Starting phenix.real_space_refine on Mon Mar 18 16:54:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j94_6204/03_2024/3j94_6204_updated.pdb" } resolution = 4.2 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 ------------------------------------------------------------------------------- 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= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 33 5.49 5 S 93 5.16 5 C 13558 2.51 5 N 3719 2.21 5 O 4106 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 229": "OD1" <-> "OD2" Residue "A PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 246": "OE1" <-> "OE2" Residue "A GLU 299": "OE1" <-> "OE2" Residue "A PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 310": "OE1" <-> "OE2" Residue "A ASP 377": "OD1" <-> "OD2" Residue "A GLU 381": "OE1" <-> "OE2" Residue "A TYR 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 229": "OD1" <-> "OD2" Residue "B TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 571": "OD1" <-> "OD2" Residue "B TYR 611": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 617": "NH1" <-> "NH2" Residue "B GLU 654": "OE1" <-> "OE2" Residue "B PHE 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 229": "OD1" <-> "OD2" Residue "C GLU 312": "OE1" <-> "OE2" Residue "C ARG 315": "NH1" <-> "NH2" Residue "C PHE 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 377": "OD1" <-> "OD2" Residue "C ARG 385": "NH1" <-> "NH2" Residue "C TYR 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 590": "OD1" <-> "OD2" Residue "C GLU 606": "OE1" <-> "OE2" Residue "C ARG 607": "NH1" <-> "NH2" Residue "D PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 299": "OE1" <-> "OE2" Residue "D GLU 311": "OE1" <-> "OE2" Residue "D GLU 312": "OE1" <-> "OE2" Residue "D ASP 571": "OD1" <-> "OD2" Residue "D ASP 591": "OD1" <-> "OD2" Residue "D ASP 603": "OD1" <-> "OD2" Residue "D TYR 611": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 674": "OE1" <-> "OE2" Residue "D GLU 715": "OE1" <-> "OE2" Residue "E PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 229": "OD1" <-> "OD2" Residue "E TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 532": "OD1" <-> "OD2" Residue "E ASP 590": "OD1" <-> "OD2" Residue "E ASP 603": "OD1" <-> "OD2" Residue "E PHE 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 681": "OE1" <-> "OE2" Residue "E ASP 721": "OD1" <-> "OD2" Residue "E PHE 729": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 498": "OD1" <-> "OD2" Residue "F GLU 558": "OE1" <-> "OE2" Residue "F ASP 571": "OD1" <-> "OD2" Residue "F ASP 650": "OD1" <-> "OD2" Residue "F TYR 724": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 21509 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 3559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 490, 3559 Classifications: {'peptide': 490} Incomplete info: {'truncation_to_alanine': 72} Link IDs: {'CIS': 7, 'PCIS': 2, 'PTRANS': 20, 'TRANS': 460} Chain breaks: 2 Unresolved non-hydrogen bonds: 278 Unresolved non-hydrogen angles: 335 Unresolved non-hydrogen dihedrals: 229 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'ASN:plan1': 6, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 12, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 166 Chain: "B" Number of atoms: 3563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 484, 3563 Classifications: {'peptide': 484} Incomplete info: {'truncation_to_alanine': 59} Link IDs: {'CIS': 5, 'PCIS': 3, 'PTRANS': 19, 'TRANS': 456} Chain breaks: 2 Unresolved non-hydrogen bonds: 227 Unresolved non-hydrogen angles: 276 Unresolved non-hydrogen dihedrals: 187 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 6, 'ASP:plan': 4, 'PHE:plan': 2, 'GLU:plan': 8, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 133 Chain: "C" Number of atoms: 3573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3573 Classifications: {'peptide': 488} Incomplete info: {'truncation_to_alanine': 65} Link IDs: {'CIS': 4, 'PCIS': 3, 'PTRANS': 19, 'TRANS': 461} Chain breaks: 2 Unresolved non-hydrogen bonds: 244 Unresolved non-hydrogen angles: 296 Unresolved non-hydrogen dihedrals: 200 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'ASN:plan1': 6, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 8, 'ARG:plan': 7} Unresolved non-hydrogen planarities: 139 Chain: "D" Number of atoms: 3526 Number of conformers: 1 Conformer: "" Number of residues, atoms: 485, 3526 Classifications: {'peptide': 485} Incomplete info: {'truncation_to_alanine': 67} Link IDs: {'CIS': 3, 'PCIS': 3, 'PTRANS': 19, 'TRANS': 459} Chain breaks: 2 Unresolved non-hydrogen bonds: 267 Unresolved non-hydrogen angles: 321 Unresolved non-hydrogen dihedrals: 221 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 3, 'ASP:plan': 4, 'ASN:plan1': 6, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 10, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 160 Chain: "E" Number of atoms: 3529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 482, 3529 Classifications: {'peptide': 482} Incomplete info: {'truncation_to_alanine': 63} Link IDs: {'CIS': 5, 'PCIS': 3, 'PTRANS': 19, 'TRANS': 454} Chain breaks: 3 Unresolved non-hydrogen bonds: 244 Unresolved non-hydrogen angles: 294 Unresolved non-hydrogen dihedrals: 202 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'ASP:plan': 4, 'ASN:plan1': 5, 'HIS:plan': 1, 'PHE:plan': 3, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 138 Chain: "F" Number of atoms: 3418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 466, 3418 Classifications: {'peptide': 466} Incomplete info: {'truncation_to_alanine': 61} Link IDs: {'CIS': 5, 'PCIS': 3, 'PTRANS': 18, 'TRANS': 439} Chain breaks: 2 Unresolved non-hydrogen bonds: 233 Unresolved non-hydrogen angles: 284 Unresolved non-hydrogen dihedrals: 191 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 5, 'HIS:plan': 2, 'PHE:plan': 1, 'GLU:plan': 10, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 122 Chain: "A" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 62 Unusual residues: {'ATP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 11.79, per 1000 atoms: 0.55 Number of scatterers: 21509 At special positions: 0 Unit cell: (142.225, 137.363, 114.266, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 93 16.00 P 33 15.00 O 4106 8.00 N 3719 7.00 C 13558 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATM21258 O5' ATP B 801 .*. O " rejected from bonding due to valence issues. Atom "HETATM21475 O5' ATP E 802 .*. O " rejected from bonding due to valence issues. Atom "HETATM21289 O5' ATP B 802 .*. O " rejected from bonding due to valence issues. Atom "HETATM21351 O5' ATP C 802 .*. O " rejected from bonding due to valence issues. Atom "HETATM21413 O5' ATP D 802 .*. O " rejected from bonding due to valence issues. Atom "HETATM21413 O5' ATP D 802 .*. O " rejected from bonding due to valence issues. Atom "HETATM21258 O5' ATP B 801 .*. O " rejected from bonding due to valence issues. Atom "HETATM21503 O3B ATP F 801 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=40, symmetry=0 Number of additional bonds: simple=40, symmetry=0 Coordination: Other bonds: Time building additional restraints: 9.69 Conformation dependent library (CDL) restraints added in 4.2 seconds 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5360 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 133 helices and 13 sheets defined 50.5% alpha, 9.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.60 Creating SS restraints... Processing helix chain 'A' and resid 224 through 239 Processing helix chain 'A' and resid 243 through 248 Processing helix chain 'A' and resid 266 through 277 Processing helix chain 'A' and resid 297 through 315 removed outlier: 4.352A pdb=" N LEU A 305 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N PHE A 306 " --> pdb=" O ILE A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 349 through 358 Processing helix chain 'A' and resid 381 through 384 No H-bonds generated for 'chain 'A' and resid 381 through 384' Processing helix chain 'A' and resid 400 through 416 Processing helix chain 'A' and resid 426 through 432 Processing helix chain 'A' and resid 438 through 456 Processing helix chain 'A' and resid 480 through 489 Processing helix chain 'A' and resid 497 through 503 Processing helix chain 'A' and resid 512 through 530 Processing helix chain 'A' and resid 549 through 560 removed outlier: 3.891A pdb=" N ALA A 554 " --> pdb=" O THR A 550 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS A 555 " --> pdb=" O ALA A 551 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU A 559 " --> pdb=" O LYS A 555 " (cutoff:3.500A) Processing helix chain 'A' and resid 570 through 573 No H-bonds generated for 'chain 'A' and resid 570 through 573' Processing helix chain 'A' and resid 578 through 594 Processing helix chain 'A' and resid 605 through 609 Processing helix chain 'A' and resid 620 through 631 Processing helix chain 'A' and resid 649 through 655 Processing helix chain 'A' and resid 657 through 660 No H-bonds generated for 'chain 'A' and resid 657 through 660' Processing helix chain 'A' and resid 673 through 683 Processing helix chain 'A' and resid 688 through 698 removed outlier: 3.622A pdb=" N GLN A 696 " --> pdb=" O THR A 692 " (cutoff:3.500A) Processing helix chain 'A' and resid 707 through 718 Processing helix chain 'A' and resid 722 through 735 removed outlier: 3.945A pdb=" N VAL A 726 " --> pdb=" O PRO A 722 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ARG A 727 " --> pdb=" O GLU A 723 " (cutoff:3.500A) Processing helix chain 'B' and resid 225 through 239 removed outlier: 4.365A pdb=" N SER B 237 " --> pdb=" O ARG B 233 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARG B 238 " --> pdb=" O ALA B 234 " (cutoff:3.500A) Processing helix chain 'B' and resid 243 through 248 Processing helix chain 'B' and resid 266 through 277 Processing helix chain 'B' and resid 298 through 316 removed outlier: 4.273A pdb=" N PHE B 306 " --> pdb=" O ILE B 302 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA B 309 " --> pdb=" O LEU B 305 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 358 Processing helix chain 'B' and resid 381 through 384 No H-bonds generated for 'chain 'B' and resid 381 through 384' Processing helix chain 'B' and resid 400 through 416 removed outlier: 3.718A pdb=" N HIS B 410 " --> pdb=" O ILE B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 426 through 432 Processing helix chain 'B' and resid 438 through 456 Processing helix chain 'B' and resid 480 through 487 Processing helix chain 'B' and resid 497 through 501 removed outlier: 4.094A pdb=" N SER B 501 " --> pdb=" O GLU B 497 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 497 through 501' Processing helix chain 'B' and resid 512 through 530 Processing helix chain 'B' and resid 549 through 560 Processing helix chain 'B' and resid 570 through 573 Processing helix chain 'B' and resid 578 through 594 Processing helix chain 'B' and resid 605 through 608 No H-bonds generated for 'chain 'B' and resid 605 through 608' Processing helix chain 'B' and resid 620 through 631 Processing helix chain 'B' and resid 649 through 655 Processing helix chain 'B' and resid 657 through 660 No H-bonds generated for 'chain 'B' and resid 657 through 660' Processing helix chain 'B' and resid 673 through 683 Processing helix chain 'B' and resid 688 through 697 Processing helix chain 'B' and resid 708 through 719 Processing helix chain 'B' and resid 725 through 735 removed outlier: 3.685A pdb=" N GLU B 735 " --> pdb=" O ALA B 731 " (cutoff:3.500A) Processing helix chain 'C' and resid 225 through 239 removed outlier: 3.867A pdb=" N ALA C 234 " --> pdb=" O ILE C 230 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N SER C 237 " --> pdb=" O ARG C 233 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG C 238 " --> pdb=" O ALA C 234 " (cutoff:3.500A) Processing helix chain 'C' and