': 6, 'EQK': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 196 Unresolved non-hydrogen angles: 228 Unresolved non-hydrogen dihedrals: 198 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 5, '6OU:plan-3': 6} Unresolved non-hydrogen planarities: 48 Chain: "D" Number of atoms: 105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 105 Unusual residues: {'6OU': 4, 'EQK': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 124 Unresolved non-hydrogen angles: 144 Unresolved non-hydrogen dihedrals: 126 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'6OU:plan-2': 3, '6OU:plan-3': 4} Unresolved non-hydrogen planarities: 28 Time building chain proxies: 9.78, per 1000 atoms: 0.52 Number of scatterers: 18791 At special positions: 0 Unit cell: (127.92, 127.92, 123.76, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 116 16.00 P 4 15.00 F 12 9.00 O 3149 8.00 N 3069 7.00 C 12441 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 612 " - pdb=" SG CYS A 619 " distance=2.84 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: 7.70 Conformation dependent library (CDL) restraints added in 3.6 seconds 4776 Ramachandran restraints generated. 2388 Oldfield, 0 Emsley, 2388 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4632 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 120 helices and 4 sheets defined 59.3% alpha, 2.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.74 Creating SS restraints... Processing helix chain 'B' and resid 119 through 129 Processing helix chain 'B' and resid 133 through 147 Processing helix chain 'B' and resid 155 through 161 Processing helix chain 'B' and resid 171 through 177 Processing helix chain 'B' and resid 183 through 196 removed outlier: 3.584A pdb=" N ARG B 188 " --> pdb=" O LYS B 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 204 Processing helix chain 'B' and resid 218 through 224 Processing helix chain 'B' and resid 228 through 236 Processing helix chain 'B' and resid 265 through 271 Processing helix chain 'B' and resid 275 through 283 Processing helix chain 'B' and resid 299 through 306 Processing helix chain 'B' and resid 310 through 313 No H-bonds generated for 'chain 'B' and resid 310 through 313' Processing helix chain 'B' and resid 317 through 327 Processing helix chain 'B' and resid 332 through 335 No H-bonds generated for 'chain 'B' and resid 332 through 335' Processing helix chain 'B' and resid 344 through 350 Processing helix chain 'B' and resid 354 through 361 Processing helix chain 'B' and resid 403 through 409 Processing helix chain 'B' and resid 416 through 421 removed outlier: 3.794A pdb=" N LEU B 420 " --> pdb=" O ARG B 416 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N THR B 421 " --> pdb=" O HIS B 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 416 through 421' Processing helix chain 'B' and resid 423 through 460 removed outlier: 3.801A pdb=" N THR B 427 " --> pdb=" O GLU B 423 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LYS B 438 " --> pdb=" O LYS B 434 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N HIS B 439 " --> pdb=" O LYS B 435 " (cutoff:3.500A) Processing helix chain 'B' and resid 482 through 506 Processing helix chain 'B' and resid 521 through 541 Processing helix chain 'B' and resid 545 through 563 removed outlier: 3.667A pdb=" N LEU B 548 " --> pdb=" O LYS B 545 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N CYS B 550 " --> pdb=" O TYR B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 565 through 568 Processing helix chain 'B' and resid 570 through 585 Processing helix chain 'B' and resid 587 through 607 Processing helix chain 'B' and resid 625 through 637 Processing helix chain 'B' and resid 651 through 666 Processing helix chain 'B' and resid 669 through 684 Processing helix chain 'B' and resid 688 through 706 Processing helix chain 'B' and resid 709 through 715 Processing helix chain 'C' and resid 119 through 129 Processing helix chain 'C' and resid 133 through 147 Processing helix chain 'C' and resid 155 through 161 Processing helix chain 'C' and resid 171 through 177 Processing helix chain 'C' and resid 183 through 196 removed outlier: 3.584A pdb=" N ARG C 188 " --> pdb=" O LYS C 184 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 204 Processing helix chain 'C' and resid 218 through 224 Processing helix chain 'C' and resid 228 through 236 Processing helix chain 'C' and resid 265 through 271 Processing helix chain 'C' and resid 275 through 283 Processing helix chain 'C' and resid 299 through 306 Processing helix chain 'C' and resid 310 through 313 No H-bonds generated for 'chain 'C' and resid 310 through 313' Processing helix chain 'C' and resid 317 through 327 Processing helix chain 'C' and resid 332 through 335 No H-bonds generated for 'chain 'C' and resid 332 through 335' Processing helix chain 'C' and resid 344 through 350 Processing helix chain 'C' and resid 354 through 361 Processing helix chain 'C' and resid 403 through 409 Processing helix chain 'C' and resid 416 through 421 removed outlier: 3.921A pdb=" N LEU C 420 " --> pdb=" O ARG C 416 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N THR C 421 " --> pdb=" O HIS C 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 416 through 421' Processing helix chain 'C' and resid 423 through 460 removed outlier: 3.657A pdb=" N THR C 427 " --> pdb=" O GLU C 423 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N LYS C 438 " --> pdb=" O LYS C 434 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N HIS C 439 " --> pdb=" O LYS C 435 " (cutoff:3.500A) Processing helix chain 'C' and resid 482 through 506 Processing helix chain 'C' and resid 521 through 541 Processing helix chain 'C' and resid 545 through 563 removed outlier: 3.522A pdb=" N CYS C 550 " --> pdb=" O TYR C 547 " (cutoff:3.500A) Processing helix chain 'C' and resid 565 through 568 Processing helix chain 'C' and resid 570 through 585 Processing helix chain 'C' and resid 587 through 607 Processing helix chain 'C' and resid 627 through 636 removed outlier: 3.590A pdb=" N GLU C 631 " --> pdb=" O ASP C 627 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N LEU C 632 " --> pdb=" O ALA C 628 " (cutoff:3.500A) Processing helix chain 'C' and resid 651 through 666 Processing helix chain 'C' and resid 669 through 684 Processing helix chain 'C' and resid 688 through 706 Processing helix chain 'C' and resid 709 through 715 Processing helix chain 'A' and resid 119 through 