resid 243 through 248 Processing helix chain 'C' and resid 266 through 277 Processing helix chain 'C' and resid 298 through 316 removed outlier: 3.575A pdb=" N ASP C 308 " --> pdb=" O LYS C 304 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ALA C 309 " --> pdb=" O LEU C 305 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU C 310 " --> pdb=" O PHE C 306 " (cutoff:3.500A) Processing helix chain 'C' and resid 330 through 333 No H-bonds generated for 'chain 'C' and resid 330 through 333' Processing helix chain 'C' and resid 348 through 358 removed outlier: 3.641A pdb=" N VAL C 351 " --> pdb=" O ASP C 348 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS C 357 " --> pdb=" O LEU C 354 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE C 358 " --> pdb=" O LEU C 355 " (cutoff:3.500A) Processing helix chain 'C' and resid 381 through 384 No H-bonds generated for 'chain 'C' and resid 381 through 384' Processing helix chain 'C' and resid 400 through 416 removed outlier: 3.756A pdb=" N HIS C 410 " --> pdb=" O ILE C 406 " (cutoff:3.500A) Processing helix chain 'C' and resid 426 through 432 Processing helix chain 'C' and resid 438 through 456 removed outlier: 3.615A pdb=" N VAL C 445 " --> pdb=" O LEU C 441 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER C 450 " --> pdb=" O ARG C 446 " (cutoff:3.500A) Processing helix chain 'C' and resid 480 through 488 Processing helix chain 'C' and resid 499 through 502 No H-bonds generated for 'chain 'C' and resid 499 through 502' Processing helix chain 'C' and resid 512 through 530 Processing helix chain 'C' and resid 549 through 560 Processing helix chain 'C' and resid 578 through 594 Processing helix chain 'C' and resid 605 through 609 Processing helix chain 'C' and resid 620 through 631 Processing helix chain 'C' and resid 649 through 655 Processing helix chain 'C' and resid 657 through 660 No H-bonds generated for 'chain 'C' and resid 657 through 660' Processing helix chain 'C' and resid 673 through 683 Processing helix chain 'C' and resid 688 through 698 Processing helix chain 'C' and resid 707 through 719 removed outlier: 3.522A pdb=" N GLN C 719 " --> pdb=" O GLU C 715 " (cutoff:3.500A) Processing helix chain 'C' and resid 726 through 736 Processing helix chain 'D' and resid 224 through 239 removed outlier: 3.631A pdb=" N ALA D 236 " --> pdb=" O ARG D 232 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N SER D 237 " --> pdb=" O ARG D 233 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ARG D 238 " --> pdb=" O ALA D 234 " (cutoff:3.500A) Processing helix chain 'D' and resid 243 through 248 Processing helix chain 'D' and resid 266 through 277 Processing helix chain 'D' and resid 296 through 315 removed outlier: 3.935A pdb=" N PHE D 306 " --> pdb=" O ILE D 302 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ALA D 309 " --> pdb=" O LEU D 305 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLN D 313 " --> pdb=" O ALA D 309 " (cutoff:3.500A) Processing helix chain 'D' and resid 349 through 356 Processing helix chain 'D' and resid 381 through 384 No H-bonds generated for 'chain 'D' and resid 381 through 384' Processing helix chain 'D' and resid 400 through 416 removed outlier: 3.692A pdb=" N ARG D 413 " --> pdb=" O ILE D 409 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N MET D 414 " --> pdb=" O HIS D 410 " (cutoff:3.500A) Processing helix chain 'D' and resid 426 through 432 Processing helix chain 'D' and resid 438 through 456 removed outlier: 3.595A pdb=" N GLN D 449 " --> pdb=" O VAL D 445 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER D 450 " --> pdb=" O ARG D 446 " (cutoff:3.500A) Processing helix chain 'D' and resid 481 through 487 Processing helix chain 'D' and resid 499 through 501 No H-bonds generated for 'chain 'D' and resid 499 through 501' Processing helix chain 'D' and resid 512 through 530 Processing helix chain 'D' and resid 549 through 560 Processing helix chain 'D' and resid 570 through 573 No H-bonds generated for 'chain 'D' and resid 570 through 573' Processing helix chain 'D' and resid 578 through 594 removed outlier: 3.700A pdb=" N CYS D 582 " --> pdb=" O GLU D 578 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS D 594 " --> pdb=" O ASP D 590 " (cutoff:3.500A) Processing helix chain 'D' and resid 605 through 609 Processing helix chain 'D' and resid 620 through 631 Processing helix chain 'D' and resid 649 through 655 Processing helix chain 'D' and resid 657 through 660 No H-bonds generated for 'chain 'D' and resid 657 through 660' Processing helix chain 'D' and resid 673 through 683 Processing helix chain 'D' and resid 688 through 698 Processing helix chain 'D' and resid 707 through 719 removed outlier: 3.638A pdb=" N GLN D 719 " --> pdb=" O GLU D 715 " (cutoff:3.500A) Processing helix chain 'D' and resid 726 through 735 Processing helix chain 'E' and resid 225 through 239 removed outlier: 4.320A pdb=" N SER E 237 " --> pdb=" O ARG E 233 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ARG E 238 " --> pdb=" O ALA E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 243 through 248 Processing helix chain 'E' and resid 266 through 277 Processing helix chain 'E' and resid 298 through 316 removed outlier: 4.178A pdb=" N PHE E 306 " --> pdb=" O ILE E 302 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA E 309 " --> pdb=" O LEU E 305 " (cutoff:3.500A) Processing helix chain 'E' and resid 349 through 358 Processing helix chain 'E' and resid 381 through 384 No H-bonds generated for 'chain 'E' and resid 381 through 384' Processing helix chain 'E' and resid 400 through 416 removed outlier: 3.682A pdb=" N HIS E 410 " --> pdb=" O ILE E 406 " (cutoff:3.500A) Processing helix chain 'E' and resid 426 through 432 Processing helix chain 'E' and resid 438 through 456 removed outlier: 3.504A pdb=" N GLU E 442 " --> pdb=" O GLY E 438 " (cutoff:3.500A) Processing helix chain 'E' and resid 480 through 487 Processing helix chain 'E' and resid 512 through 529 Processing helix chain 'E' and resid 549 through 560 Processing helix chain 'E' and resid 570 through 573 No H-bonds generated for 'chain 'E' and resid 570 through 573' Processing helix chain 'E' and resid 578 through 594 removed outlier: 3.547A pdb=" N TYR E 593 " --> pdb=" O PHE E 589 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS E 594 " --> pdb=" O ASP E 590 " (cutoff:3.500A) Processing helix chain 'E' and resid 605 through 608 No H-bonds generated for 'chain 'E' and resid 605 through 608' Processing helix chain 'E' and resid 620 through 631 removed outlier: 3.816A pdb=" N LEU E 630 " --> pdb=" O LEU E 626 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS E 631 " --> pdb=" O LEU E 627 " (cutoff:3.500A) Processing helix chain 'E' and resid 649 through 654 Processing helix chain 'E' and resid 657 through 660 No H-bonds generated for 'chain 'E' and resid 657 through 660' Processing helix chain 'E' and resid 673 through 683 Processing helix chain 'E' and resid 688 through 698 Processing helix chain 'E' and resid 707 through 718 Processing helix chain 'E' and resid 722 through 736 removed outlier: 4.292A pdb=" N VAL E 726 " --> pdb=" O PRO E 722 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ARG E 727 " --> pdb=" O GLU E 723 " (cutoff:3.500A) Processing helix chain 'F' and resid 225 through 239 removed outlier: 4.212A pdb=" N SER F 237 " --> pdb=" O ARG F 233 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ARG F 238 " --> pdb=" O ALA F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 244 through 248 Processing helix chain 'F' and resid 266 through 277 Processing helix chain 'F' and resid 298 through 316 removed outlier: 4.025A pdb=" N PHE F 306 " --> pdb=" O ILE F 302 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA F 309 " --> pdb=" O LEU F 305 " (cutoff:3.500A) Processing helix chain 'F' and resid 348 through 358 removed outlier: 3.553A pdb=" N ILE F 358 " --> pdb=" O LEU F 355 " (cutoff:3.500A) Processing helix chain 'F' and resid 400 through 416 removed outlier: 3.642A pdb=" N HIS F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 426 through 432 Processing helix chain 'F' and resid 438 through 456 removed outlier: 3.794A pdb=" N GLU F 442 " --> pdb=" O GLY F 438 " (cutoff:3.500A) Processing helix chain 'F' and resid 499 through 502 No H-bonds generated for 'chain 'F' and resid 499 through 502' Processing helix chain 'F' and resid 512 through 530 removed outlier: 3.703A pdb=" N LEU F 518 " --> pdb=" O VAL F 514 " (cutoff:3.500A) Processing helix chain 'F' and resid 549 through 560 Processing helix chain 'F' and resid 578 through 594 Processing helix chain 'F' and resid 605 through 609 Processing helix chain 'F' and resid 620 through 631 Processing helix chain 'F' and resid 649 through 655 Processing helix chain 'F' and resid 673 through 683 Processing helix chain 'F' and resid 688 through 698 Processing helix chain 'F' and resid 707 through 718 removed outlier: 3.533A pdb=" N GLU F 715 " --> pdb=" O LEU F 711 " (cutoff:3.500A) Processing helix chain 'F' and resid 724 through 735 Processing sheet with id= A, first strand: chain 'A' and resid 391 through 395 removed outlier: 3.650A pdb=" N VAL A 391 " --> pdb=" O GLY A 255 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N ILE A 256 " --> pdb=" O ILE A 367 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N VAL A 369 " --> pdb=" O ILE A 256 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N LEU A 258 " --> pdb=" O VAL A 369 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N GLY A 371 " --> pdb=" O LEU A 258 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N GLY A 260 " --> pdb=" O GLY A 371 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N HIS A 323 " --> pdb=" O LEU A 368 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE A 370 " --> pdb=" O HIS A 323 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ILE A 325 " --> pdb=" O ILE A 370 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N MET A 372 " --> pdb=" O ILE A 325 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N PHE A 327 " --> pdb=" O MET A 372 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 663 through 666 removed outlier: 3.528A pdb=" N LEU A 540 " --> pdb=" O THR A 663 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU A 542 " --> pdb=" O ILE A 665 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N LEU A 640 " --> pdb=" O VAL A 537 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N VAL A 539 " --> pdb=" O LEU A 640 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILE A 642 " --> pdb=" O VAL A 539 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N LEU A 541 " --> pdb=" O ILE A 642 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N GLY A 644 " --> pdb=" O LEU A 541 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N PHE A 564 " --> pdb=" O CYS A 599 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N VAL A 601 " --> pdb=" O PHE A 564 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N LYS A 566 " --> pdb=" O VAL A 601 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 391 through 395 removed outlier: 4.129A pdb=" N VAL B 391 " --> pdb=" O GLY B 255 " (cutoff:3.500A) removed outlier: 7.909A pdb=" N ILE B 256 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N VAL B 369 " --> pdb=" O ILE B 256 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU B 258 " --> pdb=" O VAL B 369 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLY B 371 " --> pdb=" O LEU B 258 " (cutoff:3.500A) removed outlier: 7.205A pdb=" N GLY B 260 " --> pdb=" O GLY B 371 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N THR B 373 " --> pdb=" O GLY B 260 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N HIS B 323 " --> pdb=" O LEU B 368 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N ILE B 370 " --> pdb=" O HIS B 323 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N ILE B 325 " --> pdb=" O ILE B 370 " (cutoff:3.500A) removed outlier: 8.686A pdb=" N MET B 372 " --> pdb=" O ILE B 325 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N PHE B 327 " --> pdb=" O MET B 372 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL B 284 " --> pdb=" O ILE B 326 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N ASP B 328 " --> pdb=" O VAL B 284 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N ASN B 286 " --> pdb=" O ASP B 328 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 663 through 666 removed outlier: 7.535A pdb=" N LEU B 640 " --> pdb=" O VAL B 537 " (cutoff:3.500A) removed outlier: 8.683A pdb=" N VAL B 539 " --> pdb=" O LEU B 640 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE B 642 " --> pdb=" O VAL B 539 " (cutoff:3.500A) removed outlier: 8.370A pdb=" N LEU B 541 " --> pdb=" O ILE B 642 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N GLY B 644 " --> pdb=" O LEU B 541 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N PHE B 564 " --> pdb=" O CYS B 599 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N VAL B 601 " --> pdb=" O PHE B 564 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LYS B 566 " --> pdb=" O VAL B 601 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 391 through 395 removed outlier: 4.020A pdb=" N VAL C 391 " --> pdb=" O GLY C 255 " (cutoff:3.500A) removed outlier: 7.579A pdb=" N ILE C 256 " --> pdb=" O ILE C 367 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N VAL C 369 " --> pdb=" O ILE C 256 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N LEU C 258 " --> pdb=" O VAL C 369 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N GLY C 371 " --> pdb=" O LEU C 258 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N GLY C 260 " --> pdb=" O GLY C 371 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N THR C 373 " --> pdb=" O GLY C 260 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N HIS C 323 " --> pdb=" O LEU C 368 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N ILE C 370 " --> pdb=" O HIS C 323 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N ILE C 325 " --> pdb=" O ILE C 370 " (cutoff:3.500A) removed outlier: 8.421A pdb=" N MET C 372 " --> pdb=" O ILE C 325 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N PHE C 327 " --> pdb=" O MET C 372 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N VAL C 284 " --> pdb=" O ILE C 326 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N ASP C 328 " --> pdb=" O VAL C 284 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N ASN C 286 " --> pdb=" O ASP C 328 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 663 through 666 removed outlier: 6.760A pdb=" N LEU C 640 " --> pdb=" O VAL C 537 " (cutoff:3.500A) removed outlier: 8.103A pdb=" N VAL C 539 " --> pdb=" O LEU C 640 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N ILE C 642 " --> pdb=" O VAL C 539 " (cutoff:3.500A) removed outlier: 7.976A pdb=" N LEU C 541 " --> pdb=" O ILE C 642 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N GLY C 644 " --> pdb=" O LEU C 541 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N PHE C 564 " --> pdb=" O CYS C 599 " (cutoff:3.500A) removed outlier: 7.986A pdb=" N VAL C 601 " --> pdb=" O PHE C 564 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N LYS C 566 " --> pdb=" O VAL C 601 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'D' and resid 391 through 395 removed outlier: 4.400A pdb=" N VAL D 391 " --> pdb=" O GLY D 255 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N ILE D 256 " --> pdb=" O ILE D 367 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N VAL D 369 " --> pdb=" O ILE D 256 " (cutoff:3.500A) removed outlier: 7.416A pdb=" N LEU D 258 " --> pdb=" O VAL D 369 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N GLY D 371 " --> pdb=" O LEU D 258 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLY D 260 " --> pdb=" O GLY D 371 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N THR D 373 " --> pdb=" O GLY D 260 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N HIS D 323 " --> pdb=" O LEU D 368 " (cutoff:3.500A) removed outlier: 8.506A pdb=" N ILE D 370 " --> pdb=" O HIS D 323 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ILE D 325 " --> pdb=" O ILE D 370 " (cutoff:3.500A) removed outlier: 8.684A pdb=" N MET D 372 " --> pdb=" O ILE D 325 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N PHE D 327 " --> pdb=" O MET D 372 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N VAL D 284 " --> pdb=" O ILE D 326 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'D' and resid 663 through 666 removed outlier: 3.506A pdb=" N THR D 663 " --> pdb=" O SER D 538 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N LEU D 640 " --> pdb=" O VAL D 537 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N VAL D 539 " --> pdb=" O LEU D 640 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ILE D 642 " --> pdb=" O VAL D 539 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N LEU D 541 " --> pdb=" O ILE D 642 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLY D 644 " --> pdb=" O LEU D 541 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N PHE D 564 " --> pdb=" O CYS D 599 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N VAL D 601 " --> pdb=" O PHE D 564 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N LYS D 566 " --> pdb=" O VAL D 601 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'E' and resid 391 through 395 removed outlier: 4.272A pdb=" N VAL E 391 " --> pdb=" O GLY E 255 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N ILE E 256 " --> pdb=" O ILE E 367 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N VAL E 369 " --> pdb=" O ILE E 256 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N LEU E 258 " --> pdb=" O VAL E 369 " (cutoff:3.500A) removed outlier: 5.918A pdb=" N GLY E 371 " --> pdb=" O LEU E 258 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N GLY E 260 " --> pdb=" O GLY E 371 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N THR E 373 " --> pdb=" O GLY E 260 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N HIS E 323 " --> pdb=" O LEU E 368 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N ILE E 370 " --> pdb=" O HIS E 323 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE E 325 " --> pdb=" O ILE E 370 " (cutoff:3.500A) removed outlier: 8.493A pdb=" N MET E 372 " --> pdb=" O ILE E 325 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N PHE E 327 " --> pdb=" O MET E 372 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'E' and resid 663 through 666 removed outlier: 6.651A pdb=" N LEU E 640 " --> pdb=" O VAL E 537 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N VAL E 539 " --> pdb=" O LEU E 640 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N ILE E 642 " --> pdb=" O VAL E 539 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N LEU E 541 " --> pdb=" O ILE E 642 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLY E 644 " --> pdb=" O LEU E 541 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N PHE E 564 " --> pdb=" O CYS E 599 " (cutoff:3.500A) removed outlier: 8.590A pdb=" N VAL E 601 " --> pdb=" O PHE E 564 " (cutoff:3.500A) removed outlier: 7.926A pdb=" N LYS E 566 " --> pdb=" O VAL E 601 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'F' and resid 256 through 259 removed outlier: 6.549A pdb=" N VAL F 391 " --> pdb=" O LEU F 257 " (cutoff:3.500A) removed outlier: 7.936A pdb=" N TYR F 259 " --> pdb=" O VAL F 391 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N MET F 393 " --> pdb=" O TYR F 259 " (cutoff:3.500A) No H-bonds generated for sheet with id= K Processing sheet with id= L, first strand: chain 'F' and resid 284 through 286 removed outlier: 4.252A pdb=" N ASP F 328 " --> pdb=" O ASN F 286 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE F 370 " --> pdb=" O ILE F 325 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE F 327 " --> pdb=" O ILE F 370 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N MET F 372 " --> pdb=" O PHE F 327 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'F' and resid 536 through 542 removed outlier: 7.136A pdb=" N LEU F 640 " --> pdb=" O VAL F 537 " (cutoff:3.500A) removed outlier: 8.132A pdb=" N VAL F 539 " --> pdb=" O LEU F 640 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ILE F 642 " --> pdb=" O VAL F 539 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N LEU F 541 " --> pdb=" O ILE F 642 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N GLY F 644 " --> pdb=" O LEU F 541 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N PHE F 564 " --> pdb=" O CYS F 599 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N VAL F 601 " --> pdb=" O PHE F 564 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N LYS F 566 " --> pdb=" O VAL F 601 " (cutoff:3.500A) 952 hydrogen bonds defined for protein. 2790 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: 6.26 Time building geometry restraints manager: 10.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 3851 1.32 - 1.45: 4837 1.45 - 1.57: 12892 1.57 - 1.69: 103 1.69 - 1.82: 156 Bond restraints: 21839 Sorted by residual: bond pdb=" C5 ATP E 801 " pdb=" C6 ATP E 801 " ideal model delta sigma weight residual 1.409 1.517 -0.108 1.00e-02 1.00e+04 1.17e+02 bond pdb=" C4 ATP B 802 " pdb=" C5 ATP B 802 " ideal model delta sigma weight residual 1.388 1.482 -0.094 1.00e-02 1.00e+04 8.84e+01 bond pdb=" C4 ATP C 802 " pdb=" C5 ATP C 802 " ideal model delta sigma weight residual 1.388 1.482 -0.094 1.00e-02 1.00e+04 8.76e+01 bond pdb=" C5 ATP D 802 " pdb=" C6 ATP D 802 " ideal model delta sigma weight residual 1.409 1.501 -0.092 1.00e-02 1.00e+04 8.42e+01 bond pdb=" C5 ATP B 801 " pdb=" C6 ATP B 801 " ideal model delta sigma weight residual 1.409 1.496 -0.087 1.00e-02 1.00e+04 7.59e+01 ... (remaining 21834 not shown) Histogram of bond angle deviations from ideal: 96.64 - 105.79: 802 105.79 - 114.95: 13168 114.95 - 124.10: 15000 124.10 - 133.25: 684 133.25 - 142.40: 42 Bond angle restraints: 29696 Sorted by residual: angle pdb=" PB ATP E 801 " pdb=" O3B ATP E 801 " pdb=" PG ATP E 801 " ideal model delta sigma weight residual 139.87 117.35 22.52 1.00e+00 1.00e+00 5.07e+02 angle pdb=" PB ATP C 801 " pdb=" O3B ATP C 801 " pdb=" PG ATP C 801 " ideal model delta sigma weight residual 139.87 119.20 20.67 1.00e+00 1.00e+00 4.27e+02 angle pdb=" PB ATP F 801 " pdb=" O3B ATP F 801 " pdb=" PG ATP F 801 " ideal model delta sigma weight residual 139.87 119.45 20.42 1.00e+00 1.00e+00 4.17e+02 angle pdb=" PA ATP F 801 " pdb=" O3A ATP F 801 " pdb=" PB ATP F 801 " ideal model delta sigma weight residual 136.83 116.42 20.41 1.00e+00 1.00e+00 4.17e+02 angle pdb=" PB ATP A 801 " pdb=" O3B ATP A 801 " pdb=" PG ATP A 801 " ideal model delta sigma weight residual 139.87 119.52 20.35 1.00e+00 1.00e+00 4.14e+02 ... (remaining 29691 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 11930 17.99 - 35.97: 1082 35.97 - 53.96: 344 53.96 - 71.95: 115 71.95 - 89.93: 47 Dihedral angle restraints: 13518 sinusoidal: 5242 harmonic: 8276 Sorted by residual: dihedral pdb=" CA PRO A 261 " pdb=" C PRO A 261 " pdb=" N PRO A 262 " pdb=" CA PRO A 262 " ideal model delta harmonic sigma weight residual 180.00 135.63 44.37 0 5.00e+00 4.00e-02 7.87e+01 dihedral pdb=" CA GLY B 438 " pdb=" C GLY B 438 " pdb=" N ALA B 439 " pdb=" CA ALA B 439 " ideal model delta harmonic sigma weight residual 180.00 142.87 37.13 0 5.00e+00 4.00e-02 5.51e+01 dihedral pdb=" CA GLY F 438 " pdb=" C GLY F 438 " pdb=" N ALA F 439 " pdb=" CA ALA F 439 " ideal model delta harmonic sigma weight residual 180.00 143.61 36.39 0 5.00e+00 4.00e-02 5.30e+01 ... (remaining 13515 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.101: 3020 0.101 - 0.203: 446 0.203 - 0.304: 55 0.304 - 0.405: 4 0.405 - 0.507: 5 Chirality restraints: 3530 Sorted by residual: chirality pdb=" CB VAL A 525 " pdb=" CA VAL A 525 " pdb=" CG1 VAL A 525 " pdb=" CG2 VAL A 525 " both_signs