129 Processing helix chain 'A' and resid 133 through 147 Processing helix chain 'A' and resid 155 through 161 Processing helix chain 'A' and resid 171 through 177 Processing helix chain 'A' and resid 183 through 196 removed outlier: 3.584A pdb=" N ARG A 188 " --> pdb=" O LYS A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 204 Processing helix chain 'A' and resid 218 through 224 Processing helix chain 'A' and resid 228 through 236 Processing helix chain 'A' and resid 265 through 271 Processing helix chain 'A' and resid 275 through 283 Processing helix chain 'A' and resid 299 through 306 Processing helix chain 'A' and resid 310 through 313 No H-bonds generated for 'chain 'A' and resid 310 through 313' Processing helix chain 'A' and resid 317 through 327 Processing helix chain 'A' and resid 332 through 335 No H-bonds generated for 'chain 'A' and resid 332 through 335' Processing helix chain 'A' and resid 344 through 350 Processing helix chain 'A' and resid 354 through 361 Processing helix chain 'A' and resid 403 through 409 Processing helix chain 'A' and resid 416 through 421 removed outlier: 3.720A pdb=" N LEU A 420 " --> pdb=" O ARG A 416 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N THR A 421 " --> pdb=" O HIS A 417 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 416 through 421' Processing helix chain 'A' and resid 423 through 460 removed outlier: 3.667A pdb=" N THR A 427 " --> pdb=" O GLU A 423 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LYS A 438 " --> pdb=" O LYS A 434 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N HIS A 439 " --> pdb=" O LYS A 435 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 506 Processing helix chain 'A' and resid 521 through 541 Processing helix chain 'A' and resid 545 through 563 removed outlier: 3.522A pdb=" N CYS A 550 " --> pdb=" O TYR A 547 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 568 Processing helix chain 'A' and resid 570 through 585 Processing helix chain 'A' and resid 587 through 607 Processing helix chain 'A' and resid 625 through 637 Processing helix chain 'A' and resid 651 through 666 Processing helix chain 'A' and resid 669 through 684 Processing helix chain 'A' and resid 688 through 706 Processing helix chain 'A' and resid 709 through 715 Processing helix chain 'D' and resid 119 through 129 Processing helix chain 'D' and resid 133 through 147 Processing helix chain 'D' and resid 155 through 161 Processing helix chain 'D' and resid 171 through 177 Processing helix chain 'D' and resid 183 through 196 removed outlier: 3.584A pdb=" N ARG D 188 " --> pdb=" O LYS D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 204 Processing helix chain 'D' and resid 218 through 224 Processing helix chain 'D' and resid 228 through 236 Processing helix chain 'D' and resid 265 through 271 Processing helix chain 'D' and resid 275 through 283 Processing helix chain 'D' and resid 299 through 306 Processing helix chain 'D' and resid 310 through 313 No H-bonds generated for 'chain 'D' and resid 310 through 313' Processing helix chain 'D' and resid 317 through 327 Processing helix chain 'D' and resid 332 through 335 No H-bonds generated for 'chain 'D' and resid 332 through 335' Processing helix chain 'D' and resid 344 through 350 Processing helix chain 'D' and resid 354 through 361 Processing helix chain 'D' and resid 403 through 409 Processing helix chain 'D' and resid 416 through 420 removed outlier: 3.904A pdb=" N LEU D 420 " --> pdb=" O ARG D 416 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 416 through 420' Processing helix chain 'D' and resid 423 through 460 removed outlier: 3.802A pdb=" N THR D 427 " --> pdb=" O GLU D 423 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LYS D 438 " --> pdb=" O LYS D 434 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N HIS D 439 " --> pdb=" O LYS D 435 " (cutoff:3.500A) Processing helix chain 'D' and resid 482 through 506 Processing helix chain 'D' and resid 521 through 541 Processing helix chain 'D' and resid 545 through 563 removed outlier: 3.522A pdb=" N CYS D 550 " --> pdb=" O TYR D 547 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 568 Processing helix chain 'D' and resid 570 through 585 Processing helix chain 'D' and resid 587 through 607 Processing helix chain 'D' and resid 625 through 636 Processing helix chain 'D' and resid 651 through 666 Processing helix chain 'D' and resid 669 through 684 Processing helix chain 'D' and resid 688 through 706 Processing helix chain 'D' and resid 709 through 715 Processing sheet with id= A, first strand: chain 'B' and resid 385 through 391 Processing sheet with id= B, first strand: chain 'C' and resid 385 through 391 removed outlier: 3.522A pdb=" N SER C 388 " --> pdb=" O ILE C 734 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 385 through 391 Processing sheet with id= D, first strand: chain 'D' and resid 385 through 391 960 hydrogen bonds defined for protein. 2691 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: 5.17 Time building geometry restraints manager: 8.23 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.09 - 1.41: 7843 1.41 - 1.73: 11140 1.73 - 2.04: 188 2.04 - 2.36: 0 2.36 - 2.68: 1 Bond restraints: 19172 Sorted by residual: bond pdb=" C PRO D 613 " pdb=" N LYS D 617 " ideal model delta sigma weight residual 1.332 2.681 -1.349 1.40e-02 5.10e+03 9.29e+03 bond pdb=" C20 EQK A1506 " pdb=" S01 EQK A1506 " ideal model delta sigma weight residual 1.732 1.435 0.297 2.00e-02 2.50e+03 2.21e+02 bond pdb=" C25 EQK A1506 " pdb=" S01 EQK A1506 " ideal model delta sigma weight residual 1.727 1.467 0.260 2.00e-02 2.50e+03 1.69e+02 bond pdb=" C20 EQK B1406 " pdb=" S01 EQK B1406 " ideal model delta sigma weight residual 1.732 1.496 0.236 2.00e-02 2.50e+03 1.40e+02 bond pdb=" C20 EQK C1101 " pdb=" S01 EQK C1101 " ideal model delta sigma weight residual 1.732 1.496 0.236 2.00e-02 2.50e+03 1.39e+02 ... (remaining 19167 not shown) Histogram of bond angle deviations from ideal: 70.68 - 92.53: 2 92.53 - 114.38: 11680 114.38 - 136.24: 14302 136.24 - 158.09: 1 158.09 - 179.94: 4 Bond angle restraints: 25989 Sorted by residual: angle pdb=" O PRO D 613 " pdb=" C PRO D 613 " pdb=" N LYS D 617 " ideal model delta sigma weight residual 122.64 70.68 51.96 1.35e+00 5.49e-01 1.48e+03 angle pdb=" CA PRO D 613 " pdb=" C PRO D 613 " pdb=" N LYS D 617 " ideal model delta sigma weight residual 116.70 142.82 -26.12 2.07e+00 2.33e-01 1.59e+02 angle pdb=" CA