ideal model delta sigma weight residual False -2.63 -2.12 -0.51 2.00e-01 2.50e+01 6.42e+00 chirality pdb=" CB ILE E 670 " pdb=" CA ILE E 670 " pdb=" CG1 ILE E 670 " pdb=" CG2 ILE E 670 " both_signs ideal model delta sigma weight residual False 2.64 2.16 0.48 2.00e-01 2.50e+01 5.81e+00 chirality pdb=" CG LEU A 444 " pdb=" CB LEU A 444 " pdb=" CD1 LEU A 444 " pdb=" CD2 LEU A 444 " both_signs ideal model delta sigma weight residual False -2.59 -2.15 -0.44 2.00e-01 2.50e+01 4.82e+00 ... (remaining 3527 not shown) Planarity restraints: 3801 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 530 " -0.046 2.00e-02 2.50e+03 9.01e-02 8.11e+01 pdb=" CG ASN C 530 " 0.156 2.00e-02 2.50e+03 pdb=" OD1 ASN C 530 " -0.061 2.00e-02 2.50e+03 pdb=" ND2 ASN C 530 " -0.048 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN D 596 " -0.042 2.00e-02 2.50e+03 8.31e-02 6.90e+01 pdb=" CD GLN D 596 " 0.144 2.00e-02 2.50e+03 pdb=" OE1 GLN D 596 " -0.053 2.00e-02 2.50e+03 pdb=" NE2 GLN D 596 " -0.049 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS B 546 " 0.077 2.00e-02 2.50e+03 6.17e-02 5.70e+01 pdb=" CG HIS B 546 " -0.121 2.00e-02 2.50e+03 pdb=" ND1 HIS B 546 " -0.007 2.00e-02 2.50e+03 pdb=" CD2 HIS B 546 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 HIS B 546 " 0.022 2.00e-02 2.50e+03 pdb=" NE2 HIS B 546 " 0.040 2.00e-02 2.50e+03 ... (remaining 3798 not shown) Histogram of nonbonded interaction distances: 1.26 - 1.99: 16 1.99 - 2.72: 1533 2.72 - 3.44: 34754 3.44 - 4.17: 48944 4.17 - 4.90: 83692 Nonbonded interactions: 168939 Sorted by model distance: nonbonded pdb=" OE1 GLU E 442 " pdb=" O2' ATP E 802 " model vdw 1.261 2.440 nonbonded pdb=" O SER F 547 " pdb=" O2B ATP F 801 " model vdw 1.263 3.040 nonbonded pdb=" OG1 THR F 550 " pdb=" O1B ATP F 801 " model vdw 1.264 2.440 nonbonded pdb=" OE1 GLU B 442 " pdb=" O2' ATP B 802 " model vdw 1.264 2.440 nonbonded pdb=" OG1 THR D 267 " pdb=" O2B ATP D 802 " model vdw 1.264 2.440 ... (remaining 168934 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 217 through 222 or (resid 223 and (name N or name CA or na \ me C or name O or name CB )) or resid 224 or (resid 225 and (name N or name CA o \ r name C or name O or name CB )) or resid 226 through 230 or (resid 231 through \ 234 and (name N or name CA or name C or name O or name CB )) or resid 235 throug \ h 251 or (resid 252 and (name N or name CA or name C or name O or name CB )) or \ resid 253 through 267 or (resid 268 through 270 and (name N or name CA or name C \ or name O or name CB )) or resid 271 through 293 or (resid 294 through 295 and \ (name N or name CA or name C or name O or name CB )) or resid 296 through 302 or \ (resid 303 and (name N or name CA or name C or name O or name CB )) or resid 30 \ 4 through 305 or (resid 306 through 307 and (name N or name CA or name C or name \ O or name CB )) or resid 308 through 314 or (resid 315 and (name N or name CA o \ r name C or name O or name CB )) or resid 316 through 321 or (resid 322 and (nam \ e N or name CA or name C or name O or name CB )) or resid 323 through 324 or (re \ sid 325 and (name N or name CA or name C or name O or name CB )) or resid 326 th \ rough 329 or (resid 330 and (name N or name CA or name C or name O or name CB )) \ or resid 348 through 351 or (resid 352 through 353 and (name N or name CA or na \ me C or name O or name CB )) or resid 354 through 356 or (resid 357 through 359 \ and (name N or name CA or name C or name O or name CB )) or resid 360 through 38 \ 2 or (resid 383 and (name N or name CA or name C or name O or name CB )) or resi \ d 384 through 396 or (resid 397 and (name N or name CA or name C or name O or na \ me CB )) or resid 398 through 406 or (resid 407 and (name N or name CA or name C \ or name O or name CB )) or resid 408 through 413 or (resid 414 through 415 and \ (name N or name CA or name C or name O or name CB )) or resid 416 through 418 or \ (resid 419 and (name N or name CA or name C or name O or name CB )) or resid 42 \ 0 through 423 or (resid 424 and (name N or name CA or name C or name O or name C \ B )) or resid 425 through 435 or (resid 436 and (name N or name CA or name C or \ name O or name CB )) or resid 437 through 441 or (resid 442 and (name N or name \ CA or name C or name O or name CB )) or resid 443 or (resid 444 and (name N or n \ ame CA or name C or name O or name CB )) or resid 445 or (resid 446 through 448 \ and (name N or name CA or name C or name O or name CB )) or resid 449 through 45 \ 7 or (resid 497 and (name N or name CA or name C or name O or name CB )) or resi \ d 498 or (resid 499 through 500 and (name N or name CA or name C or name O or na \ me CB )) or resid 501 through 507 or (resid 508 and (name N or name CA or name C \ or name O or name CB )) or resid 509 through 523 or (resid 524 and (name N or n \ ame CA or name C or name O or name CB )) or resid 525 through 532 or (resid 533 \ and (name N or name CA or name C or name O or name CB )) or resid 534 through 54 \ 1 or (resid 542 and (name N or name CA or name C or name O or name CB )) or resi \ d 543 through 565 or (resid 566 and (name N or name CA or name C or name O or na \ me CB )) or resid 567 through 628 or (resid 629 and (name N or name CA or name C \ or name O or name CB )) or resid 630 through 635 or (resid 636 and (name N or n \ ame CA or name C or name O or name CB )) or resid 637 through 650 or (resid 651 \ and (name N or name CA or name C or name O or name CB )) or resid 652 through 65 \ 5 or (resid 656 and (name N or name CA or name C or name O or name CB )) or resi \ d 657 through 673 or (resid 674 and (name N or name CA or name C or name O or na \ me CB )) or resid 675 through 690 or (resid 691 and (name N or name CA or name C \ or name O or name CB )) or resid 692 through 701 or (resid 702 and (name N or n \ ame CA or name C or name O or name CB )) or resid 703 through 717 or (resid 718 \ and (name N or name CA or name C or name O or name CB )) or resid 719 through 73 \ 7 or resid 801)) selection = (chain 'B' and (resid 217 through 222 or (resid 223 and (name N or name CA or na \ me C or name O or name CB )) or resid 224 or (resid 225 and (name N or name CA o \ r name C or name O or name CB )) or resid 226 through 230 or (resid 231 through \ 234 and (name N or name CA or name C or name O or name CB )) or resid 235 throug \ h 251 or (resid 252 and (name N or name CA or name C or name O or name CB )) or \ resid 253 through 265 or (resid 266 and (name N or name CA or name C or name O o \ r name CB )) or resid 267 or (resid 268 through 270 and (name N or name CA or na \ me C or name O or name CB )) or resid 271 through 293 or (resid 294 through 295 \ and (name N or name CA or name C or name O or name CB )) or resid 296 through 30 \ 2 or (resid 303 and (name N or name CA or name C or name O or name CB )) or resi \ d 304 through 305 or (resid 306 through 307 and (name N or name CA or name C or \ name O or name CB )) or resid 308 through 311 or (resid 312 and (name N or name \ CA or name C or name O or name CB )) or resid 313 or (resid 314 through 315 and \ (name N or name CA or name C or name O or name CB )) or resid 316 through 321 or \ (resid 322 and (name N or name CA or name C or name O or name CB )) or resid 32 \ 3 through 324 or (resid 325 and (name N or name CA or name C or name O or name C \ B )) or resid 326 through 329 or (resid 330 and (name N or name CA or name C or \ name O or name CB )) or resid 348 through 351 or (resid 352 through 353 and (nam \ e N or name CA or name C or name O or name CB )) or resid 354 through 356 or (re \ sid 357 through 359 and (name N or name CA or name C or name O or name CB )) or \ resid 360 through 371 or (resid 372 through 373 and (name N or name CA or name C \ or name O or name CB )) or resid 374 through 382 or (resid 383 and (name N or n \ ame CA or name C or name O or name CB )) or resid 384 or (resid 385 and (name N \ or name CA or name C or name O or name CB )) or resid 386 through 387 or (resid \ 388 and (name N or name CA or name C or name O or name CB )) or resid 389 throug \ h 396 or (resid 397 and (name N or name CA or name C or name O or name CB )) or \ resid 398 through 406 or (resid 407 and (name N or name CA or name C or name O o \ r name CB )) or resid 408 through 412 or (resid 413 through 415 and (name N or n \ ame CA or name C or name O or name CB )) or resid 416 through 418 or (resid 419 \ and (name N or name CA or name C or name O or name CB )) or resid 420 through 42 \ 3 or (resid 424 and (name N or name CA or name C or name O or name CB )) or resi \ d 425 through 435 or (resid 436 and (name N or name CA or name C or name O or na \ me CB )) or resid 437 through 441 or (resid 442 and (name N or name CA or name C \ or name O or name CB )) or resid 443 or (resid 444 and (name N or name CA or na \ me C or name O or name CB )) or resid 445 through 454 or (resid 455 and (name N \ or name CA or name C or name O or name CB )) or resid 456 through 457 or (resid \ 497 and (name N or name CA or name C or name O or name CB )) or resid 498 throug \ h 523 or (resid 524 and (name N or name CA or name C or name O or name CB )) or \ resid 525 through 541 or (resid 542 and (name N or name CA or name C or name O o \ r name CB )) or resid 543 through 557 or (resid 558 and (name N or name CA or na \ me C or name O or name CB )) or resid 559 through 565 or (resid 566 and (name N \ or name CA or name C or name O or name CB )) or resid 567 through 596 or (resid \ 597 and (name N or name CA or name C or name O or name CB )) or resid 598 throug \ h 628 or (resid 629 and (name N or name CA or name C or name O or name CB )) or \ resid 630 through 635 or (resid 636 and (name N or name CA or name C or name O o \ r name CB )) or resid 637 through 648 or (resid 649 and (name N or name CA or na \ me C or name O or name CB )) or resid 650 through 655 or (resid 656 and (name N \ or name CA or name C or name O or name CB )) or resid 657 through 673 or (resid \ 674 and (name N or name CA or name C or name O or name CB )) or resid 675 throug \ h 690 or (resid 691 and (name N or name CA or name C or name O or name CB )) or \ resid 692 through 701 or (resid 702 and (name N or name CA or name C or name O o \ r name CB )) or resid 703 through 714 or (resid 715 and (name N or name CA or na \ me C or name O or name CB )) or resid 716 through 717 or (resid 718 and (name N \ or name CA or name C or name O or name CB )) or resid 719 through 737 or resid 8 \ 01)) selection = (chain 'C' and (resid 217 through 222 or (resid 223 and (name N or name CA or na \ me C or name O or name CB )) or resid 224 or (resid 225 and (name N or name CA o \ r name C or name O or name CB )) or resid 226 through 230 or (resid 231 through \ 234 and (name N or name CA or name C or name O or name CB )) or resid 235 throug \ h 251 or (resid 252 and (name N or name CA or name C or name O or name CB )) or \ resid 253 through 265 or (resid 266 and (name N or name CA or name C or name O o \ r name CB )) or resid 267 through 268 or (resid 269 through 270 and (name N or n \ ame CA or name C or name O or name CB )) or resid 271 through 293 or (resid 294 \ through 295 and (name N or name CA or name C or name O or name CB )) or resid 29 \ 6 through 311 or (resid 312 and (name N or name CA or name C or name O or name C \ B )) or resid 313 or (resid 314 through 315 and (name N or name CA or name C or \ name O or name CB )) or resid 316 through 321 or (resid 322 and (name N or name \ CA or name C or name O or name CB )) or resid 323 through 324 or (resid 325 and \ (name N or name CA or name C or name O or name CB )) or resid 326 through 330 or \ resid 348 through 351 or (resid 352 through 353 and (name N or name CA or name \ C or name O or name CB )) or resid 354 through 356 or (resid 357 through 359 and \ (name N or name CA or name C or name O or name CB )) or resid 360 through 372 o \ r (resid 373 and (name N or name CA