ASP C 627 " pdb=" CB ASP C 627 " pdb=" CG ASP C 627 " ideal model delta sigma weight residual 112.60 119.94 -7.34 1.00e+00 1.00e+00 5.39e+01 angle pdb=" C LEU C 630 " pdb=" N GLU C 631 " pdb=" CA GLU C 631 " ideal model delta sigma weight residual 120.28 129.55 -9.27 1.34e+00 5.57e-01 4.78e+01 angle pdb=" C20 EQK A1506 " pdb=" S01 EQK A1506 " pdb=" C25 EQK A1506 " ideal model delta sigma weight residual 88.77 109.41 -20.64 3.00e+00 1.11e-01 4.73e+01 ... (remaining 25984 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.16: 10825 35.16 - 70.31: 429 70.31 - 105.47: 33 105.47 - 140.63: 6 140.63 - 175.78: 1 Dihedral angle restraints: 11294 sinusoidal: 4165 harmonic: 7129 Sorted by residual: dihedral pdb=" CA PRO D 613 " pdb=" C PRO D 613 " pdb=" N LYS D 617 " pdb=" CA LYS D 617 " ideal model delta harmonic sigma weight residual -180.00 -64.48 -115.52 0 5.00e+00 4.00e-02 5.34e+02 dihedral pdb=" CB CYS A 612 " pdb=" SG CYS A 612 " pdb=" SG CYS A 619 " pdb=" CB CYS A 619 " ideal model delta sinusoidal sigma weight residual -86.00 -156.67 70.67 1 1.00e+01 1.00e-02 6.42e+01 dihedral pdb=" N TRP B 380 " pdb=" C TRP B 380 " pdb=" CA TRP B 380 " pdb=" CB TRP B 380 " ideal model delta harmonic sigma weight residual 122.80 137.72 -14.92 0 2.50e+00 1.60e-01 3.56e+01 ... (remaining 11291 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.136: 2871 0.136 - 0.272: 166 0.272 - 0.408: 17 0.408 - 0.543: 3 0.543 - 0.679: 4 Chirality restraints: 3061 Sorted by residual: chirality pdb=" CA TRP B 380 " pdb=" N TRP B 380 " pdb=" C TRP B 380 " pdb=" CB TRP B 380 " both_signs ideal model delta sigma weight residual False 2.51 1.83 0.68 2.00e-01 2.50e+01 1.15e+01 chirality pdb=" CA TRP C 380 " pdb=" N TRP C 380 " pdb=" C TRP C 380 " pdb=" CB TRP C 380 " both_signs ideal model delta sigma weight residual False 2.51 1.83 0.68 2.00e-01 2.50e+01 1.14e+01 chirality pdb=" CA TRP D 380 " pdb=" N TRP D 380 " pdb=" C TRP D 380 " pdb=" CB TRP D 380 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.13e+01 ... (remaining 3058 not shown) Planarity restraints: 3169 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO D 613 " -0.156 2.00e-02 2.50e+03 1.84e-01 3.37e+02 pdb=" C PRO D 613 " 0.313 2.00e-02 2.50e+03 pdb=" O PRO D 613 " -0.093 2.00e-02 2.50e+03 pdb=" N LYS D 617 " -0.064 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C16 EQK A1506 " -0.078 2.00e-02 2.50e+03 4.61e-02 4.25e+01 pdb=" C20 EQK A1506 " 0.076 2.00e-02 2.50e+03 pdb=" C22 EQK A1506 " 0.001 2.00e-02 2.50e+03 pdb=" C25 EQK A1506 " 0.026 2.00e-02 2.50e+03 pdb=" C26 EQK A1506 " 0.003 2.00e-02 2.50e+03 pdb=" N09 EQK A1506 " -0.020 2.00e-02 2.50e+03 pdb=" N10 EQK A1506 " -0.048 2.00e-02 2.50e+03 pdb=" S01 EQK A1506 " 0.040 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C14 EQK A1506 " -0.020 2.00e-02 2.50e+03 3.75e-02 2.82e+01 pdb=" C15 EQK A1506 " 0.004 2.00e-02 2.50e+03 pdb=" C16 EQK A1506 " 0.080 2.00e-02 2.50e+03 pdb=" C17 EQK A1506 " 0.020 2.00e-02 2.50e+03 pdb=" C20 EQK A1506 " -0.062 2.00e-02 2.50e+03 pdb=" C21 EQK A1506 " -0.006 2.00e-02 2.50e+03 pdb=" C24 EQK A1506 " -0.001 2.00e-02 2.50e+03 pdb=" N08 EQK A1506 " -0.016 2.00e-02 2.50e+03 ... (remaining 3166 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.74: 2970 2.74 - 3.28: 18731 3.28 - 3.82: 32455 3.82 - 4.36: 41523 4.36 - 4.90: 68142 Nonbonded interactions: 163821 Sorted by model distance: nonbonded pdb=" OH TYR C 382 " pdb=" OD1 ASN D 220 " model vdw 2.206 2.440 nonbonded pdb=" O VAL D 596 " pdb=" C31 EQK D1101 " model vdw 2.214 3.340 nonbonded pdb=" OG SER C 620 " pdb=" O GLN C 646 " model vdw 2.235 2.440 nonbonded pdb=" O VAL B 596 " pdb=" C31 EQK B1406 " model vdw 2.238 3.340 nonbonded pdb=" ND2 ASN D 298 " pdb=" OG1 THR D 336 " model vdw 2.240 2.520 ... (remaining 163816 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 118 through 713 or (resid 714 and (name N or name CA or na \ me C or name O or name CB )) or resid 715 through 754 or (resid 1503 and (name C \ 37 or name C38 or name C39 or name C40 or name C41 or name C42 or name C43 or na \ me C44 or name C45 or name C46 or name C47 or name C48 or name C49)) or (resid 1 \ 504 and (name C37 or name C38 or name C39 or name C40 or name C41 or name C42 or \ name C43 or name C44 or name C45 or name C46 or name C47)) or (resid 1505 and ( \ name C36 or name C37 or name C38 or name C39 or name C40 or name C41 or name C42 \ or name C43 or name C44 or name C45 or name C46 or name C47 or name C48 or name \ C49)))) selection = (chain 'B' and (resid 118 through 334 or (resid 335 and (name N or name CA or na \ me C or name O or name CB )) or resid 336 through 614 or resid 618 through 749 o \ r (resid 750 through 752 and (name N or name CA or name C or name O or name CB ) \ ) or resid 753 through 754 or (resid 1403 and (name C37 or name C38 or name C39 \ or name C40 or name C41 or name C42 or name C43 or name C44 or name C45 or name \ C46 or name C47 or name C48 or name C49)) or (resid 1404 and (name C37 or name C \ 38 or name C39 or name C40 or name C41 or name C42 or name C43 or name C44 or na \ me C45 or name C46 or name C47)) or (resid 1405 and (name C36 or name C37 or nam \ e C38 or name C39 or name C40 or name C41 or name C42 or name C43 or name C44 or \ name C45 or name C46 or name C47 or name C48 or name C49)))) selection = (chain 'C' and (resid 118 through 417 or (resid 418 and (name N or name CA or na \ me C or name O or name CB )) or resid 419 through 614 or resid 618 through 754 o \ r resid 1103 or (resid 1104 and (name C37 or name C38 or name C39 or name C40 or \ name C41 or name C42 or name C43 or name C44 or name C45 or name C46 or name C4 \ 7)) or resid 1105)) selection = (chain 'D' and (resid 118 through 749 or (resid 750 through 752 and (name N or n \ ame CA or name C or name O or name CB )) or resid 753 through 754 or (resid 1103 \ and (name C37 or name C38 or name C39 or name C40 or name C41 or name C42 or na \ me C43 or name C44 or name C45 or name C46 or name C47 or name C48 or name C49)) \ or (resid 1104 and (name C37 or name C38 or name C39 or name C40 or name C41 or \ name C42 or name C43 or name C44 or name C45 or name C46 or name C47)) or (resi \ d 1105 and (name C36 or name C37 or name C38 or name C39 or name C40 or name C41 \ or name C42 or name C43 or name C44 or name C45 or name C46 or name C47 or name \ C48 or name C49)))) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.370 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: 0.020 Extract box with map and model: 8.180 Check model and map are aligned: 0.270 Set scattering table: 0.170 Process input model: 49.640 Find NCS groups from input model: 1.660 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.750 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7331 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 : 0.020 1.349 19172 Z= 1.302 Angle : 1.359 51.961 25989 Z= 0.766 Chirality : 0.078 0.679 3061 Planarity : 0.007 0.184 3169 Dihedral : 18.349 175.784 6659 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 19.02 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.95 % Favored : 93.01 % Rotamer: Outliers : 6.56 % Allowed : 13.86 % Favored : 79.59 % Cbeta Deviations : 0.73 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.52 (0.14), residues: 2388 helix: -1.91 (0.10), residues: 1602 sheet: -3.05 (0.44), residues: 68 loop : -2.87 (0.19), residues: 718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.004 TRP B 380 HIS 0.014 0.003 HIS D 301 PHE 0.027 0.004 PHE D 633 TYR 0.053 0.005 TYR A 260 ARG 0.004 0.001 ARG D 729 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4776 Ramachandran restraints generated. 2388 Oldfield, 0 Emsley, 2388 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4776 Ramachandran restraints generated. 2388 Oldfield, 0 Emsley, 2388 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 402 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 288 time to evaluate : 1.996 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 159 MET cc_start: 0.5445 (mmt) cc_final: 0.5139 (mmp) REVERT: B 173 MET cc_start: 0.6645 (mtt) cc_final: 0.5797 (mtm) REVERT: B 179 ILE cc_start: 0.5661 (OUTLIER) cc_final: 0.5460 (pp) REVERT: B 327 ARG cc_start: 0.7016 (tpp80) cc_final: 0.6790 (tpp-160) REVERT: B 340 ASP cc_start: 0.7528 (t70) cc_final: 0.7084 (t0) REVERT: B 371 ARG cc_start: 0.6985 (OUTLIER) cc_final: 0.6448 (ttt180) REVERT: B 426 HIS cc_start: 0.7818 (t70) cc_final: 0.7577 (t-90) REVERT: B 434 LYS cc_start: 0.7918 (mttt) cc_final: 0.7714 (mttp) REVERT: B 495 MET cc_start: 0.7287 (mtm) cc_final: 0.7080 (mtt) REVERT: B 545 LYS cc_start: 0.7369 (mmtt) cc_final: 0.7024 (mmtt) REVERT: B 555 MET cc_start: 0.8114 (tmm) cc_final: 0.7727 (tmm) REVERT: B 677 MET cc_start: 0.8796 (mtt) cc_final: 0.8521 (mtt) REVERT: B 682 GLU cc_start: 0.7629 (pt0) cc_final: 0.7304 (pp20) REVERT: B 706 MET cc_start: 0.8290 (mtt) cc_final: 0.7908 (mtt) REVERT: C 157 PHE cc_start: 0.4565 (OUTLIER) cc_final: 0.3774 (m-10) REVERT: C 173 MET cc_start: 0.6458 (mtt) cc_final: 0.5712 (mtm) REVERT: C 214 GLU cc_start: 0.5591 (tt0) cc_final: 0.4797 (mp0) REVERT: C 340 ASP cc_start: 0.7361 (t70) cc_final: 0.6894 (t0) REVERT: C 419 MET cc_start: 0.8532 (mtm) cc_final: 0.8103 (mtm) REVERT: C 492 ILE cc_start: 0.7692 (pt) cc_final: 0.7402 (mt) REVERT: C 540 TYR cc_start: 0.7760 (t80) cc_final: 0.7533 (t80) REVERT: C 555 MET cc_start: 0.8008 (tmm) cc_final: 0.7681 (tmm) REVERT: C 574 MET cc_start: 0.8382 (mtp) cc_final: 0.8173 (mtp) REVERT: C 610 GLU cc_start: 0.7401 (mt-10) cc_final: 0.7139 (mt-10) REVERT: C 677 MET cc_start: 0.8699 (mtt) cc_final: 0.8438 (mtt) REVERT: C 682 GLU cc_start: 0.7508 (pt0) cc_final: 0.7205 (pp20) REVERT: C 706 MET cc_start: 0.8372 (mtt) cc_final: 0.7852 (mtt) REVERT: A 157 PHE cc_start: 0.4528 (OUTLIER) cc_final: 0.3976 (m-10) REVERT: A 173 MET cc_start: 0.6850 (mtt) cc_final: 0.6294 (mtm) REVERT: A 179 ILE cc_start: 0.5650 (OUTLIER) cc_final: 0.5348 (pp) REVERT: A 214 GLU cc_start: 0.5790 (tt0) cc_final: 0.5465 (tt0) REVERT: A 337 ARG cc_start: 0.7157 (mtp85) cc_final: 0.6801 (mtp85) REVERT: A 340 ASP cc_start: 0.7422 (t70) cc_final: 0.6926 (t0) REVERT: A 366 LYS cc_start: 0.5642 (OUTLIER) cc_final: 0.4562 (ptpp) REVERT: A 419 MET cc_start: 0.8309 (mtm) cc_final: 0.7960 (mtm) REVERT: A 434 LYS cc_start: 0.7948 (mttt) cc_final: 0.7736 (mttp) REVERT: A 540 TYR cc_start: 0.7747 (t80) cc_final: 0.7524 (t80) REVERT: A 555 MET cc_start: 0.8009 (tmm) cc_final: 0.7667 (tmm) REVERT: A 677 MET cc_start: 0.8763 (mtt) cc_final: 0.8412 (mtt) REVERT: A 682 GLU cc_start: 0.7714 (pt0) cc_final: 0.7448 (pp20) REVERT: A 689 GLU cc_start: 0.8055 (tt0) cc_final: 0.7784 (tt0) REVERT: D 157 PHE cc_start: 0.4308 (OUTLIER) cc_final: 0.4103 (m-10) REVERT: D 159 MET cc_start: 0.5476 (mmt) cc_final: 0.5212 (mmp) REVERT: D 214 GLU cc_start: 0.5638 (tt0) cc_final: 0.4707 (mp0) REVERT: D 340 ASP cc_start: 0.7563 (t70) cc_final: 0.7114 (t0) REVERT: D 366 LYS cc_start: 0.5671 (OUTLIER) cc_final: 0.4777 (ttpp) REVERT: D 540 TYR cc_start: 0.7471 (t80) cc_final: 0.7234 (t80) REVERT: D 677 MET cc_start: 0.8685 (mtt) cc_final: 0.8428 (mtt) REVERT: D 682 GLU cc_start: 0.7769 (pt0) cc_final: 0.7429 (pp20) REVERT: D 689 GLU cc_start: 0.7993 (tt0) cc_final: 0.7709 (tt0) REVERT: D 706 MET cc_start: 0.8400 (mtt) cc_final: 0.8072 (mtt) outliers start: 114 outliers final: 49 residues processed: 380 average time/residue: 1.1527 time to fit residues: 497.2659 Evaluate side-chains 302 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 245 time to evaluate : 1.919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 179 ILE Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 264 THR Chi-restraints excluded: chain B residue 306 VAL Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 374 SER Chi-restraints excluded: chain B residue 398 THR Chi-restraints excluded: chain B residue 402 SER Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 612 CYS Chi-restraints excluded: chain B residue 631 GLU Chi-restraints excluded: chain B residue 635 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 157 PHE Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 183 THR Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 293 ASP Chi-restraints excluded: chain C residue 306 VAL Chi-restraints excluded: chain C residue 378 THR Chi-restraints excluded: chain C residue 380 TRP Chi-restraints excluded: chain C residue 402 SER Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 427 THR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain C residue 631 GLU Chi-restraints excluded: chain C residue 635 LEU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 183 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain A residue 264 THR Chi-restraints excluded: chain A residue 306 VAL Chi-restraints excluded: chain A residue 366 LYS Chi-restraints excluded: chain A residue 378 THR Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 