or name C or name O or name CB )) or resid 3 \ 74 through 382 or (resid 383 and (name N or name CA or name C or name O or name \ CB )) or resid 384 or (resid 385 and (name N or name CA or name C or name O or n \ ame CB )) or resid 386 through 387 or (resid 388 and (name N or name CA or name \ C or name O or name CB )) or resid 389 through 396 or (resid 397 and (name N or \ name CA or name C or name O or name CB )) or resid 398 through 406 or (resid 407 \ and (name N or name CA or name C or name O or name CB )) or resid 408 through 4 \ 12 or (resid 413 through 415 and (name N or name CA or name C or name O or name \ CB )) or resid 416 through 418 or (resid 419 and (name N or name CA or name C or \ name O or name CB )) or resid 420 through 423 or (resid 424 and (name N or name \ CA or name C or name O or name CB )) or resid 425 through 435 or (resid 436 and \ (name N or name CA or name C or name O or name CB )) or resid 437 through 441 o \ r (resid 442 and (name N or name CA or name C or name O or name CB )) or resid 4 \ 43 or (resid 444 and (name N or name CA or name C or name O or name CB )) or res \ id 445 through 454 or (resid 455 and (name N or name CA or name C or name O or n \ ame CB )) or resid 456 through 457 or (resid 497 and (name N or name CA or name \ C or name O or name CB )) or resid 498 or (resid 499 through 500 and (name N or \ name CA or name C or name O or name CB )) or resid 501 through 507 or (resid 508 \ and (name N or name CA or name C or name O or name CB )) or resid 509 through 5 \ 23 or (resid 524 and (name N or name CA or name C or name O or name CB )) or res \ id 525 through 532 or (resid 533 and (name N or name CA or name C or name O or n \ ame CB )) or resid 534 through 541 or (resid 542 and (name N or name CA or name \ C or name O or name CB )) or resid 543 through 557 or (resid 558 and (name N or \ name CA or name C or name O or name CB )) or resid 559 through 565 or (resid 566 \ and (name N or name CA or name C or name O or name CB )) or resid 567 through 5 \ 96 or (resid 597 and (name N or name CA or name C or name O or name CB )) or res \ id 598 through 628 or (resid 629 and (name N or name CA or name C or name O or n \ ame CB )) or resid 630 through 635 or (resid 636 and (name N or name CA or name \ C or name O or name CB )) or resid 637 through 648 or (resid 649 and (name N or \ name CA or name C or name O or name CB )) or resid 650 or (resid 651 and (name N \ or name CA or name C or name O or name CB )) or resid 652 through 655 or (resid \ 656 and (name N or name CA or name C or name O or name CB )) or resid 657 throu \ gh 673 or (resid 674 and (name N or name CA or name C or name O or name CB )) or \ resid 675 through 690 or (resid 691 and (name N or name CA or name C or name O \ or name CB )) or resid 692 through 701 or (resid 702 and (name N or name CA or n \ ame C or name O or name CB )) or resid 703 through 714 or (resid 715 and (name N \ or name CA or name C or name O or name CB )) or resid 716 through 717 or (resid \ 718 and (name N or name CA or name C or name O or name CB )) or resid 719 throu \ gh 737 or resid 801)) selection = (chain 'D' and (resid 217 through 222 or (resid 223 and (name N or name CA or na \ me C or name O or name CB )) or resid 224 through 230 or (resid 231 through 234 \ and (name N or name CA or name C or name O or name CB )) or resid 235 through 26 \ 5 or (resid 266 and (name N or name CA or name C or name O or name CB )) or resi \ d 267 or (resid 268 through 270 and (name N or name CA or name C or name O or na \ me CB )) or resid 271 through 275 or (resid 276 through 281 and (name N or name \ CA or name C or name O or name CB )) or resid 282 through 293 or (resid 294 thro \ ugh 295 and (name N or name CA or name C or name O or name CB )) or resid 296 th \ rough 302 or (resid 303 and (name N or name CA or name C or name O or name CB )) \ or resid 304 through 311 or (resid 312 and (name N or name CA or name C or name \ O or name CB )) or resid 313 through 321 or (resid 322 and (name N or name CA o \ r name C or name O or name CB )) or resid 323 through 324 or (resid 325 and (nam \ e N or name CA or name C or name O or name CB )) or resid 326 through 329 or (re \ sid 330 and (name N or name CA or name C or name O or name CB )) or resid 348 th \ rough 351 or (resid 352 through 353 and (name N or name CA or name C or name O o \ r name CB )) or resid 354 through 357 or (resid 358 through 359 and (name N or n \ ame CA or name C or name O or name CB )) or resid 360 through 371 or (resid 372 \ through 373 and (name N or name CA or name C or name O or name CB )) or resid 37 \ 4 through 382 or (resid 383 and (name N or name CA or name C or name O or name C \ B )) or resid 384 through 387 or (resid 388 and (name N or name CA or name C or \ name O or name CB )) or resid 389 through 406 or (resid 407 and (name N or name \ CA or name C or name O or name CB )) or resid 408 through 412 or (resid 413 thro \ ugh 415 and (name N or name CA or name C or name O or name CB )) or resid 416 th \ rough 418 or (resid 419 and (name N or name CA or name C or name O or name CB )) \ or resid 420 through 423 or (resid 424 and (name N or name CA or name C or name \ O or name CB )) or resid 425 through 435 or (resid 436 and (name N or name CA o \ r name C or name O or name CB )) or resid 437 through 443 or (resid 444 and (nam \ e N or name CA or name C or name O or name CB )) or resid 445 through 457 or res \ id 497 through 498 or (resid 499 through 500 and (name N or name CA or name C or \ name O or name CB )) or resid 501 through 507 or (resid 508 and (name N or name \ CA or name C or name O or name CB )) or resid 509 through 523 or (resid 524 and \ (name N or name CA or name C or name O or name CB )) or resid 525 through 532 o \ r (resid 533 and (name N or name CA or name C or name O or name CB )) or resid 5 \ 34 through 541 or (resid 542 and (name N or name CA or name C or name O or name \ CB )) or resid 543 through 557 or (resid 558 and (name N or name CA or name C or \ name O or name CB )) or resid 559 through 565 or (resid 566 and (name N or name \ CA or name C or name O or name CB )) or resid 567 through 596 or (resid 597 and \ (name N or name CA or name C or name O or name CB )) or resid 598 through 628 o \ r (resid 629 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 30 through 635 or (resid 636 and (name N or name CA or name C or name O or name \ CB )) or resid 637 through 648 or (resid 649 and (name N or name CA or name C or \ name O or name CB )) or resid 650 or (resid 651 and (name N or name CA or name \ C or name O or name CB )) or resid 652 through 655 or (resid 656 and (name N or \ name CA or name C or name O or name CB )) or resid 657 through 673 or (resid 674 \ and (name N or name CA or name C or name O or name CB )) or resid 675 through 6 \ 90 or (resid 691 and (name N or name CA or name C or name O or name CB )) or res \ id 692 through 701 or (resid 702 and (name N or name CA or name C or name O or n \ ame CB )) or resid 703 through 714 or (resid 715 and (name N or name CA or name \ C or name O or name CB )) or resid 716 through 717 or (resid 718 and (name N or \ name CA or name C or name O or name CB )) or resid 719 through 737 or resid 801) \ ) selection = (chain 'E' and (resid 217 through 222 or (resid 223 and (name N or name CA or na \ me C or name O or name CB )) or resid 224 or (resid 225 and (name N or name CA o \ r name C or name O or name CB )) or resid 226 through 231 or (resid 232 through \ 234 and (name N or name CA or name C or name O or name CB )) or resid 235 throug \ h 251 or (resid 252 and (name N or name CA or name C or name O or name CB )) or \ resid 253 through 265 or (resid 266 and (name N or name CA or name C or name O o \ r name CB )) or resid 267 or (resid 268 through 270 and (name N or name CA or na \ me C or name O or name CB )) or resid 271 through 293 or (resid 294 through 295 \ and (name N or name CA or name C or name O or name CB )) or resid 296 through 30 \ 2 or (resid 303 and (name N or name CA or name C or name O or name CB )) or resi \ d 304 through 305 or (resid 306 through 307 and (name N or name CA or name C or \ name O or name CB )) or resid 308 through 311 or (resid 312 and (name N or name \ CA or name C or name O or name CB )) or resid 313 or (resid 314 through 315 and \ (name N or name CA or name C or name O or name CB )) or resid 316 through 324 or \ (resid 325 and (name N or name CA or name C or name O or name CB )) or resid 32 \ 6 through 329 or (resid 330 and (name N or name CA or name C or name O or name C \ B )) or resid 348 through 351 or (resid 352 through 353 and (name N or name CA o \ r name C or name O or name CB )) or resid 354 through 356 or (resid 357 through \ 359 and (name N or name CA or name C or name O or name CB )) or resid 360 throug \ h 371 or (resid 372 through 373 and (name N or name CA or name C or name O or na \ me CB )) or resid 374 through 382 or (resid 383 and (name N or name CA or name C \ or name O or name CB )) or resid 384 through 387 or (resid 388 and (name N or n \ ame CA or name C or name O or name CB )) or resid 389 through 396 or (resid 397 \ and (name N or name CA or name C or name O or name CB )) or resid 398 through 41 \ 8 or (resid 419 and (name N or name CA or name C or name O or name CB )) or resi \ d 420 through 423 or (resid 424 and (name N or name CA or name C or name O or na \ me CB )) or resid 425 through 435 or (resid 436 and (name N or name CA or name C \ or name O or name CB )) or resid 437 through 441 or (resid 442 and (name N or n \ ame CA or name C or name O or name CB )) or resid 443 or (resid 444 and (name N \ or name CA or name C or name O or name CB )) or resid 445 through 454 or (resid \ 455 and (name N or name CA or name C or name O or name CB )) or resid 456 throug \ h 457 or (resid 497 and (name N or name CA or name C or name O or name CB )) or \ resid 498 or (resid 499 through 500 and (name N or name CA or name C or name O o \ r name CB )) or resid 501 through 507 or (resid 508 and (name N or name CA or na \ me C or name O or name CB )) or resid 509 through 523 or (resid 524 and (name N \ or name CA or name C or name O or name CB )) or resid 525 through 532 or (resid \ 533 and (name N or name CA or name C or name O or name CB )) or resid 534 throug \ h 557 or (resid 558 and (name N or name CA or name C or name O or name CB )) or \ resid 559 through 596 or (resid 597 and (name N or name CA or name C or name O o \ r name CB )) or resid 598 through 648 or (resid 649 and (name N or name CA or na \ me C or name O or name CB )) or resid 650 or (resid 651 and (name N or name CA o \ r name C or name O or name CB )) or resid 652 through 655 or (resid 656 and (nam \ e N or name CA or name C or name O or name CB )) or resid 657 through 673 or (re \ sid 674 and (name N or name CA or name C or name O or name CB )) or resid 675 th \ rough 701 or (resid 702 and (name N or name CA or name C or name O or name CB )) \ or resid 703 through 714 or (resid 715 and (name N or name CA or name C or name \ O or name CB )) or resid 716 through 717 or (resid 718 and (name N or name CA o \ r name C or name O or name CB )) or resid 719 through 737 or resid 801)) selection = (chain 'F' and (resid 217 through 224 or (resid 225 and (name N or name CA or na \ me C or name O or name CB )) or resid 226 through 230 or (resid 231 through 234 \ and (name N or name CA or name C or name O or name CB )) or resid 235 through 26 \ 7 or (resid 268 through 270 and (name N or name CA or name C or name O or name C \ B )) or resid 271 through 302 or (resid 303 and (name N or name CA or name C or \ name O or name CB )) or resid 304 through 305 or (resid 306 through 307 and (nam \ e N or name CA or name C or name O or name CB )) or resid 308 through 311 or (re \ sid 312 and (name N or name CA or name C or name O or name CB )) or resid 313 or \ (resid 314 through 315 