421 THR Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain D residue 157 PHE Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain D residue 306 VAL Chi-restraints excluded: chain D residue 366 LYS Chi-restraints excluded: chain D residue 377 PHE Chi-restraints excluded: chain D residue 378 THR Chi-restraints excluded: chain D residue 380 TRP Chi-restraints excluded: chain D residue 398 THR Chi-restraints excluded: chain D residue 402 SER Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 635 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 202 optimal weight: 1.9990 chunk 181 optimal weight: 2.9990 chunk 100 optimal weight: 1.9990 chunk 62 optimal weight: 30.0000 chunk 122 optimal weight: 20.0000 chunk 97 optimal weight: 0.9990 chunk 188 optimal weight: 5.9990 chunk 72 optimal weight: 3.9990 chunk 114 optimal weight: 0.8980 chunk 140 optimal weight: 0.9990 chunk 217 optimal weight: 1.9990 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 178 ASN B 284 HIS ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 339 ASN ** B 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 452 ASN B 646 GLN B 647 ASN C 178 ASN C 197 ASN C 284 HIS ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 339 ASN C 346 GLN C 394 ASN C 452 ASN C 646 GLN C 647 ASN A 178 ASN A 197 ASN ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 339 ASN A 452 ASN A 580 GLN A 646 GLN D 178 ASN D 197 ASN ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 339 ASN D 346 GLN D 452 ASN D 580 GLN D 646 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7309 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 19172 Z= 0.300 Angle : 0.633 8.797 25989 Z= 0.330 Chirality : 0.041 0.198 3061 Planarity : 0.005 0.053 3169 Dihedral : 14.744 163.271 3037 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.73 % Favored : 94.27 % Rotamer: Outliers : 3.68 % Allowed : 17.02 % Favored : 79.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.59 (0.16), residues: 2390 helix: -0.32 (0.12), residues: 1608 sheet: -2.81 (0.50), residues: 64 loop : -2.40 (0.20), residues: 718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 380 HIS 0.010 0.002 HIS C 301 PHE 0.018 0.002 PHE D 377 TYR 0.022 0.002 TYR B 451 ARG 0.005 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 284 time to evaluate : 2.079 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 159 MET cc_start: 0.5220 (mmt) cc_final: 0.4894 (mmp) REVERT: B 173 MET cc_start: 0.6089 (mtt) cc_final: 0.5251 (mtm) REVERT: B 320 MET cc_start: 0.8052 (tpp) cc_final: 0.7757 (tpp) REVERT: B 340 ASP cc_start: 0.7542 (t70) cc_final: 0.7054 (t0) REVERT: B 371 ARG cc_start: 0.6755 (OUTLIER) cc_final: 0.5978 (tpt170) REVERT: B 419 MET cc_start: 0.8374 (mtm) cc_final: 0.7827 (mtm) REVERT: B 426 HIS cc_start: 0.7849 (t70) cc_final: 0.7633 (t-90) REVERT: B 499 VAL cc_start: 0.7688 (m) cc_final: 0.7402 (t) REVERT: B 503 ILE cc_start: 0.7973 (mt) cc_final: 0.7747 (mt) REVERT: B 546 GLU cc_start: 0.7567 (mp0) cc_final: 0.7222 (mp0) REVERT: B 645 GLN cc_start: 0.7944 (mm-40) cc_final: 0.7677 (mt0) REVERT: B 677 MET cc_start: 0.8713 (mtt) cc_final: 0.8509 (mtt) REVERT: B 682 GLU cc_start: 0.7388 (pt0) cc_final: 0.7177 (pp20) REVERT: B 693 ARG cc_start: 0.7406 (ttm-80) cc_final: 0.7136 (ttm-80) REVERT: B 706 MET cc_start: 0.8000 (mtt) cc_final: 0.7551 (mtt) REVERT: C 159 MET cc_start: 0.5015 (mmt) cc_final: 0.4794 (mmp) REVERT: C 173 MET cc_start: 0.5869 (mtt) cc_final: 0.5517 (mtt) REVERT: C 179 ILE cc_start: 0.5410 (OUTLIER) cc_final: 0.5207 (pp) REVERT: C 340 ASP cc_start: 0.7481 (t70) cc_final: 0.6938 (t0) REVERT: C 419 MET cc_start: 0.8372 (mtm) cc_final: 0.7904 (mtm) REVERT: C 574 MET cc_start: 0.8278 (mtp) cc_final: 0.8060 (mtp) REVERT: C 610 GLU cc_start: 0.7172 (OUTLIER) cc_final: 0.6956 (mt-10) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8497 (mtt) REVERT: C 693 ARG cc_start: 0.7386 (ttm-80) cc_final: 0.7082 (ttm-80) REVERT: C 706 MET cc_start: 0.7971 (mtt) cc_final: 0.7610 (mtt) REVERT: A 173 MET cc_start: 0.6164 (mtt) cc_final: 0.5726 (mtm) REVERT: A 340 ASP cc_start: 0.7510 (t70) cc_final: 0.6978 (t0) REVERT: A 419 MET cc_start: 0.8080 (mtm) cc_final: 0.7622 (mtm) REVERT: A 677 MET cc_start: 0.8683 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7555 (pt0) cc_final: 0.7217 (pp20) REVERT: D 159 MET cc_start: 0.5562 (mmt) cc_final: 0.5259 (mmp) REVERT: D 173 MET cc_start: 0.6492 (mtm) cc_final: 0.6131 (mtm) REVERT: D 214 GLU cc_start: 0.5363 (tt0) cc_final: 0.4507 (mp0) REVERT: D 320 MET cc_start: 0.8081 (tpp) cc_final: 0.7802 (tpp) REVERT: D 340 ASP cc_start: 0.7546 (t70) cc_final: 0.7079 (t0) REVERT: D 366 LYS cc_start: 0.5923 (OUTLIER) cc_final: 0.4861 (ttpp) REVERT: D 540 TYR cc_start: 0.7538 (t80) cc_final: 0.7313 (t80) REVERT: D 610 GLU cc_start: 0.7295 (mt-10) cc_final: 0.7067 (mt-10) REVERT: D 627 ASP cc_start: 0.7419 (OUTLIER) cc_final: 0.7141 (m-30) REVERT: D 631 GLU cc_start: 0.7478 (pt0) cc_final: 0.7120 (mt-10) REVERT: D 677 MET cc_start: 0.8721 (mtt) cc_final: 0.8484 (mtt) REVERT: D 706 MET cc_start: 0.8111 (mtt) cc_final: 0.7712 (mtt) outliers start: 64 outliers final: 22 residues processed: 331 average time/residue: 1.1591 time to fit residues: 436.0919 Evaluate side-chains 283 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 256 time to evaluate : 1.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 374 SER Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 612 CYS Chi-restraints excluded: chain B residue 631 GLU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 179 ILE Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 421 THR Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 610 GLU Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain C residue 620 SER Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 421 THR Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain D residue 366 LYS Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 121 optimal weight: 10.0000 chunk 67 optimal weight: 20.0000 chunk 181 optimal weight: 9.9990 chunk 148 optimal weight: 0.8980 chunk 60 optimal weight: 30.0000 chunk 218 optimal weight: 0.6980 chunk 235 optimal weight: 1.9990 chunk 194 optimal weight: 4.9990 chunk 216 optimal weight: 1.9990 chunk 74 optimal weight: 5.9990 chunk 175 optimal weight: 0.7980 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 394 ASN B 570 GLN ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS C 570 GLN ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 430 HIS ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7306 moved from start: 0.2033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 19172 Z= 0.268 Angle : 0.573 6.323 25989 Z= 0.302 Chirality : 0.039 0.173 3061 Planarity : 0.004 0.049 3169 Dihedral : 13.430 162.928 2974 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 9.