and (name N or name CA or name C or name O or name CB )) \ or resid 316 through 321 or (resid 322 and (name N or name CA or name C or name \ O or name CB )) or resid 323 through 329 or (resid 330 and (name N or name CA o \ r name C or name O or name CB )) or resid 348 through 352 or (resid 353 and (nam \ e N or name CA or name C or name O or name CB )) or resid 354 through 356 or (re \ sid 357 through 359 and (name N or name CA or name C or name O or name CB )) or \ resid 360 through 371 or (resid 372 through 373 and (name N or name CA or name C \ or name O or name CB )) or resid 374 through 384 or (resid 385 and (name N or n \ ame CA or name C or name O or name CB )) or resid 386 through 387 or (resid 388 \ and (name N or name CA or name C or name O or name CB )) or resid 389 through 39 \ 6 or (resid 397 and (name N or name CA or name C or name O or name CB )) or resi \ d 398 through 412 or (resid 413 through 415 and (name N or name CA or name C or \ name O or name CB )) or resid 416 through 445 or (resid 446 through 448 and (nam \ e N or name CA or name C or name O or name CB )) or resid 449 through 457 or (re \ sid 497 and (name N or name CA or name C or name O or name CB )) or resid 498 or \ (resid 499 through 500 and (name N or name CA or name C or name O or name CB )) \ or resid 501 through 507 or (resid 508 and (name N or name CA or name C or name \ O or name CB )) or resid 509 through 541 or (resid 542 and (name N or name CA o \ r name C or name O or name CB )) or resid 543 through 557 or (resid 558 and (nam \ e N or name CA or name C or name O or name CB )) or resid 559 through 565 or (re \ sid 566 and (name N or name CA or name C or name O or name CB )) or resid 567 th \ rough 596 or (resid 597 and (name N or name CA or name C or name O or name CB )) \ or resid 598 through 628 or (resid 629 and (name N or name CA or name C or name \ O or name CB )) or resid 630 through 635 or (resid 636 and (name N or name CA o \ r name C or name O or name CB )) or resid 637 through 648 or (resid 649 and (nam \ e N or name CA or name C or name O or name CB )) or resid 650 or (resid 651 and \ (name N or name CA or name C or name O or name CB )) or resid 652 through 690 or \ (resid 691 and (name N or name CA or name C or name O or name CB )) or resid 69 \ 2 through 714 or (resid 715 and (name N or name CA or name C or name O or name C \ B )) or resid 716 through 737 or resid 801)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.060 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 4.990 Check model and map are aligned: 0.350 Set scattering table: 0.210 Process input model: 59.620 Find NCS groups from input model: 1.490 Set up NCS constraints: 0.100 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:3.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 71.060 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7798 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 : 0.009 0.117 21839 Z= 0.628 Angle : 1.965 22.523 29696 Z= 1.392 Chirality : 0.074 0.507 3530 Planarity : 0.006 0.090 3801 Dihedral : 17.137 89.934 8158 Min Nonbonded Distance : 1.261 Molprobity Statistics. All-atom Clashscore : 31.36 Ramachandran Plot: Outliers : 2.00 % Allowed : 4.97 % Favored : 93.03 % Rotamer: Outliers : 5.87 % Allowed : 21.59 % Favored : 72.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 1.53 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.31 (0.16), residues: 2857 helix: 2.50 (0.13), residues: 1485 sheet: 3.34 (0.25), residues: 357 loop : -0.73 (0.20), residues: 1015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.004 TRP E 510 HIS 0.056 0.004 HIS A 417 PHE 0.046 0.004 PHE E 436 TYR 0.066 0.003 TYR F 259 ARG 0.026 0.002 ARG C 691 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 499 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 376 time to evaluate : 2.620 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 418 GLN cc_start: 0.8177 (OUTLIER) cc_final: 0.7885 (pm20) REVERT: A 552 LEU cc_start: 0.9511 (tt) cc_final: 0.9142 (mt) REVERT: A 573 MET cc_start: 0.8176 (OUTLIER) cc_final: 0.6738 (mmt) REVERT: A 602 VAL cc_start: 0.9244 (t) cc_final: 0.8951 (m) REVERT: B 378 LEU cc_start: 0.6746 (mt) cc_final: 0.6487 (mt) REVERT: B 573 MET cc_start: 0.8296 (mtt) cc_final: 0.7840 (mtt) REVERT: B 640 LEU cc_start: 0.7600 (tt) cc_final: 0.7388 (tp) REVERT: C 316 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8678 (tp) REVERT: C 426 ILE cc_start: 0.9156 (OUTLIER) cc_final: 0.8933 (pp) REVERT: C 509 LYS cc_start: 0.8913 (mmtp) cc_final: 0.8520 (tptp) REVERT: C 552 LEU cc_start: 0.9450 (mt) cc_final: 0.9231 (mt) REVERT: C 573 MET cc_start: 0.7977 (OUTLIER) cc_final: 0.7529 (mpp) REVERT: C 579 THR cc_start: 0.8804 (t) cc_final: 0.8587 (p) REVERT: C 587 LYS cc_start: 0.9353 (OUTLIER) cc_final: 0.8882 (ttpp) REVERT: C 642 ILE cc_start: 0.9066 (mt) cc_final: 0.8850 (mp) REVERT: C 709 LYS cc_start: 0.9420 (tptm) cc_final: 0.9142 (tppt) REVERT: C 720 MET cc_start: 0.8637 (mmm) cc_final: 0.8432 (mtp) REVERT: D 305 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8765 (mm) REVERT: D 404 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.8987 (mt) REVERT: D 586 LYS cc_start: 0.9287 (mtpt) cc_final: 0.8765 (mttm) REVERT: E 354 LEU cc_start: 0.9084 (mt) cc_final: 0.8793 (pp) REVERT: E 552 LEU cc_start: 0.9018 (mt) cc_final: 0.8757 (mt) REVERT: E 586 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8418 (pttm) REVERT: F 526 GLN cc_start: 0.9493 (OUTLIER) cc_final: 0.9022 (tp-100) REVERT: F 601 VAL cc_start: 0.8971 (t) cc_final: 0.8726 (t) REVERT: F 724 TYR cc_start: 0.9069 (m-80) cc_final: 0.8207 (m-10) outliers start: 123 outliers final: 26 residues processed: 479 average time/residue: 0.3711 time to fit residues: 261.6068 Evaluate side-chains 255 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 219 time to evaluate : 2.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 242 optimal weight: 20.0000 chunk 217 optimal weight: 8.9990 chunk 120 optimal weight: 6.9990 chunk 74 optimal weight: 3.9990 chunk 146 optimal weight: 3.9990 chunk 116 optimal weight: 7.9990 chunk 224 optimal weight: 4.9990 chunk 87 optimal weight: 1.9990 chunk 136 optimal weight: 8.9990 chunk 167 optimal weight: 20.0000 chunk 260 optimal weight: 20.0000 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 323 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 410 HIS ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 286 ASN B 352 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 546 HIS C 526 GLN C 530 ASN ** D 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 319 ASN ** D 352 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 526 GLN ** D 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 546 HIS ** E 697 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 697 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.3376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 21839 Z= 0.360 Angle : 0.898 12.352 29696 Z= 0.462 Chirality : 0.046 0.463 3530 Planarity : 0.006 0.086 3801 Dihedral : 12.714 89.082 3397 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 23.14 Ramachandran Plot: Outliers : 0.88 % Allowed : 3.71 % Favored : 95.41 % Rotamer: Outliers : 0.05 % Allowed : 4.25 % Favored : 95.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 0.76 % Twisted General : 0.04 % 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: 1.08 (0.15), residues: 2857 helix: 1.31 (0.13), residues: 1493 sheet: 2.49 (0.25), residues: 375 loop : -0.91 (0.20), residues: 989 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 510 HIS 0.012 0.002 HIS D 546 PHE 0.047 0.003 PHE A 231 TYR 0.025 0.002 TYR C 499 ARG 0.008 0.001 ARG B 271 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 254 time to evaluate : 2.711 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 540 LEU cc_start: 0.9008 (tp) cc_final: 0.8621 (tp) REVERT: A 552 LEU cc_start: 0.9542 (tt) cc_final: 0.9257 (mt) REVERT: C 720 MET cc_start: 0.8614 (mmm) cc_final: 0.8366 (mtp) REVERT: C 724 TYR cc_start: 0.9212 (m-10) cc_final: 0.8931 (m-10) REVERT: D 408 HIS cc_start: 0.9338 (t-90) cc_final: 0.9098 (t70) REVERT: D 453 MET cc_start: 0.9010 (mmp) cc_final: 0.8758 (mtt) REVERT: D 605 ILE cc_start: 0.9269 (mt) cc_final: 0.9036 (mt) REVERT: D 712 MET cc_start: 0.9204 (tmm) cc_final: 0.8883 (tmm) REVERT: E 573 MET cc_start: 0.7845 (mmp) cc_final: 0.7248 (mmp) REVERT: E 655 MET cc_start: 0.8963 (mpp) cc_final: 0.8409 (mpp) REVERT: E 657 MET cc_start: 0.8880 (mmp) cc_final: 0.8499 (mmp) REVERT: E 712 MET cc_start: 0.9184 (tpp) cc_final: 0.8976 (tpt) REVERT: E 720 MET cc_start: 0.7774 (tpp) cc_final: 0.7215 (tpp) REVERT: E 724 TYR cc_start: 0.8609 (m-80) cc_final: 0.7948 (m-80) REVERT: F 504 MET cc_start: 0.8919 (pmm) cc_final: 0.8656 (pmm) REVERT: F 604 ASP cc_start: 0.8449 (m-30) cc_final: 0.8228 (m-30) REVERT: F 724 TYR cc_start: 0.8781 (m-80) cc_final: 0.8496 (m-10) outliers start: 1 outliers final: 0 residues processed: 255 average time/residue: 0.3590 time to fit residues: 137.4209 Evaluate side-chains 168 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 168 time to evaluate : 2.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 144 optimal weight: 5.9990 chunk 80 optimal weight: 5.9990 chunk 216 optimal weight: 8.9990 chunk 177 optimal weight: 3.9990 chunk 71 optimal weight: 9.9990 chunk 261 optimal weight: 8.9990 chunk 282 optimal weight: 10.0000 chunk 232 optimal weight: 1.9990 chunk 258 optimal weight: 6.9990 chunk 89 optimal weight: 4.9990 chunk 209 optimal weight: 7.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 323 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 666 HIS ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 719 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 352 ASN ** D 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 697 GLN F 286 ASN F 620 ASN ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 moved from start: 0.4292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 21839 Z= 0.304 Angle : 0.785 9.680 29696 Z= 0.409 Chirality : 0.043 0.481 3530 Planarity : 0.006 0.082 3801 Dihedral : 11.980 85.328 3397 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 21.35 Ramachandran Plot: Outliers : 0.67 % Allowed : 4.90 % Favored : 94.43 % Rotamer: Outliers : 0.05 % Allowed : 4.68 % Favored : 95.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 0.76 % Twisted General : 0.04 % 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: 0.56 (0.15), residues: 2857 helix: 0.89 (0.13), residues: 1480 sheet: 1.97 (0.25), residues: 369 loop : -0.98 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP F 510 HIS 0.010 0.001 HIS F 546 PHE 0.038 0.002 PHE A 231 TYR 0.014 0.002 TYR F 611 ARG 0.007 0.001 ARG A 303 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 218 time to evaluate : 2.