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.90 % Favored : 94.10 % Rotamer: Outliers : 3.68 % Allowed : 17.31 % Favored : 79.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.03 (0.16), residues: 2390 helix: 0.12 (0.13), residues: 1624 sheet: -2.57 (0.44), residues: 74 loop : -2.26 (0.20), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 380 HIS 0.011 0.002 HIS C 301 PHE 0.015 0.002 PHE D 445 TYR 0.021 0.002 TYR A 451 ARG 0.005 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 257 time to evaluate : 2.199 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5667 (mtt) cc_final: 0.4875 (mtm) REVERT: B 320 MET cc_start: 0.8146 (tpp) cc_final: 0.7857 (tpp) REVERT: B 340 ASP cc_start: 0.7514 (t70) cc_final: 0.7105 (t0) REVERT: B 371 ARG cc_start: 0.6727 (OUTLIER) cc_final: 0.6000 (tpt170) REVERT: B 419 MET cc_start: 0.8270 (mtm) cc_final: 0.7658 (mtm) REVERT: B 546 GLU cc_start: 0.7665 (mp0) cc_final: 0.7453 (mp0) REVERT: B 645 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7623 (mt0) REVERT: B 677 MET cc_start: 0.8709 (mtt) cc_final: 0.8493 (mtt) REVERT: B 693 ARG cc_start: 0.7375 (ttm-80) cc_final: 0.7109 (ttm-80) REVERT: B 706 MET cc_start: 0.7959 (mtt) cc_final: 0.7503 (mtt) REVERT: C 159 MET cc_start: 0.5059 (mmt) cc_final: 0.4794 (mmp) REVERT: C 173 MET cc_start: 0.5854 (mtt) cc_final: 0.5547 (mtt) REVERT: C 179 ILE cc_start: 0.5357 (OUTLIER) cc_final: 0.5150 (pp) REVERT: C 340 ASP cc_start: 0.7499 (t70) cc_final: 0.7058 (t0) REVERT: C 371 ARG cc_start: 0.6524 (tpt170) cc_final: 0.6254 (tpt170) REVERT: C 419 MET cc_start: 0.8371 (mtm) cc_final: 0.7751 (mtm) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8504 (mtt) REVERT: C 689 GLU cc_start: 0.7927 (tt0) cc_final: 0.7672 (tt0) REVERT: C 706 MET cc_start: 0.7959 (mtt) cc_final: 0.7623 (mtp) REVERT: A 173 MET cc_start: 0.6045 (mtt) cc_final: 0.5605 (mtm) REVERT: A 179 ILE cc_start: 0.5504 (OUTLIER) cc_final: 0.5290 (pp) REVERT: A 340 ASP cc_start: 0.7591 (t70) cc_final: 0.7037 (t0) REVERT: A 371 ARG cc_start: 0.6331 (tpt170) cc_final: 0.6097 (tpt170) REVERT: A 419 MET cc_start: 0.8063 (mtm) cc_final: 0.7503 (mtm) REVERT: A 495 MET cc_start: 0.7233 (mtm) cc_final: 0.6979 (mtp) REVERT: A 677 MET cc_start: 0.8709 (mtt) cc_final: 0.8497 (mtt) REVERT: A 682 GLU cc_start: 0.7567 (pt0) cc_final: 0.7278 (pp20) REVERT: D 173 MET cc_start: 0.6253 (OUTLIER) cc_final: 0.5921 (mtm) REVERT: D 292 ARG cc_start: 0.7881 (mtp-110) cc_final: 0.7478 (mtp-110) REVERT: D 320 MET cc_start: 0.8068 (tpp) cc_final: 0.7841 (tpp) REVERT: D 340 ASP cc_start: 0.7529 (t70) cc_final: 0.7088 (t0) REVERT: D 434 LYS cc_start: 0.7902 (mmtp) cc_final: 0.7309 (mppt) REVERT: D 610 GLU cc_start: 0.7384 (mt-10) cc_final: 0.7180 (mt-10) REVERT: D 627 ASP cc_start: 0.7494 (OUTLIER) cc_final: 0.7269 (m-30) REVERT: D 631 GLU cc_start: 0.7559 (pt0) cc_final: 0.7190 (mm-30) REVERT: D 706 MET cc_start: 0.8096 (mtt) cc_final: 0.7745 (mtt) outliers start: 64 outliers final: 23 residues processed: 309 average time/residue: 1.2248 time to fit residues: 428.7690 Evaluate side-chains 283 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 255 time to evaluate : 1.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 374 SER Chi-restraints excluded: chain B residue 435 LYS Chi-restraints excluded: chain B residue 612 CYS Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 179 ILE Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 215 optimal weight: 0.5980 chunk 164 optimal weight: 0.9980 chunk 113 optimal weight: 0.9980 chunk 24 optimal weight: 0.6980 chunk 104 optimal weight: 0.8980 chunk 146 optimal weight: 5.9990 chunk 219 optimal weight: 1.9990 chunk 231 optimal weight: 0.0670 chunk 114 optimal weight: 0.9990 chunk 207 optimal weight: 1.9990 chunk 62 optimal weight: 20.0000 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 570 GLN ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 430 HIS A 570 GLN ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 570 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.080 163.299 2963 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 3.80 % Allowed : 18.00 % Favored : 78.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 267 time to evaluate : 1.942 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5628 (mtt) cc_final: 0.4857 (mtm) REVERT: B 320 MET cc_start: 0.8151 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7551 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5958 (tpt170) REVERT: B 419 MET cc_start: 0.8270 (mtm) cc_final: 0.7623 (mtm) REVERT: B 499 VAL cc_start: 0.7603 (m) cc_final: 0.7386 (t) REVERT: B 645 GLN cc_start: 0.7928 (mm-40) cc_final: 0.7642 (mt0) REVERT: B 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7468 (pp20) cc_final: 0.7255 (pp20) REVERT: B 706 MET cc_start: 0.7954 (mtt) cc_final: 0.7442 (mtt) REVERT: C 159 MET cc_start: 0.5065 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7616 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6507 (tpt170) cc_final: 0.6250 (tpt170) REVERT: C 419 MET cc_start: 0.8356 (mtm) cc_final: 0.7949 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7009 (mtp) REVERT: C 677 MET cc_start: 0.8721 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7932 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6006 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7583 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6356 (tpt170) cc_final: 0.6151 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7923 (t70) cc_final: 0.7640 (t-90) REVERT: A 443 LEU cc_start: 0.8495 (tp) cc_final: 0.8264 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6974 (mtp) REVERT: A 677 MET cc_start: 0.8692 (mtt) cc_final: 0.8461 (mtt) REVERT: A 682 GLU cc_start: 0.7524 (pt0) cc_final: 0.7282 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5152 (mmp) REVERT: D 173 MET cc_start: 0.6259 (OUTLIER) cc_final: 0.5965 (mtm) REVERT: D 292 ARG cc_start: 0.7869 (mtp-110) cc_final: 0.7420 (mtp-110) REVERT: D 320 MET cc_start: 0.8063 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7524 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7923 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7381 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7434 (OUTLIER) cc_final: 0.7121 (m-30) REVERT: D 631 GLU cc_start: 0.7460 (pt0) cc_final: 0.7174 (mm-30) REVERT: D 693 ARG cc_start: 0.7415 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7729 (mtt) outliers start: 66 outliers final: 31 residues processed: 321 average time/residue: 1.1456 time to fit residues: 418.6267 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 1.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 193 optimal weight: 0.0870 chunk 131 optimal weight: 8.9990 chunk 3 optimal weight: 7.9990 chunk 172 optimal weight: 0.7980 chunk 95 optimal weight: 0.5980 chunk 197 optimal weight: 0.7980 chunk 160 optimal weight: 0.9980 chunk 0 optimal weight: 30.0000 chunk 118 optimal weight: 4.9990 chunk 208 optimal weight: 0.1980 chunk 58 optimal weight: 5.9990 overall best weight: 0.4958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 346 GLN B 430 HIS B 570 GLN ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.07 % Allowed : 20.18 % Favored : 77.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 295 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 259 time to evaluate : 2.179 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8150 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7468 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5763 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7272 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8493 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7524 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5546 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7414 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 36 outliers final: 31 residues processed: 289 average time/residue: 1.2523 time to fit residues: 409.2854 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 78 optimal weight: 0.0270 chunk 208 optimal weight: 0.5980 chunk 45 optimal weight: 0.5980 chunk 136 optimal weight: 0.3980 chunk 57 optimal weight: 0.7980 chunk 232 optimal weight: 1.9990 chunk 192 optimal weight: 0.0270 chunk 107 optimal weight: 4.9990 chunk 19 optimal weight: 0.7980 chunk 76 optimal weight: 0.0040 chunk 121 optimal weight: 10.0000 overall best weight: 0.2108 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.008 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8149 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7469 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8492 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7522 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7413 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 35 outliers final: 31 residues processed: 288 average time/residue: 1.2423 time to fit residues: 404.2123 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 1.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 223 optimal weight: 0.8980 chunk 26 optimal weight: 3.9990 chunk 132 optimal weight: 3.9990 chunk 169 optimal weight: 0.9990 chunk 131 optimal weight: 20.0000 chunk 195 optimal weight: 1.9990 chunk 129 optimal weight: 0.9990 chunk 231 optimal weight: 0.0870 chunk 144 optimal weight: 2.9990 chunk 141 optimal weight: 7.9990 chunk 106 optimal weight: 0.9980 overall best weight: 0.7962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 1.979 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8149 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7469 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8492 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7522 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7413 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 35 outliers final: 31 residues processed: 288 average time/residue: 1.2755 time to fit residues: 414.3492 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 1.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 143 optimal weight: 0.6980 chunk 92 optimal weight: 2.9990 chunk 138 optimal weight: 1.9990 chunk 69 optimal weight: 9.9990 chunk 45 optimal weight: 0.8980 chunk 44 optimal weight: 0.8980 chunk 147 optimal weight: 0.7980 chunk 157 optimal weight: 4.9990 chunk 114 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 181 optimal weight: 8.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.141 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8149 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7469 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8492 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7522 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7413 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 35 outliers final: 31 residues processed: 288 average time/residue: 1.2790 time to fit residues: 416.7714 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 210 optimal weight: 0.7980 chunk 221 optimal weight: 0.5980 chunk 202 optimal weight: 0.5980 chunk 215 optimal weight: 0.5980 chunk 129 optimal weight: 0.9980 chunk 93 optimal weight: 0.8980 chunk 169 optimal weight: 6.9990 chunk 66 optimal weight: 0.1980 chunk 194 optimal weight: 0.8980 chunk 203 optimal weight: 0.8980 chunk 214 optimal weight: 3.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.184 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8149 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7469 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8492 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7522 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7413 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 35 outliers final: 31 residues processed: 288 average time/residue: 1.2393 time to fit residues: 402.8903 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 1.853 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 141 optimal weight: 7.9990 chunk 227 optimal weight: 1.9990 chunk 139 optimal weight: 1.9990 chunk 108 optimal weight: 0.9980 chunk 158 optimal weight: 1.9990 chunk 239 optimal weight: 0.3980 chunk 220 optimal weight: 2.9990 chunk 190 optimal weight: 0.9980 chunk 19 optimal weight: 1.9990 chunk 147 optimal weight: 2.9990 chunk 116 optimal weight: 0.8980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4780 Ramachandran restraints generated. 