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8791 (ptp-110) cc_final: 0.8540 (ptp-170) REVERT: A 552 LEU cc_start: 0.9561 (tt) cc_final: 0.9301 (mt) REVERT: D 453 MET cc_start: 0.9086 (mmp) cc_final: 0.8847 (mtt) REVERT: D 603 ASP cc_start: 0.8122 (t0) cc_final: 0.7700 (t0) REVERT: D 712 MET cc_start: 0.9197 (tmm) cc_final: 0.8952 (tmm) REVERT: E 573 MET cc_start: 0.7805 (mmp) cc_final: 0.7088 (mmp) REVERT: E 585 MET cc_start: 0.8607 (tmm) cc_final: 0.8329 (tmm) REVERT: E 589 PHE cc_start: 0.8270 (m-10) cc_final: 0.8010 (m-80) REVERT: E 655 MET cc_start: 0.8973 (mpp) cc_final: 0.8533 (mpp) REVERT: E 657 MET cc_start: 0.8897 (mmp) cc_final: 0.8600 (mmp) REVERT: E 712 MET cc_start: 0.9228 (tpp) cc_final: 0.9002 (tpt) REVERT: E 720 MET cc_start: 0.7938 (tpp) cc_final: 0.7323 (tpp) REVERT: E 724 TYR cc_start: 0.8691 (m-80) cc_final: 0.7924 (m-10) REVERT: F 504 MET cc_start: 0.8790 (pmm) cc_final: 0.8579 (pmm) REVERT: F 604 ASP cc_start: 0.8407 (m-30) cc_final: 0.8166 (m-30) REVERT: F 724 TYR cc_start: 0.8753 (m-80) cc_final: 0.8423 (m-80) outliers start: 1 outliers final: 0 residues processed: 219 average time/residue: 0.3218 time to fit residues: 110.6987 Evaluate side-chains 165 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 165 time to evaluate : 2.473 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 257 optimal weight: 30.0000 chunk 196 optimal weight: 30.0000 chunk 135 optimal weight: 0.5980 chunk 28 optimal weight: 2.9990 chunk 124 optimal weight: 4.9990 chunk 175 optimal weight: 6.9990 chunk 262 optimal weight: 6.9990 chunk 277 optimal weight: 6.9990 chunk 136 optimal weight: 20.0000 chunk 248 optimal weight: 0.0020 chunk 74 optimal weight: 10.0000 overall best weight: 3.1194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 323 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 272 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 546 HIS ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7927 moved from start: 0.4782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 21839 Z= 0.238 Angle : 0.714 10.783 29696 Z= 0.366 Chirality : 0.042 0.450 3530 Planarity : 0.005 0.076 3801 Dihedral : 11.561 85.096 3397 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 18.74 Ramachandran Plot: Outliers : 0.56 % Allowed : 4.62 % Favored : 94.82 % Rotamer: Outliers : 0.05 % Allowed : 4.78 % Favored : 95.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 0.76 % Twisted General : 0.04 % 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: 0.61 (0.15), residues: 2857 helix: 0.97 (0.13), residues: 1482 sheet: 1.62 (0.25), residues: 370 loop : -0.87 (0.20), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP F 704 HIS 0.009 0.001 HIS F 546 PHE 0.032 0.002 PHE A 231 TYR 0.039 0.002 TYR D 593 ARG 0.007 0.001 ARG C 315 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 197 time to evaluate : 2.760 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8775 (ptp-110) cc_final: 0.8570 (ptp-170) REVERT: A 552 LEU cc_start: 0.9575 (tt) cc_final: 0.9348 (mt) REVERT: A 640 LEU cc_start: 0.8986 (tp) cc_final: 0.8637 (mt) REVERT: B 370 ILE cc_start: 0.8621 (pt) cc_final: 0.8353 (tp) REVERT: B 678 GLU cc_start: 0.9288 (tp30) cc_final: 0.8899 (tp30) REVERT: C 256 ILE cc_start: 0.8938 (pt) cc_final: 0.8709 (mt) REVERT: D 453 MET cc_start: 0.9082 (mmp) cc_final: 0.8852 (mtp) REVERT: D 593 TYR cc_start: 0.8044 (m-80) cc_final: 0.7763 (m-80) REVERT: D 603 ASP cc_start: 0.8062 (t0) cc_final: 0.7673 (t0) REVERT: D 712 MET cc_start: 0.9228 (tmm) cc_final: 0.8893 (tmm) REVERT: E 573 MET cc_start: 0.7800 (mmp) cc_final: 0.7060 (mmp) REVERT: E 657 MET cc_start: 0.8903 (mmp) cc_final: 0.8510 (mmm) REVERT: E 720 MET cc_start: 0.8060 (tpp) cc_final: 0.7409 (tpp) REVERT: E 724 TYR cc_start: 0.8607 (m-80) cc_final: 0.7809 (m-80) REVERT: F 604 ASP cc_start: 0.8349 (m-30) cc_final: 0.8114 (m-30) REVERT: F 724 TYR cc_start: 0.8811 (m-80) cc_final: 0.8537 (m-80) outliers start: 1 outliers final: 0 residues processed: 198 average time/residue: 0.3065 time to fit residues: 98.3120 Evaluate side-chains 154 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 154 time to evaluate : 2.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 231 optimal weight: 4.9990 chunk 157 optimal weight: 2.9990 chunk 4 optimal weight: 10.0000 chunk 206 optimal weight: 20.0000 chunk 114 optimal weight: 6.9990 chunk 236 optimal weight: 8.9990 chunk 191 optimal weight: 4.9990 chunk 0 optimal weight: 30.0000 chunk 141 optimal weight: 3.9990 chunk 249 optimal weight: 0.0870 chunk 70 optimal weight: 5.9990 overall best weight: 3.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 252 HIS ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 659 ASN ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 301 ASN E 353 GLN ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7948 moved from start: 0.5180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 21839 Z= 0.249 Angle : 0.711 9.712 29696 Z= 0.364 Chirality : 0.042 0.415 3530 Planarity : 0.005 0.066 3801 Dihedral : 11.609 89.596 3397 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 19.41 Ramachandran Plot: Outliers : 0.63 % Allowed : 4.87 % Favored : 94.50 % Rotamer: Outliers : 0.05 % Allowed : 4.15 % Favored : 95.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 0.76 % Twisted General : 0.04 % 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: 0.56 (0.15), residues: 2857 helix: 0.97 (0.13), residues: 1478 sheet: 1.35 (0.25), residues: 370 loop : -0.85 (0.20), residues: 1009 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 510 HIS 0.007 0.001 HIS F 546 PHE 0.027 0.002 PHE A 231 TYR 0.018 0.002 TYR D 593 ARG 0.005 0.001 ARG C 385 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 189 time to evaluate : 2.720 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8800 (ptp-110) cc_final: 0.8575 (ptp-170) REVERT: A 552 LEU cc_start: 0.9561 (tt) cc_final: 0.9310 (mt) REVERT: B 370 ILE cc_start: 0.8599 (pt) cc_final: 0.8335 (tp) REVERT: B 573 MET cc_start: 0.8735 (ptp) cc_final: 0.8263 (ptp) REVERT: B 587 LYS cc_start: 0.9210 (ptmm) cc_final: 0.8973 (pptt) REVERT: B 640 LEU cc_start: 0.8658 (tp) cc_final: 0.8282 (mm) REVERT: C 256 ILE cc_start: 0.8927 (pt) cc_final: 0.8684 (mt) REVERT: C 724 TYR cc_start: 0.9164 (m-80) cc_final: 0.8950 (m-10) REVERT: D 372 MET cc_start: 0.5103 (tpt) cc_final: 0.3870 (tpp) REVERT: D 603 ASP cc_start: 0.8061 (t0) cc_final: 0.7662 (t0) REVERT: E 573 MET cc_start: 0.7914 (mmp) cc_final: 0.7147 (mmp) REVERT: E 589 PHE cc_start: 0.8456 (m-10) cc_final: 0.8162 (m-80) REVERT: E 657 MET cc_start: 0.8981 (mmp) cc_final: 0.8719 (mmp) REVERT: E 712 MET cc_start: 0.9202 (tpt) cc_final: 0.8834 (mtp) REVERT: E 720 MET cc_start: 0.8032 (tpp) cc_final: 0.7391 (tpp) REVERT: E 724 TYR cc_start: 0.8577 (m-80) cc_final: 0.7692 (m-80) REVERT: F 604 ASP cc_start: 0.8391 (m-30) cc_final: 0.8151 (m-30) REVERT: F 724 TYR cc_start: 0.8810 (m-80) cc_final: 0.8510 (m-80) outliers start: 1 outliers final: 0 residues processed: 190 average time/residue: 0.3048 time to fit residues: 94.3623 Evaluate side-chains 155 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 155 time to evaluate : 2.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 93 optimal weight: 4.9990 chunk 249 optimal weight: 9.9990 chunk 54 optimal weight: 6.9990 chunk 162 optimal weight: 1.9990 chunk 68 optimal weight: 7.9990 chunk 277 optimal weight: 0.0060 chunk 230 optimal weight: 0.0370 chunk 128 optimal weight: 10.0000 chunk 23 optimal weight: 7.9990 chunk 91 optimal weight: 2.9990 chunk 145 optimal weight: 6.9990 overall best weight: 2.0080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN B 526 GLN ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 583 GLN D 526 GLN D 530 ASN ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 313 GLN ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 0.5390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 21839 Z= 0.204 Angle : 0.676 11.454 29696 Z= 0.346 Chirality : 0.041 0.391 3530 Planarity : 0.005 0.070 3801 Dihedral : 11.378 84.717 3397 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 16.83 Ramachandran Plot: Outliers : 0.56 % Allowed : 4.83 % Favored : 94.61 % Rotamer: Outliers : 0.05 % Allowed : 2.96 % Favored : 96.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.21 % Cis-general : 1.06 % Twisted Proline : 0.76 % Twisted General : 0.04 % 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: 0.63 (0.16), residues: 2857 helix: 1.04 (0.13), residues: 1482 sheet: 1.30 (0.25), residues: 370 loop : -0.82 (0.20), residues: 1005 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP E 510 HIS 0.007 0.001 HIS F 546 PHE 0.025 0.001 PHE A 231 TYR 0.016 0.001 TYR D 593 ARG 0.012 0.001 ARG B 691 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 193 time to evaluate : 2.612 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8783 (ptp-110) cc_final: 0.8564 (ptp-170) REVERT: A 552 LEU cc_start: 0.9554 (tt) cc_final: 0.9288 (mt) REVERT: A 640 LEU cc_start: 0.8867 (tp) cc_final: 0.8533 (mt) REVERT: B 368 LEU cc_start: 0.8737 (pp) cc_final: 0.8436 (mm) REVERT: B 370 ILE cc_start: 0.8685 (pt) cc_final: 0.8467 (tp) REVERT: B 573 MET cc_start: 0.8709 (ptp) cc_final: 0.8331 (ptp) REVERT: B 587 LYS cc_start: 0.9183 (ptmm) cc_final: 0.8955 (pptt) REVERT: B 640 LEU cc_start: 0.8633 (tp) cc_final: 0.8322 (mm) REVERT: D 372 MET cc_start: 0.5228 (tpt) cc_final: 0.3917 (tpp) REVERT: D 381 GLU cc_start: 0.8595 (mp0) cc_final: 0.8352 (mp0) REVERT: D 603 ASP cc_start: 0.8087 (t0) cc_final: 0.7695 (t0) REVERT: D 709 LYS cc_start: 0.9511 (mmmt) cc_final: 0.9174 (mttt) REVERT: E 573 MET cc_start: 0.7976 (mmp) cc_final: 0.7147 (mmp) REVERT: E 587 LYS cc_start: 0.9439 (tmmt) cc_final: 0.9236 (ttpp) REVERT: E 589 PHE cc_start: 0.8500 (m-10) cc_final: 0.7945 (m-80) REVERT: E 712 MET cc_start: 0.9203 (tpt) cc_final: 0.8851 (mtp) REVERT: E 720 MET cc_start: 0.8118 (tpp) cc_final: 0.7460 (tpp) REVERT: E 724 TYR cc_start: 0.8628 (m-80) cc_final: 0.7771 (m-80) REVERT: F 453 MET cc_start: 0.7325 (tpp) cc_final: 0.6949 (mmm) REVERT: F 724 TYR cc_start: 0.8788 (m-80) cc_final: 0.8514 (m-80) outliers start: 1 outliers final: 0 residues processed: 194 average time/residue: 0.2988 time to fit residues: 95.5243 Evaluate side-chains 158 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 158 time to evaluate : 2.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 267 optimal weight: 7.9990 chunk 31 optimal weight: 0.8980 chunk 158 optimal weight: 20.0000 chunk 202 optimal weight: 5.9990 chunk 157 optimal weight: 1.9990 chunk 233 optimal weight: 3.9990 chunk 155 optimal weight: 10.0000 chunk 276 optimal weight: 4.9990 chunk 173 optimal weight: 7.9990 chunk 168 optimal weight: 8.9990 chunk 127 optimal weight: 4.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN B 526 GLN C 417 HIS ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 583 GLN ** C 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 301 ASN D 561 ASN ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 417 HIS ** F 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7958 moved from start: 0.5675 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 21839 Z= 0.241 Angle : 0.687 11.379 29696 Z= 0.351 Chirality : 0.042 0.380 3530 Planarity : 0.005 0.070 3801 Dihedral : 11.278 82.428 3397 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 18.13 Ramachandran Plot: Outliers : 0.49 % Allowed : 5.32 % Favored : 94.19 % Rotamer: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.98 % Cis-general : 1.06 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.50 (0.16), residues: 2857 helix: 0.99 (0.13), residues: 1499 sheet: 1.10 (0.26), residues: 360 loop : -0.91 (0.20), residues: 998 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 704 HIS 0.006 0.001 HIS F 546 PHE 0.026 0.002 PHE F 661 TYR 0.014 0.002 TYR D 593 ARG 0.006 0.001 ARG B 691 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 188 time to evaluate : 2.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8815 (ptp-110) cc_final: 0.8606 (ptp-170) REVERT: A 552 LEU cc_start: 0.9570 (tt) cc_final: 0.9309 (mt) REVERT: A 578 GLU cc_start: 0.7913 (tt0) cc_final: 0.7219 (tm-30) REVERT: A 640 LEU cc_start: 0.8911 (tp) cc_final: 0.8521 (mt) REVERT: A 652 LEU cc_start: 0.9367 (mt) cc_final: 0.9128 (mp) REVERT: B 368 LEU cc_start: 0.8645 (pp) cc_final: 0.8342 (mm) REVERT: B 573 MET cc_start: 0.8401 (ptp) cc_final: 0.8120 (ptm) REVERT: B 652 LEU cc_start: 0.9373 (mt) cc_final: 0.9055 (mp) REVERT: D 372 MET cc_start: 0.5169 (tpt) cc_final: 0.3876 (tpp) REVERT: D 603 ASP cc_start: 0.8126 (t0) cc_final: 0.7731 (t0) REVERT: E 573 MET cc_start: 0.8082 (mmp) cc_final: 0.7330 (mmp) REVERT: E 712 MET cc_start: 0.9234 (tpt) cc_final: 0.8865 (mtp) REVERT: E 720 MET cc_start: 0.8252 (tpp) cc_final: 0.7586 (tpp) REVERT: E 724 TYR cc_start: 0.8637 (m-80) cc_final: 0.7721 (m-80) REVERT: F 453 MET cc_start: 0.7249 (tpp) cc_final: 0.6832 (mmm) REVERT: F 504 MET cc_start: 0.8808 (pmm) cc_final: 0.8569 (pmm) REVERT: F 540 LEU cc_start: 0.9166 (tp) cc_final: 0.8957 (tp) REVERT: F 724 TYR cc_start: 0.8790 (m-80) cc_final: 0.8507 (m-80) outliers start: 0 outliers final: 0 residues processed: 188 average time/residue: 0.2979 time to fit residues: 91.7799 Evaluate side-chains 159 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 159 time to evaluate : 2.