2390 Oldfield, 0 Emsley, 2390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.247 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 173 MET cc_start: 0.5622 (mtt) cc_final: 0.4856 (mtm) REVERT: B 320 MET cc_start: 0.8149 (tpp) cc_final: 0.7867 (tpp) REVERT: B 340 ASP cc_start: 0.7552 (t70) cc_final: 0.7110 (t0) REVERT: B 371 ARG cc_start: 0.6690 (OUTLIER) cc_final: 0.5960 (tpt170) REVERT: B 419 MET cc_start: 0.8267 (mtm) cc_final: 0.7623 (mtm) REVERT: B 555 MET cc_start: 0.7371 (tmm) cc_final: 0.6754 (tmm) REVERT: B 645 GLN cc_start: 0.7931 (mm-40) cc_final: 0.7645 (mt0) REVERT: B 677 MET cc_start: 0.8694 (mtt) cc_final: 0.8452 (mtt) REVERT: B 682 GLU cc_start: 0.7469 (pp20) cc_final: 0.7253 (pp20) REVERT: B 706 MET cc_start: 0.7952 (mtt) cc_final: 0.7443 (mtt) REVERT: C 159 MET cc_start: 0.5068 (mmt) cc_final: 0.4827 (mmp) REVERT: C 173 MET cc_start: 0.5762 (mtt) cc_final: 0.5224 (mtm) REVERT: C 340 ASP cc_start: 0.7615 (t70) cc_final: 0.7120 (t0) REVERT: C 371 ARG cc_start: 0.6506 (tpt170) cc_final: 0.6249 (tpt170) REVERT: C 419 MET cc_start: 0.8354 (mtm) cc_final: 0.7950 (mtm) REVERT: C 495 MET cc_start: 0.7273 (mtm) cc_final: 0.7010 (mtp) REVERT: C 677 MET cc_start: 0.8722 (mtt) cc_final: 0.8461 (mtt) REVERT: C 706 MET cc_start: 0.7933 (mtt) cc_final: 0.7589 (mtp) REVERT: A 173 MET cc_start: 0.6004 (mtt) cc_final: 0.5577 (mtm) REVERT: A 179 ILE cc_start: 0.5404 (OUTLIER) cc_final: 0.5150 (pp) REVERT: A 340 ASP cc_start: 0.7581 (t70) cc_final: 0.7006 (t0) REVERT: A 371 ARG cc_start: 0.6357 (tpt170) cc_final: 0.6152 (tpt170) REVERT: A 419 MET cc_start: 0.8082 (mtm) cc_final: 0.7558 (mtm) REVERT: A 426 HIS cc_start: 0.7918 (t70) cc_final: 0.7641 (t-90) REVERT: A 443 LEU cc_start: 0.8492 (tp) cc_final: 0.8262 (tp) REVERT: A 495 MET cc_start: 0.7206 (mtm) cc_final: 0.6973 (mtp) REVERT: A 555 MET cc_start: 0.7349 (tmm) cc_final: 0.6737 (tmm) REVERT: A 677 MET cc_start: 0.8693 (mtt) cc_final: 0.8460 (mtt) REVERT: A 682 GLU cc_start: 0.7522 (pt0) cc_final: 0.7280 (pp20) REVERT: D 159 MET cc_start: 0.5547 (mmt) cc_final: 0.5153 (mmp) REVERT: D 173 MET cc_start: 0.6258 (OUTLIER) cc_final: 0.5967 (mtm) REVERT: D 292 ARG cc_start: 0.7868 (mtp-110) cc_final: 0.7421 (mtp-110) REVERT: D 320 MET cc_start: 0.8059 (tpp) cc_final: 0.7839 (tpp) REVERT: D 340 ASP cc_start: 0.7523 (t70) cc_final: 0.7085 (t0) REVERT: D 434 LYS cc_start: 0.7920 (mmtp) cc_final: 0.7262 (mppt) REVERT: D 610 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7175 (mt-10) REVERT: D 627 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7120 (m-30) REVERT: D 631 GLU cc_start: 0.7464 (pt0) cc_final: 0.7176 (mm-30) REVERT: D 693 ARG cc_start: 0.7413 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: D 706 MET cc_start: 0.8107 (mtt) cc_final: 0.7730 (mtt) outliers start: 35 outliers final: 31 residues processed: 288 average time/residue: 1.2499 time to fit residues: 408.4355 Evaluate side-chains 294 residues out of total 2144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 259 time to evaluate : 2.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 371 ARG Chi-restraints excluded: chain B residue 550 CYS Chi-restraints excluded: chain B residue 576 SER Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain C residue 135 LEU Chi-restraints excluded: chain C residue 167 THR Chi-restraints excluded: chain C residue 171 CYS Chi-restraints excluded: chain C residue 312 THR Chi-restraints excluded: chain C residue 374 SER Chi-restraints excluded: chain C residue 398 THR Chi-restraints excluded: chain C residue 418 GLU Chi-restraints excluded: chain C residue 550 CYS Chi-restraints excluded: chain C residue 576 SER Chi-restraints excluded: chain C residue 612 CYS Chi-restraints excluded: chain A residue 179 ILE Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 288 ASP Chi-restraints excluded: chain A residue 312 THR Chi-restraints excluded: chain A residue 374 SER Chi-restraints excluded: chain A residue 398 THR Chi-restraints excluded: chain A residue 550 CYS Chi-restraints excluded: chain A residue 576 SER Chi-restraints excluded: chain A residue 694 LEU Chi-restraints excluded: chain A residue 705 LYS Chi-restraints excluded: chain D residue 167 THR Chi-restraints excluded: chain D residue 173 MET Chi-restraints excluded: chain D residue 288 ASP Chi-restraints excluded: chain D residue 312 THR Chi-restraints excluded: chain D residue 421 THR Chi-restraints excluded: chain D residue 550 CYS Chi-restraints excluded: chain D residue 576 SER Chi-restraints excluded: chain D residue 627 ASP Chi-restraints excluded: chain D residue 649 LYS Chi-restraints excluded: chain D residue 669 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 151 optimal weight: 0.9990 chunk 202 optimal weight: 0.8980 chunk 58 optimal weight: 4.9990 chunk 175 optimal weight: 3.9990 chunk 28 optimal weight: 0.0470 chunk 52 optimal weight: 0.9980 chunk 190 optimal weight: 0.9980 chunk 79 optimal weight: 0.6980 chunk 195 optimal weight: 0.8980 chunk 24 optimal weight: 0.6980 chunk 35 optimal weight: 0.8980 overall best weight: 0.6478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 430 HIS ** B 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 430 HIS ** A 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 330 ASN A 430 HIS ** A 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 570 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4309 r_free = 0.4309 target = 0.212139 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.147012 restraints weight = 17140.224| |-----------------------------------------------------------------------------| r_work (start): 0.3686 rms_B_bonded: 1.88 r_work: 0.3486 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3364 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.3364 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7579 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 19172 Z= 0.189 Angle : 0.540 6.128 25989 Z= 0.284 Chirality : 0.037 0.163 3061 Planarity : 0.004 0.045 3169 Dihedral : 13.068 163.299 2961 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.61 % Favored : 94.39 % Rotamer: Outliers : 2.01 % Allowed : 20.18 % Favored : 77.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.17), residues: 2390 helix: 0.35 (0.13), residues: 1624 sheet: -2.11 (0.46), residues: 74 loop : -2.18 (0.21), residues: 692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 380 HIS 0.008 0.001 HIS C 301 PHE 0.010 0.001 PHE D 445 TYR 0.024 0.002 TYR B 451 ARG 0.004 0.000 ARG D 693 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7198.95 seconds wall clock time: 128 minutes 59.80 seconds (7739.80 seconds total)