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 171 optimal weight: 9.9990 chunk 110 optimal weight: 20.0000 chunk 165 optimal weight: 5.9990 chunk 83 optimal weight: 7.9990 chunk 54 optimal weight: 7.9990 chunk 53 optimal weight: 1.9990 chunk 175 optimal weight: 0.9990 chunk 188 optimal weight: 9.9990 chunk 136 optimal weight: 6.9990 chunk 25 optimal weight: 1.9990 chunk 217 optimal weight: 0.0370 overall best weight: 2.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN B 526 GLN ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.5863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 21839 Z= 0.201 Angle : 0.670 9.717 29696 Z= 0.341 Chirality : 0.041 0.372 3530 Planarity : 0.005 0.071 3801 Dihedral : 11.207 82.684 3397 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 16.73 Ramachandran Plot: Outliers : 0.53 % Allowed : 4.76 % Favored : 94.71 % Rotamer: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.98 % Cis-general : 1.06 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.53 (0.16), residues: 2857 helix: 1.04 (0.13), residues: 1489 sheet: 0.95 (0.26), residues: 360 loop : -0.84 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 510 HIS 0.006 0.001 HIS F 546 PHE 0.023 0.002 PHE A 231 TYR 0.014 0.001 TYR D 593 ARG 0.005 0.000 ARG B 691 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 186 time to evaluate : 2.587 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 271 ARG cc_start: 0.8797 (ptp-110) cc_final: 0.8593 (ptp-170) REVERT: A 552 LEU cc_start: 0.9577 (tt) cc_final: 0.9291 (mt) REVERT: A 578 GLU cc_start: 0.7920 (tt0) cc_final: 0.7226 (tm-30) REVERT: A 640 LEU cc_start: 0.8881 (tp) cc_final: 0.8488 (mt) REVERT: B 368 LEU cc_start: 0.8732 (pp) cc_final: 0.8470 (mm) REVERT: B 573 MET cc_start: 0.8448 (ptp) cc_final: 0.8221 (ptm) REVERT: B 652 LEU cc_start: 0.9430 (mt) cc_final: 0.9144 (mt) REVERT: C 304 LYS cc_start: 0.9368 (pptt) cc_final: 0.9135 (pttp) REVERT: D 372 MET cc_start: 0.5172 (tpt) cc_final: 0.3435 (tpp) REVERT: D 603 ASP cc_start: 0.8104 (t0) cc_final: 0.7689 (t0) REVERT: E 573 MET cc_start: 0.7941 (mmp) cc_final: 0.7130 (mmp) REVERT: E 589 PHE cc_start: 0.9006 (m-80) cc_final: 0.8570 (m-80) REVERT: E 712 MET cc_start: 0.9230 (tpt) cc_final: 0.8862 (mtp) REVERT: E 720 MET cc_start: 0.8224 (tpp) cc_final: 0.7576 (tpp) REVERT: E 724 TYR cc_start: 0.8628 (m-80) cc_final: 0.7759 (m-80) REVERT: F 453 MET cc_start: 0.7273 (tpp) cc_final: 0.6856 (mmm) REVERT: F 504 MET cc_start: 0.8796 (pmm) cc_final: 0.8581 (pmm) REVERT: F 540 LEU cc_start: 0.9090 (tp) cc_final: 0.8853 (tp) REVERT: F 724 TYR cc_start: 0.8797 (m-80) cc_final: 0.8559 (m-80) outliers start: 0 outliers final: 0 residues processed: 186 average time/residue: 0.3004 time to fit residues: 90.9685 Evaluate side-chains 157 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 157 time to evaluate : 2.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 251 optimal weight: 10.0000 chunk 265 optimal weight: 0.9990 chunk 241 optimal weight: 0.0970 chunk 257 optimal weight: 10.0000 chunk 264 optimal weight: 0.0060 chunk 155 optimal weight: 0.9980 chunk 112 optimal weight: 8.9990 chunk 202 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 chunk 232 optimal weight: 0.9990 chunk 243 optimal weight: 20.0000 overall best weight: 0.6198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.5970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.094 21839 Z= 0.186 Angle : 0.683 16.321 29696 Z= 0.342 Chirality : 0.041 0.336 3530 Planarity : 0.005 0.066 3801 Dihedral : 10.973 84.499 3397 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 15.00 Ramachandran Plot: Outliers : 0.60 % Allowed : 4.52 % Favored : 94.89 % Rotamer: Outliers : 0.00 % Allowed : 0.67 % Favored : 99.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.98 % Cis-general : 1.06 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.56 (0.16), residues: 2857 helix: 1.04 (0.13), residues: 1501 sheet: 0.95 (0.25), residues: 369 loop : -0.82 (0.20), residues: 987 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 510 HIS 0.006 0.001 HIS F 546 PHE 0.022 0.001 PHE A 231 TYR 0.013 0.001 TYR D 593 ARG 0.005 0.000 ARG A 375 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 196 time to evaluate : 2.566 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 375 ARG cc_start: 0.7888 (ptt90) cc_final: 0.7662 (ptt90) REVERT: A 379 ILE cc_start: 0.8480 (mm) cc_final: 0.8090 (tp) REVERT: A 552 LEU cc_start: 0.9547 (tt) cc_final: 0.9262 (mt) REVERT: A 578 GLU cc_start: 0.7909 (tt0) cc_final: 0.7174 (tm-30) REVERT: A 640 LEU cc_start: 0.8822 (tp) cc_final: 0.8353 (mt) REVERT: A 687 LYS cc_start: 0.9553 (mttt) cc_final: 0.9339 (tppt) REVERT: B 368 LEU cc_start: 0.8690 (pp) cc_final: 0.8423 (mm) REVERT: B 587 LYS cc_start: 0.9054 (pttm) cc_final: 0.8725 (ptpp) REVERT: B 652 LEU cc_start: 0.9419 (mt) cc_final: 0.9191 (mt) REVERT: C 720 MET cc_start: 0.8231 (mpp) cc_final: 0.7120 (mpp) REVERT: C 724 TYR cc_start: 0.9091 (m-80) cc_final: 0.8856 (m-10) REVERT: D 372 MET cc_start: 0.5139 (tpt) cc_final: 0.3715 (tpp) REVERT: D 603 ASP cc_start: 0.8090 (t0) cc_final: 0.7700 (t0) REVERT: D 709 LYS cc_start: 0.9509 (mmmt) cc_final: 0.9236 (mmmt) REVERT: D 712 MET cc_start: 0.9332 (ppp) cc_final: 0.9041 (ppp) REVERT: E 573 MET cc_start: 0.7929 (mmp) cc_final: 0.7113 (mmp) REVERT: E 587 LYS cc_start: 0.9449 (pptt) cc_final: 0.9172 (ttpp) REVERT: E 589 PHE cc_start: 0.9107 (m-80) cc_final: 0.8678 (m-80) REVERT: E 712 MET cc_start: 0.9235 (tpt) cc_final: 0.8858 (mtp) REVERT: E 720 MET cc_start: 0.8260 (tpp) cc_final: 0.7642 (tpp) REVERT: E 724 TYR cc_start: 0.8629 (m-80) cc_final: 0.7864 (m-80) REVERT: F 504 MET cc_start: 0.8699 (pmm) cc_final: 0.8470 (pmm) REVERT: F 720 MET cc_start: 0.9069 (mmp) cc_final: 0.8835 (mmp) outliers start: 0 outliers final: 0 residues processed: 196 average time/residue: 0.3001 time to fit residues: 94.8369 Evaluate side-chains 163 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 163 time to evaluate : 2.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 256 optimal weight: 0.0010 chunk 169 optimal weight: 20.0000 chunk 272 optimal weight: 0.9980 chunk 166 optimal weight: 0.9980 chunk 129 optimal weight: 6.9990 chunk 189 optimal weight: 0.4980 chunk 285 optimal weight: 9.9990 chunk 263 optimal weight: 4.9990 chunk 227 optimal weight: 7.9990 chunk 23 optimal weight: 9.9990 chunk 175 optimal weight: 1.9990 overall best weight: 0.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 583 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 675 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 624 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7920 moved from start: 0.6084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.096 21839 Z= 0.185 Angle : 0.683 13.610 29696 Z= 0.342 Chirality : 0.042 0.325 3530 Planarity : 0.005 0.067 3801 Dihedral : 10.849 85.983 3397 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 14.91 Ramachandran Plot: Outliers : 0.56 % Allowed : 4.41 % Favored : 95.03 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.98 % Cis-general : 1.06 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.16), residues: 2857 helix: 1.02 (0.13), residues: 1498 sheet: 0.95 (0.26), residues: 368 loop : -0.80 (0.20), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 510 HIS 0.005 0.000 HIS F 546 PHE 0.020 0.001 PHE A 231 TYR 0.014 0.001 TYR B 593 ARG 0.004 0.000 ARG B 691 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5714 Ramachandran restraints generated. 2857 Oldfield, 0 Emsley, 2857 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 182 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 182 time to evaluate : 2.507 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 552 LEU cc_start: 0.9536 (tt) cc_final: 0.9301 (mt) REVERT: A 578 GLU cc_start: 0.7929 (tt0) cc_final: 0.7140 (tm-30) REVERT: A 640 LEU cc_start: 0.8905 (tp) cc_final: 0.8416 (mt) REVERT: A 687 LYS cc_start: 0.9542 (mttt) cc_final: 0.9339 (tppt) REVERT: A 712 MET cc_start: 0.8918 (ptp) cc_final: 0.8695 (ppp) REVERT: A 716 MET cc_start: 0.9151 (mtm) cc_final: 0.8933 (mtt) REVERT: B 368 LEU cc_start: 0.8660 (pp) cc_final: 0.8406 (mm) REVERT: B 526 GLN cc_start: 0.9404 (pt0) cc_final: 0.9198 (pt0) REVERT: B 587 LYS cc_start: 0.9056 (pttm) cc_final: 0.8727 (ptpp) REVERT: D 603 ASP cc_start: 0.8027 (t0) cc_final: 0.7651 (t0) REVERT: E 573 MET cc_start: 0.7959 (mmp) cc_final: 0.7220 (mmp) REVERT: E 587 LYS cc_start: 0.9454 (pptt) cc_final: 0.9155 (ttpp) REVERT: E 589 PHE cc_start: 0.9094 (m-80) cc_final: 0.8676 (m-80) REVERT: E 712 MET cc_start: 0.9225 (tpt) cc_final: 0.8873 (mtp) REVERT: E 720 MET cc_start: 0.8264 (tpp) cc_final: 0.7627 (tpp) REVERT: E 724 TYR cc_start: 0.8636 (m-80) cc_final: 0.7880 (m-80) REVERT: F 372 MET cc_start: 0.5357 (ppp) cc_final: 0.4685 (tpp) REVERT: F 453 MET cc_start: 0.7346 (tpp) cc_final: 0.6978 (tmm) REVERT: F 540 LEU cc_start: 0.9038 (tp) cc_final: 0.8725 (tp) REVERT: F 652 LEU cc_start: 0.9416 (mm) cc_final: 0.9027 (pp) REVERT: F 720 MET cc_start: 0.9061 (mmp) cc_final: 0.8840 (mmp) outliers start: 0 outliers final: 0 residues processed: 182 average time/residue: 0.3001 time to fit residues: 88.7872 Evaluate side-chains 157 residues out of total 2481 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 157 time to evaluate : 2.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 287 random chunks: chunk 139 optimal weight: 0.8980 chunk 180 optimal weight: 4.9990 chunk 242 optimal weight: 9.9990 chunk 69 optimal weight: 0.9980 chunk 209 optimal weight: 4.9990 chunk 33 optimal weight: 1.9990 chunk 63 optimal weight: 0.9980 chunk 228 optimal weight: 3.9990 chunk 95 optimal weight: 10.0000 chunk 234 optimal weight: 20.0000 chunk 28 optimal weight: 9.9990 overall best weight: 1.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 454 ASN ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 408 HIS D 675 GLN ** E 505 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 546 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3150 r_free = 0.3150 target = 0.042934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2820 r_free = 0.2820 target = 0.031779 restraints weight = 202830.165| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2861 r_free = 0.2861 target = 0.032525 restraints weight = 151751.713| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2873 r_free = 0.2873 target = 0.033047 restraints weight = 117017.290| |-----------------------------------------------------------------------------| r_work (final): 0.2854 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.6215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.089 21839 Z= 0.194 Angle : 0.675 12.278 29696 Z= 0.339 Chirality : 0.041 0.319 3530 Planarity : 0.005 0.067 3801 Dihedral : 10.820 86.131 3397 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 15.69 Ramachandran Plot: Outliers : 0.53 % Allowed : 4.55 % Favored : 94.92 % Rotamer: Outliers : 0.05 % Allowed : 0.38 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.98 % Cis-general : 1.06 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.57 (0.16), residues: 2857 helix: 1.06 (0.13), residues: 1497 sheet: 0.87 (0.26), residues: 369 loop : -0.78 (0.20), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 510 HIS 0.016 0.001 HIS F 546 PHE 0.020 0.001 PHE A 231 TYR 0.011 0.001 TYR D 593 ARG 0.010 0.000 ARG A 271 =============================================================================== Job complete usr+sys time: 3694.59 seconds wall clock time: 67 minutes 59.00 seconds (4079.00 seconds total)